File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecEwSw_VdwLJSw_GeomW4W4_sse4_1_single.c |
Location: | line 1868, column 5 |
Description: | Value stored to 'sh_ewald' is never read |
1 | /* |
2 | * This file is part of the GROMACS molecular simulation package. |
3 | * |
4 | * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by |
5 | * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, |
6 | * and including many others, as listed in the AUTHORS file in the |
7 | * top-level source directory and at http://www.gromacs.org. |
8 | * |
9 | * GROMACS is free software; you can redistribute it and/or |
10 | * modify it under the terms of the GNU Lesser General Public License |
11 | * as published by the Free Software Foundation; either version 2.1 |
12 | * of the License, or (at your option) any later version. |
13 | * |
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16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
17 | * Lesser General Public License for more details. |
18 | * |
19 | * You should have received a copy of the GNU Lesser General Public |
20 | * License along with GROMACS; if not, see |
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30 | * official version at http://www.gromacs.org. |
31 | * |
32 | * To help us fund GROMACS development, we humbly ask that you cite |
33 | * the research papers on the package. Check out http://www.gromacs.org. |
34 | */ |
35 | /* |
36 | * Note: this file was generated by the GROMACS sse4_1_single kernel generator. |
37 | */ |
38 | #ifdef HAVE_CONFIG_H1 |
39 | #include <config.h> |
40 | #endif |
41 | |
42 | #include <math.h> |
43 | |
44 | #include "../nb_kernel.h" |
45 | #include "types/simple.h" |
46 | #include "gromacs/math/vec.h" |
47 | #include "nrnb.h" |
48 | |
49 | #include "gromacs/simd/math_x86_sse4_1_single.h" |
50 | #include "kernelutil_x86_sse4_1_single.h" |
51 | |
52 | /* |
53 | * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwLJSw_GeomW4W4_VF_sse4_1_single |
54 | * Electrostatics interaction: Ewald |
55 | * VdW interaction: LennardJones |
56 | * Geometry: Water4-Water4 |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecEwSw_VdwLJSw_GeomW4W4_VF_sse4_1_single |
61 | (t_nblist * gmx_restrict nlist, |
62 | rvec * gmx_restrict xx, |
63 | rvec * gmx_restrict ff, |
64 | t_forcerec * gmx_restrict fr, |
65 | t_mdatoms * gmx_restrict mdatoms, |
66 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
67 | t_nrnb * gmx_restrict nrnb) |
68 | { |
69 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
70 | * just 0 for non-waters. |
71 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
72 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
73 | */ |
74 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
75 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
76 | int jnrA,jnrB,jnrC,jnrD; |
77 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
78 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
79 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
80 | real rcutoff_scalar; |
81 | real *shiftvec,*fshift,*x,*f; |
82 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
83 | real scratch[4*DIM3]; |
84 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
85 | int vdwioffset0; |
86 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
87 | int vdwioffset1; |
88 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
89 | int vdwioffset2; |
90 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
91 | int vdwioffset3; |
92 | __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
93 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
94 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
95 | int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D; |
96 | __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
97 | int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D; |
98 | __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
99 | int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D; |
100 | __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3; |
101 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
102 | __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11; |
103 | __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12; |
104 | __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13; |
105 | __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21; |
106 | __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22; |
107 | __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23; |
108 | __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31; |
109 | __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32; |
110 | __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33; |
111 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
112 | real *charge; |
113 | int nvdwtype; |
114 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
115 | int *vdwtype; |
116 | real *vdwparam; |
117 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
118 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
119 | __m128i ewitab; |
120 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
121 | real *ewtab; |
122 | __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw; |
123 | real rswitch_scalar,d_scalar; |
124 | __m128 dummy_mask,cutoff_mask; |
125 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
126 | __m128 one = _mm_set1_ps(1.0); |
127 | __m128 two = _mm_set1_ps(2.0); |
128 | x = xx[0]; |
129 | f = ff[0]; |
130 | |
131 | nri = nlist->nri; |
132 | iinr = nlist->iinr; |
133 | jindex = nlist->jindex; |
134 | jjnr = nlist->jjnr; |
135 | shiftidx = nlist->shift; |
136 | gid = nlist->gid; |
137 | shiftvec = fr->shift_vec[0]; |
138 | fshift = fr->fshift[0]; |
139 | facel = _mm_set1_ps(fr->epsfac); |
140 | charge = mdatoms->chargeA; |
141 | nvdwtype = fr->ntype; |
142 | vdwparam = fr->nbfp; |
143 | vdwtype = mdatoms->typeA; |
144 | |
145 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
146 | ewtab = fr->ic->tabq_coul_FDV0; |
147 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
148 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
149 | |
150 | /* Setup water-specific parameters */ |
151 | inr = nlist->iinr[0]; |
152 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
153 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
154 | iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3])); |
155 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
156 | |
157 | jq1 = _mm_set1_ps(charge[inr+1]); |
158 | jq2 = _mm_set1_ps(charge[inr+2]); |
159 | jq3 = _mm_set1_ps(charge[inr+3]); |
160 | vdwjidx0A = 2*vdwtype[inr+0]; |
161 | c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]); |
162 | c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]); |
163 | qq11 = _mm_mul_ps(iq1,jq1); |
164 | qq12 = _mm_mul_ps(iq1,jq2); |
165 | qq13 = _mm_mul_ps(iq1,jq3); |
166 | qq21 = _mm_mul_ps(iq2,jq1); |
167 | qq22 = _mm_mul_ps(iq2,jq2); |
168 | qq23 = _mm_mul_ps(iq2,jq3); |
169 | qq31 = _mm_mul_ps(iq3,jq1); |
170 | qq32 = _mm_mul_ps(iq3,jq2); |
171 | qq33 = _mm_mul_ps(iq3,jq3); |
172 | |
173 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
174 | rcutoff_scalar = fr->rcoulomb; |
175 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
176 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
177 | |
178 | rswitch_scalar = fr->rcoulomb_switch; |
179 | rswitch = _mm_set1_ps(rswitch_scalar); |
180 | /* Setup switch parameters */ |
181 | d_scalar = rcutoff_scalar-rswitch_scalar; |
182 | d = _mm_set1_ps(d_scalar); |
183 | swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar)); |
184 | swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar)); |
185 | swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar)); |
186 | swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar)); |
187 | swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar)); |
188 | swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar)); |
189 | |
190 | /* Avoid stupid compiler warnings */ |
191 | jnrA = jnrB = jnrC = jnrD = 0; |
192 | j_coord_offsetA = 0; |
193 | j_coord_offsetB = 0; |
194 | j_coord_offsetC = 0; |
195 | j_coord_offsetD = 0; |
196 | |
197 | outeriter = 0; |
198 | inneriter = 0; |
199 | |
200 | for(iidx=0;iidx<4*DIM3;iidx++) |
201 | { |
202 | scratch[iidx] = 0.0; |
203 | } |
204 | |
205 | /* Start outer loop over neighborlists */ |
206 | for(iidx=0; iidx<nri; iidx++) |
207 | { |
208 | /* Load shift vector for this list */ |
209 | i_shift_offset = DIM3*shiftidx[iidx]; |
210 | |
211 | /* Load limits for loop over neighbors */ |
212 | j_index_start = jindex[iidx]; |
213 | j_index_end = jindex[iidx+1]; |
214 | |
215 | /* Get outer coordinate index */ |
216 | inr = iinr[iidx]; |
217 | i_coord_offset = DIM3*inr; |
218 | |
219 | /* Load i particle coords and add shift vector */ |
220 | gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
221 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3); |
222 | |
223 | fix0 = _mm_setzero_ps(); |
224 | fiy0 = _mm_setzero_ps(); |
225 | fiz0 = _mm_setzero_ps(); |
226 | fix1 = _mm_setzero_ps(); |
227 | fiy1 = _mm_setzero_ps(); |
228 | fiz1 = _mm_setzero_ps(); |
229 | fix2 = _mm_setzero_ps(); |
230 | fiy2 = _mm_setzero_ps(); |
231 | fiz2 = _mm_setzero_ps(); |
232 | fix3 = _mm_setzero_ps(); |
233 | fiy3 = _mm_setzero_ps(); |
234 | fiz3 = _mm_setzero_ps(); |
235 | |
236 | /* Reset potential sums */ |
237 | velecsum = _mm_setzero_ps(); |
238 | vvdwsum = _mm_setzero_ps(); |
239 | |
240 | /* Start inner kernel loop */ |
241 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
242 | { |
243 | |
244 | /* Get j neighbor index, and coordinate index */ |
245 | jnrA = jjnr[jidx]; |
246 | jnrB = jjnr[jidx+1]; |
247 | jnrC = jjnr[jidx+2]; |
248 | jnrD = jjnr[jidx+3]; |
249 | j_coord_offsetA = DIM3*jnrA; |
250 | j_coord_offsetB = DIM3*jnrB; |
251 | j_coord_offsetC = DIM3*jnrC; |
252 | j_coord_offsetD = DIM3*jnrD; |
253 | |
254 | /* load j atom coordinates */ |
255 | gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
256 | x+j_coord_offsetC,x+j_coord_offsetD, |
257 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2, |
258 | &jy2,&jz2,&jx3,&jy3,&jz3); |
259 | |
260 | /* Calculate displacement vector */ |
261 | dx00 = _mm_sub_ps(ix0,jx0); |
262 | dy00 = _mm_sub_ps(iy0,jy0); |
263 | dz00 = _mm_sub_ps(iz0,jz0); |
264 | dx11 = _mm_sub_ps(ix1,jx1); |
265 | dy11 = _mm_sub_ps(iy1,jy1); |
266 | dz11 = _mm_sub_ps(iz1,jz1); |
267 | dx12 = _mm_sub_ps(ix1,jx2); |
268 | dy12 = _mm_sub_ps(iy1,jy2); |
269 | dz12 = _mm_sub_ps(iz1,jz2); |
270 | dx13 = _mm_sub_ps(ix1,jx3); |
271 | dy13 = _mm_sub_ps(iy1,jy3); |
272 | dz13 = _mm_sub_ps(iz1,jz3); |
273 | dx21 = _mm_sub_ps(ix2,jx1); |
274 | dy21 = _mm_sub_ps(iy2,jy1); |
275 | dz21 = _mm_sub_ps(iz2,jz1); |
276 | dx22 = _mm_sub_ps(ix2,jx2); |
277 | dy22 = _mm_sub_ps(iy2,jy2); |
278 | dz22 = _mm_sub_ps(iz2,jz2); |
279 | dx23 = _mm_sub_ps(ix2,jx3); |
280 | dy23 = _mm_sub_ps(iy2,jy3); |
281 | dz23 = _mm_sub_ps(iz2,jz3); |
282 | dx31 = _mm_sub_ps(ix3,jx1); |
283 | dy31 = _mm_sub_ps(iy3,jy1); |
284 | dz31 = _mm_sub_ps(iz3,jz1); |
285 | dx32 = _mm_sub_ps(ix3,jx2); |
286 | dy32 = _mm_sub_ps(iy3,jy2); |
287 | dz32 = _mm_sub_ps(iz3,jz2); |
288 | dx33 = _mm_sub_ps(ix3,jx3); |
289 | dy33 = _mm_sub_ps(iy3,jy3); |
290 | dz33 = _mm_sub_ps(iz3,jz3); |
291 | |
292 | /* Calculate squared distance and things based on it */ |
293 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
294 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
295 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
296 | rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13); |
297 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
298 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
299 | rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23); |
300 | rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31); |
301 | rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32); |
302 | rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33); |
303 | |
304 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
305 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
306 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
307 | rinv13 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq13); |
308 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
309 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
310 | rinv23 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq23); |
311 | rinv31 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq31); |
312 | rinv32 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq32); |
313 | rinv33 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq33); |
314 | |
315 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
316 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
317 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
318 | rinvsq13 = _mm_mul_ps(rinv13,rinv13); |
319 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
320 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
321 | rinvsq23 = _mm_mul_ps(rinv23,rinv23); |
322 | rinvsq31 = _mm_mul_ps(rinv31,rinv31); |
323 | rinvsq32 = _mm_mul_ps(rinv32,rinv32); |
324 | rinvsq33 = _mm_mul_ps(rinv33,rinv33); |
325 | |
326 | fjx0 = _mm_setzero_ps(); |
327 | fjy0 = _mm_setzero_ps(); |
328 | fjz0 = _mm_setzero_ps(); |
329 | fjx1 = _mm_setzero_ps(); |
330 | fjy1 = _mm_setzero_ps(); |
331 | fjz1 = _mm_setzero_ps(); |
332 | fjx2 = _mm_setzero_ps(); |
333 | fjy2 = _mm_setzero_ps(); |
334 | fjz2 = _mm_setzero_ps(); |
335 | fjx3 = _mm_setzero_ps(); |
336 | fjy3 = _mm_setzero_ps(); |
337 | fjz3 = _mm_setzero_ps(); |
338 | |
339 | /************************** |
340 | * CALCULATE INTERACTIONS * |
341 | **************************/ |
342 | |
343 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
344 | { |
345 | |
346 | r00 = _mm_mul_ps(rsq00,rinv00); |
347 | |
348 | /* LENNARD-JONES DISPERSION/REPULSION */ |
349 | |
350 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
351 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
352 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
353 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
354 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
355 | |
356 | d = _mm_sub_ps(r00,rswitch); |
357 | d = _mm_max_ps(d,_mm_setzero_ps()); |
358 | d2 = _mm_mul_ps(d,d); |
359 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
360 | |
361 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
362 | |
363 | /* Evaluate switch function */ |
364 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
365 | fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) ); |
366 | vvdw = _mm_mul_ps(vvdw,sw); |
367 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
368 | |
369 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
370 | vvdw = _mm_and_ps(vvdw,cutoff_mask); |
371 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
372 | |
373 | fscal = fvdw; |
374 | |
375 | fscal = _mm_and_ps(fscal,cutoff_mask); |
376 | |
377 | /* Calculate temporary vectorial force */ |
378 | tx = _mm_mul_ps(fscal,dx00); |
379 | ty = _mm_mul_ps(fscal,dy00); |
380 | tz = _mm_mul_ps(fscal,dz00); |
381 | |
382 | /* Update vectorial force */ |
383 | fix0 = _mm_add_ps(fix0,tx); |
384 | fiy0 = _mm_add_ps(fiy0,ty); |
385 | fiz0 = _mm_add_ps(fiz0,tz); |
386 | |
387 | fjx0 = _mm_add_ps(fjx0,tx); |
388 | fjy0 = _mm_add_ps(fjy0,ty); |
389 | fjz0 = _mm_add_ps(fjz0,tz); |
390 | |
391 | } |
392 | |
393 | /************************** |
394 | * CALCULATE INTERACTIONS * |
395 | **************************/ |
396 | |
397 | if (gmx_mm_any_lt(rsq11,rcutoff2)) |
398 | { |
399 | |
400 | r11 = _mm_mul_ps(rsq11,rinv11); |
401 | |
402 | /* EWALD ELECTROSTATICS */ |
403 | |
404 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
405 | ewrt = _mm_mul_ps(r11,ewtabscale); |
406 | ewitab = _mm_cvttps_epi32(ewrt); |
407 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
408 | ewitab = _mm_slli_epi32(ewitab,2); |
409 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
410 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
411 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
412 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
413 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
414 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
415 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
416 | velec = _mm_mul_ps(qq11,_mm_sub_ps(rinv11,velec)); |
417 | felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec)); |
418 | |
419 | d = _mm_sub_ps(r11,rswitch); |
420 | d = _mm_max_ps(d,_mm_setzero_ps()); |
421 | d2 = _mm_mul_ps(d,d); |
422 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
423 | |
424 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
425 | |
426 | /* Evaluate switch function */ |
427 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
428 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv11,_mm_mul_ps(velec,dsw)) ); |
429 | velec = _mm_mul_ps(velec,sw); |
430 | cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2); |
431 | |
432 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
433 | velec = _mm_and_ps(velec,cutoff_mask); |
434 | velecsum = _mm_add_ps(velecsum,velec); |
435 | |
436 | fscal = felec; |
437 | |
438 | fscal = _mm_and_ps(fscal,cutoff_mask); |
439 | |
440 | /* Calculate temporary vectorial force */ |
441 | tx = _mm_mul_ps(fscal,dx11); |
442 | ty = _mm_mul_ps(fscal,dy11); |
443 | tz = _mm_mul_ps(fscal,dz11); |
444 | |
445 | /* Update vectorial force */ |
446 | fix1 = _mm_add_ps(fix1,tx); |
447 | fiy1 = _mm_add_ps(fiy1,ty); |
448 | fiz1 = _mm_add_ps(fiz1,tz); |
449 | |
450 | fjx1 = _mm_add_ps(fjx1,tx); |
451 | fjy1 = _mm_add_ps(fjy1,ty); |
452 | fjz1 = _mm_add_ps(fjz1,tz); |
453 | |
454 | } |
455 | |
456 | /************************** |
457 | * CALCULATE INTERACTIONS * |
458 | **************************/ |
459 | |
460 | if (gmx_mm_any_lt(rsq12,rcutoff2)) |
461 | { |
462 | |
463 | r12 = _mm_mul_ps(rsq12,rinv12); |
464 | |
465 | /* EWALD ELECTROSTATICS */ |
466 | |
467 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
468 | ewrt = _mm_mul_ps(r12,ewtabscale); |
469 | ewitab = _mm_cvttps_epi32(ewrt); |
470 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
471 | ewitab = _mm_slli_epi32(ewitab,2); |
472 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
473 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
474 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
475 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
476 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
477 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
478 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
479 | velec = _mm_mul_ps(qq12,_mm_sub_ps(rinv12,velec)); |
480 | felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec)); |
481 | |
482 | d = _mm_sub_ps(r12,rswitch); |
483 | d = _mm_max_ps(d,_mm_setzero_ps()); |
484 | d2 = _mm_mul_ps(d,d); |
485 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
486 | |
487 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
488 | |
489 | /* Evaluate switch function */ |
490 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
491 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv12,_mm_mul_ps(velec,dsw)) ); |
492 | velec = _mm_mul_ps(velec,sw); |
493 | cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2); |
494 | |
495 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
496 | velec = _mm_and_ps(velec,cutoff_mask); |
497 | velecsum = _mm_add_ps(velecsum,velec); |
498 | |
499 | fscal = felec; |
500 | |
501 | fscal = _mm_and_ps(fscal,cutoff_mask); |
502 | |
503 | /* Calculate temporary vectorial force */ |
504 | tx = _mm_mul_ps(fscal,dx12); |
505 | ty = _mm_mul_ps(fscal,dy12); |
506 | tz = _mm_mul_ps(fscal,dz12); |
507 | |
508 | /* Update vectorial force */ |
509 | fix1 = _mm_add_ps(fix1,tx); |
510 | fiy1 = _mm_add_ps(fiy1,ty); |
511 | fiz1 = _mm_add_ps(fiz1,tz); |
512 | |
513 | fjx2 = _mm_add_ps(fjx2,tx); |
514 | fjy2 = _mm_add_ps(fjy2,ty); |
515 | fjz2 = _mm_add_ps(fjz2,tz); |
516 | |
517 | } |
518 | |
519 | /************************** |
520 | * CALCULATE INTERACTIONS * |
521 | **************************/ |
522 | |
523 | if (gmx_mm_any_lt(rsq13,rcutoff2)) |
524 | { |
525 | |
526 | r13 = _mm_mul_ps(rsq13,rinv13); |
527 | |
528 | /* EWALD ELECTROSTATICS */ |
529 | |
530 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
531 | ewrt = _mm_mul_ps(r13,ewtabscale); |
532 | ewitab = _mm_cvttps_epi32(ewrt); |
533 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
534 | ewitab = _mm_slli_epi32(ewitab,2); |
535 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
536 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
537 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
538 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
539 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
540 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
541 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
542 | velec = _mm_mul_ps(qq13,_mm_sub_ps(rinv13,velec)); |
543 | felec = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec)); |
544 | |
545 | d = _mm_sub_ps(r13,rswitch); |
546 | d = _mm_max_ps(d,_mm_setzero_ps()); |
547 | d2 = _mm_mul_ps(d,d); |
548 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
549 | |
550 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
551 | |
552 | /* Evaluate switch function */ |
553 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
554 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv13,_mm_mul_ps(velec,dsw)) ); |
555 | velec = _mm_mul_ps(velec,sw); |
556 | cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2); |
557 | |
558 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
559 | velec = _mm_and_ps(velec,cutoff_mask); |
560 | velecsum = _mm_add_ps(velecsum,velec); |
561 | |
562 | fscal = felec; |
563 | |
564 | fscal = _mm_and_ps(fscal,cutoff_mask); |
565 | |
566 | /* Calculate temporary vectorial force */ |
567 | tx = _mm_mul_ps(fscal,dx13); |
568 | ty = _mm_mul_ps(fscal,dy13); |
569 | tz = _mm_mul_ps(fscal,dz13); |
570 | |
571 | /* Update vectorial force */ |
572 | fix1 = _mm_add_ps(fix1,tx); |
573 | fiy1 = _mm_add_ps(fiy1,ty); |
574 | fiz1 = _mm_add_ps(fiz1,tz); |
575 | |
576 | fjx3 = _mm_add_ps(fjx3,tx); |
577 | fjy3 = _mm_add_ps(fjy3,ty); |
578 | fjz3 = _mm_add_ps(fjz3,tz); |
579 | |
580 | } |
581 | |
582 | /************************** |
583 | * CALCULATE INTERACTIONS * |
584 | **************************/ |
585 | |
586 | if (gmx_mm_any_lt(rsq21,rcutoff2)) |
587 | { |
588 | |
589 | r21 = _mm_mul_ps(rsq21,rinv21); |
590 | |
591 | /* EWALD ELECTROSTATICS */ |
592 | |
593 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
594 | ewrt = _mm_mul_ps(r21,ewtabscale); |
595 | ewitab = _mm_cvttps_epi32(ewrt); |
596 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
597 | ewitab = _mm_slli_epi32(ewitab,2); |
598 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
599 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
600 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
601 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
602 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
603 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
604 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
605 | velec = _mm_mul_ps(qq21,_mm_sub_ps(rinv21,velec)); |
606 | felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec)); |
607 | |
608 | d = _mm_sub_ps(r21,rswitch); |
609 | d = _mm_max_ps(d,_mm_setzero_ps()); |
610 | d2 = _mm_mul_ps(d,d); |
611 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
612 | |
613 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
614 | |
615 | /* Evaluate switch function */ |
616 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
617 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv21,_mm_mul_ps(velec,dsw)) ); |
618 | velec = _mm_mul_ps(velec,sw); |
619 | cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2); |
620 | |
621 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
622 | velec = _mm_and_ps(velec,cutoff_mask); |
623 | velecsum = _mm_add_ps(velecsum,velec); |
624 | |
625 | fscal = felec; |
626 | |
627 | fscal = _mm_and_ps(fscal,cutoff_mask); |
628 | |
629 | /* Calculate temporary vectorial force */ |
630 | tx = _mm_mul_ps(fscal,dx21); |
631 | ty = _mm_mul_ps(fscal,dy21); |
632 | tz = _mm_mul_ps(fscal,dz21); |
633 | |
634 | /* Update vectorial force */ |
635 | fix2 = _mm_add_ps(fix2,tx); |
636 | fiy2 = _mm_add_ps(fiy2,ty); |
637 | fiz2 = _mm_add_ps(fiz2,tz); |
638 | |
639 | fjx1 = _mm_add_ps(fjx1,tx); |
640 | fjy1 = _mm_add_ps(fjy1,ty); |
641 | fjz1 = _mm_add_ps(fjz1,tz); |
642 | |
643 | } |
644 | |
645 | /************************** |
646 | * CALCULATE INTERACTIONS * |
647 | **************************/ |
648 | |
649 | if (gmx_mm_any_lt(rsq22,rcutoff2)) |
650 | { |
651 | |
652 | r22 = _mm_mul_ps(rsq22,rinv22); |
653 | |
654 | /* EWALD ELECTROSTATICS */ |
655 | |
656 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
657 | ewrt = _mm_mul_ps(r22,ewtabscale); |
658 | ewitab = _mm_cvttps_epi32(ewrt); |
659 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
660 | ewitab = _mm_slli_epi32(ewitab,2); |
661 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
662 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
663 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
664 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
665 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
666 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
667 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
668 | velec = _mm_mul_ps(qq22,_mm_sub_ps(rinv22,velec)); |
669 | felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec)); |
670 | |
671 | d = _mm_sub_ps(r22,rswitch); |
672 | d = _mm_max_ps(d,_mm_setzero_ps()); |
673 | d2 = _mm_mul_ps(d,d); |
674 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
675 | |
676 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
677 | |
678 | /* Evaluate switch function */ |
679 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
680 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv22,_mm_mul_ps(velec,dsw)) ); |
681 | velec = _mm_mul_ps(velec,sw); |
682 | cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2); |
683 | |
684 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
685 | velec = _mm_and_ps(velec,cutoff_mask); |
686 | velecsum = _mm_add_ps(velecsum,velec); |
687 | |
688 | fscal = felec; |
689 | |
690 | fscal = _mm_and_ps(fscal,cutoff_mask); |
691 | |
692 | /* Calculate temporary vectorial force */ |
693 | tx = _mm_mul_ps(fscal,dx22); |
694 | ty = _mm_mul_ps(fscal,dy22); |
695 | tz = _mm_mul_ps(fscal,dz22); |
696 | |
697 | /* Update vectorial force */ |
698 | fix2 = _mm_add_ps(fix2,tx); |
699 | fiy2 = _mm_add_ps(fiy2,ty); |
700 | fiz2 = _mm_add_ps(fiz2,tz); |
701 | |
702 | fjx2 = _mm_add_ps(fjx2,tx); |
703 | fjy2 = _mm_add_ps(fjy2,ty); |
704 | fjz2 = _mm_add_ps(fjz2,tz); |
705 | |
706 | } |
707 | |
708 | /************************** |
709 | * CALCULATE INTERACTIONS * |
710 | **************************/ |
711 | |
712 | if (gmx_mm_any_lt(rsq23,rcutoff2)) |
713 | { |
714 | |
715 | r23 = _mm_mul_ps(rsq23,rinv23); |
716 | |
717 | /* EWALD ELECTROSTATICS */ |
718 | |
719 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
720 | ewrt = _mm_mul_ps(r23,ewtabscale); |
721 | ewitab = _mm_cvttps_epi32(ewrt); |
722 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
723 | ewitab = _mm_slli_epi32(ewitab,2); |
724 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
725 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
726 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
727 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
728 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
729 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
730 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
731 | velec = _mm_mul_ps(qq23,_mm_sub_ps(rinv23,velec)); |
732 | felec = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec)); |
733 | |
734 | d = _mm_sub_ps(r23,rswitch); |
735 | d = _mm_max_ps(d,_mm_setzero_ps()); |
736 | d2 = _mm_mul_ps(d,d); |
737 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
738 | |
739 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
740 | |
741 | /* Evaluate switch function */ |
742 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
743 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv23,_mm_mul_ps(velec,dsw)) ); |
744 | velec = _mm_mul_ps(velec,sw); |
745 | cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2); |
746 | |
747 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
748 | velec = _mm_and_ps(velec,cutoff_mask); |
749 | velecsum = _mm_add_ps(velecsum,velec); |
750 | |
751 | fscal = felec; |
752 | |
753 | fscal = _mm_and_ps(fscal,cutoff_mask); |
754 | |
755 | /* Calculate temporary vectorial force */ |
756 | tx = _mm_mul_ps(fscal,dx23); |
757 | ty = _mm_mul_ps(fscal,dy23); |
758 | tz = _mm_mul_ps(fscal,dz23); |
759 | |
760 | /* Update vectorial force */ |
761 | fix2 = _mm_add_ps(fix2,tx); |
762 | fiy2 = _mm_add_ps(fiy2,ty); |
763 | fiz2 = _mm_add_ps(fiz2,tz); |
764 | |
765 | fjx3 = _mm_add_ps(fjx3,tx); |
766 | fjy3 = _mm_add_ps(fjy3,ty); |
767 | fjz3 = _mm_add_ps(fjz3,tz); |
768 | |
769 | } |
770 | |
771 | /************************** |
772 | * CALCULATE INTERACTIONS * |
773 | **************************/ |
774 | |
775 | if (gmx_mm_any_lt(rsq31,rcutoff2)) |
776 | { |
777 | |
778 | r31 = _mm_mul_ps(rsq31,rinv31); |
779 | |
780 | /* EWALD ELECTROSTATICS */ |
781 | |
782 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
783 | ewrt = _mm_mul_ps(r31,ewtabscale); |
784 | ewitab = _mm_cvttps_epi32(ewrt); |
785 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
786 | ewitab = _mm_slli_epi32(ewitab,2); |
787 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
788 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
789 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
790 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
791 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
792 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
793 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
794 | velec = _mm_mul_ps(qq31,_mm_sub_ps(rinv31,velec)); |
795 | felec = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec)); |
796 | |
797 | d = _mm_sub_ps(r31,rswitch); |
798 | d = _mm_max_ps(d,_mm_setzero_ps()); |
799 | d2 = _mm_mul_ps(d,d); |
800 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
801 | |
802 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
803 | |
804 | /* Evaluate switch function */ |
805 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
806 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv31,_mm_mul_ps(velec,dsw)) ); |
807 | velec = _mm_mul_ps(velec,sw); |
808 | cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2); |
809 | |
810 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
811 | velec = _mm_and_ps(velec,cutoff_mask); |
812 | velecsum = _mm_add_ps(velecsum,velec); |
813 | |
814 | fscal = felec; |
815 | |
816 | fscal = _mm_and_ps(fscal,cutoff_mask); |
817 | |
818 | /* Calculate temporary vectorial force */ |
819 | tx = _mm_mul_ps(fscal,dx31); |
820 | ty = _mm_mul_ps(fscal,dy31); |
821 | tz = _mm_mul_ps(fscal,dz31); |
822 | |
823 | /* Update vectorial force */ |
824 | fix3 = _mm_add_ps(fix3,tx); |
825 | fiy3 = _mm_add_ps(fiy3,ty); |
826 | fiz3 = _mm_add_ps(fiz3,tz); |
827 | |
828 | fjx1 = _mm_add_ps(fjx1,tx); |
829 | fjy1 = _mm_add_ps(fjy1,ty); |
830 | fjz1 = _mm_add_ps(fjz1,tz); |
831 | |
832 | } |
833 | |
834 | /************************** |
835 | * CALCULATE INTERACTIONS * |
836 | **************************/ |
837 | |
838 | if (gmx_mm_any_lt(rsq32,rcutoff2)) |
839 | { |
840 | |
841 | r32 = _mm_mul_ps(rsq32,rinv32); |
842 | |
843 | /* EWALD ELECTROSTATICS */ |
844 | |
845 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
846 | ewrt = _mm_mul_ps(r32,ewtabscale); |
847 | ewitab = _mm_cvttps_epi32(ewrt); |
848 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
849 | ewitab = _mm_slli_epi32(ewitab,2); |
850 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
851 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
852 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
853 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
854 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
855 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
856 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
857 | velec = _mm_mul_ps(qq32,_mm_sub_ps(rinv32,velec)); |
858 | felec = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec)); |
859 | |
860 | d = _mm_sub_ps(r32,rswitch); |
861 | d = _mm_max_ps(d,_mm_setzero_ps()); |
862 | d2 = _mm_mul_ps(d,d); |
863 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
864 | |
865 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
866 | |
867 | /* Evaluate switch function */ |
868 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
869 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv32,_mm_mul_ps(velec,dsw)) ); |
870 | velec = _mm_mul_ps(velec,sw); |
871 | cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2); |
872 | |
873 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
874 | velec = _mm_and_ps(velec,cutoff_mask); |
875 | velecsum = _mm_add_ps(velecsum,velec); |
876 | |
877 | fscal = felec; |
878 | |
879 | fscal = _mm_and_ps(fscal,cutoff_mask); |
880 | |
881 | /* Calculate temporary vectorial force */ |
882 | tx = _mm_mul_ps(fscal,dx32); |
883 | ty = _mm_mul_ps(fscal,dy32); |
884 | tz = _mm_mul_ps(fscal,dz32); |
885 | |
886 | /* Update vectorial force */ |
887 | fix3 = _mm_add_ps(fix3,tx); |
888 | fiy3 = _mm_add_ps(fiy3,ty); |
889 | fiz3 = _mm_add_ps(fiz3,tz); |
890 | |
891 | fjx2 = _mm_add_ps(fjx2,tx); |
892 | fjy2 = _mm_add_ps(fjy2,ty); |
893 | fjz2 = _mm_add_ps(fjz2,tz); |
894 | |
895 | } |
896 | |
897 | /************************** |
898 | * CALCULATE INTERACTIONS * |
899 | **************************/ |
900 | |
901 | if (gmx_mm_any_lt(rsq33,rcutoff2)) |
902 | { |
903 | |
904 | r33 = _mm_mul_ps(rsq33,rinv33); |
905 | |
906 | /* EWALD ELECTROSTATICS */ |
907 | |
908 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
909 | ewrt = _mm_mul_ps(r33,ewtabscale); |
910 | ewitab = _mm_cvttps_epi32(ewrt); |
911 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
912 | ewitab = _mm_slli_epi32(ewitab,2); |
913 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
914 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
915 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
916 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
917 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
918 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
919 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
920 | velec = _mm_mul_ps(qq33,_mm_sub_ps(rinv33,velec)); |
921 | felec = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec)); |
922 | |
923 | d = _mm_sub_ps(r33,rswitch); |
924 | d = _mm_max_ps(d,_mm_setzero_ps()); |
925 | d2 = _mm_mul_ps(d,d); |
926 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
927 | |
928 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
929 | |
930 | /* Evaluate switch function */ |
931 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
932 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv33,_mm_mul_ps(velec,dsw)) ); |
933 | velec = _mm_mul_ps(velec,sw); |
934 | cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2); |
935 | |
936 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
937 | velec = _mm_and_ps(velec,cutoff_mask); |
938 | velecsum = _mm_add_ps(velecsum,velec); |
939 | |
940 | fscal = felec; |
941 | |
942 | fscal = _mm_and_ps(fscal,cutoff_mask); |
943 | |
944 | /* Calculate temporary vectorial force */ |
945 | tx = _mm_mul_ps(fscal,dx33); |
946 | ty = _mm_mul_ps(fscal,dy33); |
947 | tz = _mm_mul_ps(fscal,dz33); |
948 | |
949 | /* Update vectorial force */ |
950 | fix3 = _mm_add_ps(fix3,tx); |
951 | fiy3 = _mm_add_ps(fiy3,ty); |
952 | fiz3 = _mm_add_ps(fiz3,tz); |
953 | |
954 | fjx3 = _mm_add_ps(fjx3,tx); |
955 | fjy3 = _mm_add_ps(fjy3,ty); |
956 | fjz3 = _mm_add_ps(fjz3,tz); |
957 | |
958 | } |
959 | |
960 | fjptrA = f+j_coord_offsetA; |
961 | fjptrB = f+j_coord_offsetB; |
962 | fjptrC = f+j_coord_offsetC; |
963 | fjptrD = f+j_coord_offsetD; |
964 | |
965 | gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
966 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1, |
967 | fjx2,fjy2,fjz2,fjx3,fjy3,fjz3); |
968 | |
969 | /* Inner loop uses 647 flops */ |
970 | } |
971 | |
972 | if(jidx<j_index_end) |
973 | { |
974 | |
975 | /* Get j neighbor index, and coordinate index */ |
976 | jnrlistA = jjnr[jidx]; |
977 | jnrlistB = jjnr[jidx+1]; |
978 | jnrlistC = jjnr[jidx+2]; |
979 | jnrlistD = jjnr[jidx+3]; |
980 | /* Sign of each element will be negative for non-real atoms. |
981 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
982 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
983 | */ |
984 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
985 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
986 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
987 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
988 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
989 | j_coord_offsetA = DIM3*jnrA; |
990 | j_coord_offsetB = DIM3*jnrB; |
991 | j_coord_offsetC = DIM3*jnrC; |
992 | j_coord_offsetD = DIM3*jnrD; |
993 | |
994 | /* load j atom coordinates */ |
995 | gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
996 | x+j_coord_offsetC,x+j_coord_offsetD, |
997 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2, |
998 | &jy2,&jz2,&jx3,&jy3,&jz3); |
999 | |
1000 | /* Calculate displacement vector */ |
1001 | dx00 = _mm_sub_ps(ix0,jx0); |
1002 | dy00 = _mm_sub_ps(iy0,jy0); |
1003 | dz00 = _mm_sub_ps(iz0,jz0); |
1004 | dx11 = _mm_sub_ps(ix1,jx1); |
1005 | dy11 = _mm_sub_ps(iy1,jy1); |
1006 | dz11 = _mm_sub_ps(iz1,jz1); |
1007 | dx12 = _mm_sub_ps(ix1,jx2); |
1008 | dy12 = _mm_sub_ps(iy1,jy2); |
1009 | dz12 = _mm_sub_ps(iz1,jz2); |
1010 | dx13 = _mm_sub_ps(ix1,jx3); |
1011 | dy13 = _mm_sub_ps(iy1,jy3); |
1012 | dz13 = _mm_sub_ps(iz1,jz3); |
1013 | dx21 = _mm_sub_ps(ix2,jx1); |
1014 | dy21 = _mm_sub_ps(iy2,jy1); |
1015 | dz21 = _mm_sub_ps(iz2,jz1); |
1016 | dx22 = _mm_sub_ps(ix2,jx2); |
1017 | dy22 = _mm_sub_ps(iy2,jy2); |
1018 | dz22 = _mm_sub_ps(iz2,jz2); |
1019 | dx23 = _mm_sub_ps(ix2,jx3); |
1020 | dy23 = _mm_sub_ps(iy2,jy3); |
1021 | dz23 = _mm_sub_ps(iz2,jz3); |
1022 | dx31 = _mm_sub_ps(ix3,jx1); |
1023 | dy31 = _mm_sub_ps(iy3,jy1); |
1024 | dz31 = _mm_sub_ps(iz3,jz1); |
1025 | dx32 = _mm_sub_ps(ix3,jx2); |
1026 | dy32 = _mm_sub_ps(iy3,jy2); |
1027 | dz32 = _mm_sub_ps(iz3,jz2); |
1028 | dx33 = _mm_sub_ps(ix3,jx3); |
1029 | dy33 = _mm_sub_ps(iy3,jy3); |
1030 | dz33 = _mm_sub_ps(iz3,jz3); |
1031 | |
1032 | /* Calculate squared distance and things based on it */ |
1033 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
1034 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
1035 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
1036 | rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13); |
1037 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
1038 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
1039 | rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23); |
1040 | rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31); |
1041 | rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32); |
1042 | rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33); |
1043 | |
1044 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
1045 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
1046 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
1047 | rinv13 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq13); |
1048 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
1049 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
1050 | rinv23 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq23); |
1051 | rinv31 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq31); |
1052 | rinv32 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq32); |
1053 | rinv33 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq33); |
1054 | |
1055 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
1056 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
1057 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
1058 | rinvsq13 = _mm_mul_ps(rinv13,rinv13); |
1059 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
1060 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
1061 | rinvsq23 = _mm_mul_ps(rinv23,rinv23); |
1062 | rinvsq31 = _mm_mul_ps(rinv31,rinv31); |
1063 | rinvsq32 = _mm_mul_ps(rinv32,rinv32); |
1064 | rinvsq33 = _mm_mul_ps(rinv33,rinv33); |
1065 | |
1066 | fjx0 = _mm_setzero_ps(); |
1067 | fjy0 = _mm_setzero_ps(); |
1068 | fjz0 = _mm_setzero_ps(); |
1069 | fjx1 = _mm_setzero_ps(); |
1070 | fjy1 = _mm_setzero_ps(); |
1071 | fjz1 = _mm_setzero_ps(); |
1072 | fjx2 = _mm_setzero_ps(); |
1073 | fjy2 = _mm_setzero_ps(); |
1074 | fjz2 = _mm_setzero_ps(); |
1075 | fjx3 = _mm_setzero_ps(); |
1076 | fjy3 = _mm_setzero_ps(); |
1077 | fjz3 = _mm_setzero_ps(); |
1078 | |
1079 | /************************** |
1080 | * CALCULATE INTERACTIONS * |
1081 | **************************/ |
1082 | |
1083 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
1084 | { |
1085 | |
1086 | r00 = _mm_mul_ps(rsq00,rinv00); |
1087 | r00 = _mm_andnot_ps(dummy_mask,r00); |
1088 | |
1089 | /* LENNARD-JONES DISPERSION/REPULSION */ |
1090 | |
1091 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
1092 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
1093 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
1094 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
1095 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
1096 | |
1097 | d = _mm_sub_ps(r00,rswitch); |
1098 | d = _mm_max_ps(d,_mm_setzero_ps()); |
1099 | d2 = _mm_mul_ps(d,d); |
1100 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
1101 | |
1102 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
1103 | |
1104 | /* Evaluate switch function */ |
1105 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
1106 | fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) ); |
1107 | vvdw = _mm_mul_ps(vvdw,sw); |
1108 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
1109 | |
1110 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1111 | vvdw = _mm_and_ps(vvdw,cutoff_mask); |
1112 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
1113 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
1114 | |
1115 | fscal = fvdw; |
1116 | |
1117 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1118 | |
1119 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1120 | |
1121 | /* Calculate temporary vectorial force */ |
1122 | tx = _mm_mul_ps(fscal,dx00); |
1123 | ty = _mm_mul_ps(fscal,dy00); |
1124 | tz = _mm_mul_ps(fscal,dz00); |
1125 | |
1126 | /* Update vectorial force */ |
1127 | fix0 = _mm_add_ps(fix0,tx); |
1128 | fiy0 = _mm_add_ps(fiy0,ty); |
1129 | fiz0 = _mm_add_ps(fiz0,tz); |
1130 | |
1131 | fjx0 = _mm_add_ps(fjx0,tx); |
1132 | fjy0 = _mm_add_ps(fjy0,ty); |
1133 | fjz0 = _mm_add_ps(fjz0,tz); |
1134 | |
1135 | } |
1136 | |
1137 | /************************** |
1138 | * CALCULATE INTERACTIONS * |
1139 | **************************/ |
1140 | |
1141 | if (gmx_mm_any_lt(rsq11,rcutoff2)) |
1142 | { |
1143 | |
1144 | r11 = _mm_mul_ps(rsq11,rinv11); |
1145 | r11 = _mm_andnot_ps(dummy_mask,r11); |
1146 | |
1147 | /* EWALD ELECTROSTATICS */ |
1148 | |
1149 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1150 | ewrt = _mm_mul_ps(r11,ewtabscale); |
1151 | ewitab = _mm_cvttps_epi32(ewrt); |
1152 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1153 | ewitab = _mm_slli_epi32(ewitab,2); |
1154 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1155 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1156 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1157 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1158 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
1159 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1160 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1161 | velec = _mm_mul_ps(qq11,_mm_sub_ps(rinv11,velec)); |
1162 | felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec)); |
1163 | |
1164 | d = _mm_sub_ps(r11,rswitch); |
1165 | d = _mm_max_ps(d,_mm_setzero_ps()); |
1166 | d2 = _mm_mul_ps(d,d); |
1167 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
1168 | |
1169 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
1170 | |
1171 | /* Evaluate switch function */ |
1172 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
1173 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv11,_mm_mul_ps(velec,dsw)) ); |
1174 | velec = _mm_mul_ps(velec,sw); |
1175 | cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2); |
1176 | |
1177 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1178 | velec = _mm_and_ps(velec,cutoff_mask); |
1179 | velec = _mm_andnot_ps(dummy_mask,velec); |
1180 | velecsum = _mm_add_ps(velecsum,velec); |
1181 | |
1182 | fscal = felec; |
1183 | |
1184 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1185 | |
1186 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1187 | |
1188 | /* Calculate temporary vectorial force */ |
1189 | tx = _mm_mul_ps(fscal,dx11); |
1190 | ty = _mm_mul_ps(fscal,dy11); |
1191 | tz = _mm_mul_ps(fscal,dz11); |
1192 | |
1193 | /* Update vectorial force */ |
1194 | fix1 = _mm_add_ps(fix1,tx); |
1195 | fiy1 = _mm_add_ps(fiy1,ty); |
1196 | fiz1 = _mm_add_ps(fiz1,tz); |
1197 | |
1198 | fjx1 = _mm_add_ps(fjx1,tx); |
1199 | fjy1 = _mm_add_ps(fjy1,ty); |
1200 | fjz1 = _mm_add_ps(fjz1,tz); |
1201 | |
1202 | } |
1203 | |
1204 | /************************** |
1205 | * CALCULATE INTERACTIONS * |
1206 | **************************/ |
1207 | |
1208 | if (gmx_mm_any_lt(rsq12,rcutoff2)) |
1209 | { |
1210 | |
1211 | r12 = _mm_mul_ps(rsq12,rinv12); |
1212 | r12 = _mm_andnot_ps(dummy_mask,r12); |
1213 | |
1214 | /* EWALD ELECTROSTATICS */ |
1215 | |
1216 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1217 | ewrt = _mm_mul_ps(r12,ewtabscale); |
1218 | ewitab = _mm_cvttps_epi32(ewrt); |
1219 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1220 | ewitab = _mm_slli_epi32(ewitab,2); |
1221 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1222 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1223 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1224 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1225 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
1226 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1227 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1228 | velec = _mm_mul_ps(qq12,_mm_sub_ps(rinv12,velec)); |
1229 | felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec)); |
1230 | |
1231 | d = _mm_sub_ps(r12,rswitch); |
1232 | d = _mm_max_ps(d,_mm_setzero_ps()); |
1233 | d2 = _mm_mul_ps(d,d); |
1234 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
1235 | |
1236 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
1237 | |
1238 | /* Evaluate switch function */ |
1239 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
1240 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv12,_mm_mul_ps(velec,dsw)) ); |
1241 | velec = _mm_mul_ps(velec,sw); |
1242 | cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2); |
1243 | |
1244 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1245 | velec = _mm_and_ps(velec,cutoff_mask); |
1246 | velec = _mm_andnot_ps(dummy_mask,velec); |
1247 | velecsum = _mm_add_ps(velecsum,velec); |
1248 | |
1249 | fscal = felec; |
1250 | |
1251 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1252 | |
1253 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1254 | |
1255 | /* Calculate temporary vectorial force */ |
1256 | tx = _mm_mul_ps(fscal,dx12); |
1257 | ty = _mm_mul_ps(fscal,dy12); |
1258 | tz = _mm_mul_ps(fscal,dz12); |
1259 | |
1260 | /* Update vectorial force */ |
1261 | fix1 = _mm_add_ps(fix1,tx); |
1262 | fiy1 = _mm_add_ps(fiy1,ty); |
1263 | fiz1 = _mm_add_ps(fiz1,tz); |
1264 | |
1265 | fjx2 = _mm_add_ps(fjx2,tx); |
1266 | fjy2 = _mm_add_ps(fjy2,ty); |
1267 | fjz2 = _mm_add_ps(fjz2,tz); |
1268 | |
1269 | } |
1270 | |
1271 | /************************** |
1272 | * CALCULATE INTERACTIONS * |
1273 | **************************/ |
1274 | |
1275 | if (gmx_mm_any_lt(rsq13,rcutoff2)) |
1276 | { |
1277 | |
1278 | r13 = _mm_mul_ps(rsq13,rinv13); |
1279 | r13 = _mm_andnot_ps(dummy_mask,r13); |
1280 | |
1281 | /* EWALD ELECTROSTATICS */ |
1282 | |
1283 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1284 | ewrt = _mm_mul_ps(r13,ewtabscale); |
1285 | ewitab = _mm_cvttps_epi32(ewrt); |
1286 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1287 | ewitab = _mm_slli_epi32(ewitab,2); |
1288 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1289 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1290 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1291 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1292 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
1293 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1294 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1295 | velec = _mm_mul_ps(qq13,_mm_sub_ps(rinv13,velec)); |
1296 | felec = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec)); |
1297 | |
1298 | d = _mm_sub_ps(r13,rswitch); |
1299 | d = _mm_max_ps(d,_mm_setzero_ps()); |
1300 | d2 = _mm_mul_ps(d,d); |
1301 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
1302 | |
1303 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
1304 | |
1305 | /* Evaluate switch function */ |
1306 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
1307 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv13,_mm_mul_ps(velec,dsw)) ); |
1308 | velec = _mm_mul_ps(velec,sw); |
1309 | cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2); |
1310 | |
1311 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1312 | velec = _mm_and_ps(velec,cutoff_mask); |
1313 | velec = _mm_andnot_ps(dummy_mask,velec); |
1314 | velecsum = _mm_add_ps(velecsum,velec); |
1315 | |
1316 | fscal = felec; |
1317 | |
1318 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1319 | |
1320 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1321 | |
1322 | /* Calculate temporary vectorial force */ |
1323 | tx = _mm_mul_ps(fscal,dx13); |
1324 | ty = _mm_mul_ps(fscal,dy13); |
1325 | tz = _mm_mul_ps(fscal,dz13); |
1326 | |
1327 | /* Update vectorial force */ |
1328 | fix1 = _mm_add_ps(fix1,tx); |
1329 | fiy1 = _mm_add_ps(fiy1,ty); |
1330 | fiz1 = _mm_add_ps(fiz1,tz); |
1331 | |
1332 | fjx3 = _mm_add_ps(fjx3,tx); |
1333 | fjy3 = _mm_add_ps(fjy3,ty); |
1334 | fjz3 = _mm_add_ps(fjz3,tz); |
1335 | |
1336 | } |
1337 | |
1338 | /************************** |
1339 | * CALCULATE INTERACTIONS * |
1340 | **************************/ |
1341 | |
1342 | if (gmx_mm_any_lt(rsq21,rcutoff2)) |
1343 | { |
1344 | |
1345 | r21 = _mm_mul_ps(rsq21,rinv21); |
1346 | r21 = _mm_andnot_ps(dummy_mask,r21); |
1347 | |
1348 | /* EWALD ELECTROSTATICS */ |
1349 | |
1350 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1351 | ewrt = _mm_mul_ps(r21,ewtabscale); |
1352 | ewitab = _mm_cvttps_epi32(ewrt); |
1353 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1354 | ewitab = _mm_slli_epi32(ewitab,2); |
1355 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1356 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1357 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1358 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1359 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
1360 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1361 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1362 | velec = _mm_mul_ps(qq21,_mm_sub_ps(rinv21,velec)); |
1363 | felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec)); |
1364 | |
1365 | d = _mm_sub_ps(r21,rswitch); |
1366 | d = _mm_max_ps(d,_mm_setzero_ps()); |
1367 | d2 = _mm_mul_ps(d,d); |
1368 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
1369 | |
1370 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
1371 | |
1372 | /* Evaluate switch function */ |
1373 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
1374 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv21,_mm_mul_ps(velec,dsw)) ); |
1375 | velec = _mm_mul_ps(velec,sw); |
1376 | cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2); |
1377 | |
1378 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1379 | velec = _mm_and_ps(velec,cutoff_mask); |
1380 | velec = _mm_andnot_ps(dummy_mask,velec); |
1381 | velecsum = _mm_add_ps(velecsum,velec); |
1382 | |
1383 | fscal = felec; |
1384 | |
1385 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1386 | |
1387 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1388 | |
1389 | /* Calculate temporary vectorial force */ |
1390 | tx = _mm_mul_ps(fscal,dx21); |
1391 | ty = _mm_mul_ps(fscal,dy21); |
1392 | tz = _mm_mul_ps(fscal,dz21); |
1393 | |
1394 | /* Update vectorial force */ |
1395 | fix2 = _mm_add_ps(fix2,tx); |
1396 | fiy2 = _mm_add_ps(fiy2,ty); |
1397 | fiz2 = _mm_add_ps(fiz2,tz); |
1398 | |
1399 | fjx1 = _mm_add_ps(fjx1,tx); |
1400 | fjy1 = _mm_add_ps(fjy1,ty); |
1401 | fjz1 = _mm_add_ps(fjz1,tz); |
1402 | |
1403 | } |
1404 | |
1405 | /************************** |
1406 | * CALCULATE INTERACTIONS * |
1407 | **************************/ |
1408 | |
1409 | if (gmx_mm_any_lt(rsq22,rcutoff2)) |
1410 | { |
1411 | |
1412 | r22 = _mm_mul_ps(rsq22,rinv22); |
1413 | r22 = _mm_andnot_ps(dummy_mask,r22); |
1414 | |
1415 | /* EWALD ELECTROSTATICS */ |
1416 | |
1417 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1418 | ewrt = _mm_mul_ps(r22,ewtabscale); |
1419 | ewitab = _mm_cvttps_epi32(ewrt); |
1420 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1421 | ewitab = _mm_slli_epi32(ewitab,2); |
1422 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1423 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1424 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1425 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1426 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
1427 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1428 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1429 | velec = _mm_mul_ps(qq22,_mm_sub_ps(rinv22,velec)); |
1430 | felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec)); |
1431 | |
1432 | d = _mm_sub_ps(r22,rswitch); |
1433 | d = _mm_max_ps(d,_mm_setzero_ps()); |
1434 | d2 = _mm_mul_ps(d,d); |
1435 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
1436 | |
1437 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
1438 | |
1439 | /* Evaluate switch function */ |
1440 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
1441 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv22,_mm_mul_ps(velec,dsw)) ); |
1442 | velec = _mm_mul_ps(velec,sw); |
1443 | cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2); |
1444 | |
1445 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1446 | velec = _mm_and_ps(velec,cutoff_mask); |
1447 | velec = _mm_andnot_ps(dummy_mask,velec); |
1448 | velecsum = _mm_add_ps(velecsum,velec); |
1449 | |
1450 | fscal = felec; |
1451 | |
1452 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1453 | |
1454 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1455 | |
1456 | /* Calculate temporary vectorial force */ |
1457 | tx = _mm_mul_ps(fscal,dx22); |
1458 | ty = _mm_mul_ps(fscal,dy22); |
1459 | tz = _mm_mul_ps(fscal,dz22); |
1460 | |
1461 | /* Update vectorial force */ |
1462 | fix2 = _mm_add_ps(fix2,tx); |
1463 | fiy2 = _mm_add_ps(fiy2,ty); |
1464 | fiz2 = _mm_add_ps(fiz2,tz); |
1465 | |
1466 | fjx2 = _mm_add_ps(fjx2,tx); |
1467 | fjy2 = _mm_add_ps(fjy2,ty); |
1468 | fjz2 = _mm_add_ps(fjz2,tz); |
1469 | |
1470 | } |
1471 | |
1472 | /************************** |
1473 | * CALCULATE INTERACTIONS * |
1474 | **************************/ |
1475 | |
1476 | if (gmx_mm_any_lt(rsq23,rcutoff2)) |
1477 | { |
1478 | |
1479 | r23 = _mm_mul_ps(rsq23,rinv23); |
1480 | r23 = _mm_andnot_ps(dummy_mask,r23); |
1481 | |
1482 | /* EWALD ELECTROSTATICS */ |
1483 | |
1484 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1485 | ewrt = _mm_mul_ps(r23,ewtabscale); |
1486 | ewitab = _mm_cvttps_epi32(ewrt); |
1487 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1488 | ewitab = _mm_slli_epi32(ewitab,2); |
1489 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1490 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1491 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1492 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1493 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
1494 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1495 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1496 | velec = _mm_mul_ps(qq23,_mm_sub_ps(rinv23,velec)); |
1497 | felec = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec)); |
1498 | |
1499 | d = _mm_sub_ps(r23,rswitch); |
1500 | d = _mm_max_ps(d,_mm_setzero_ps()); |
1501 | d2 = _mm_mul_ps(d,d); |
1502 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
1503 | |
1504 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
1505 | |
1506 | /* Evaluate switch function */ |
1507 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
1508 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv23,_mm_mul_ps(velec,dsw)) ); |
1509 | velec = _mm_mul_ps(velec,sw); |
1510 | cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2); |
1511 | |
1512 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1513 | velec = _mm_and_ps(velec,cutoff_mask); |
1514 | velec = _mm_andnot_ps(dummy_mask,velec); |
1515 | velecsum = _mm_add_ps(velecsum,velec); |
1516 | |
1517 | fscal = felec; |
1518 | |
1519 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1520 | |
1521 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1522 | |
1523 | /* Calculate temporary vectorial force */ |
1524 | tx = _mm_mul_ps(fscal,dx23); |
1525 | ty = _mm_mul_ps(fscal,dy23); |
1526 | tz = _mm_mul_ps(fscal,dz23); |
1527 | |
1528 | /* Update vectorial force */ |
1529 | fix2 = _mm_add_ps(fix2,tx); |
1530 | fiy2 = _mm_add_ps(fiy2,ty); |
1531 | fiz2 = _mm_add_ps(fiz2,tz); |
1532 | |
1533 | fjx3 = _mm_add_ps(fjx3,tx); |
1534 | fjy3 = _mm_add_ps(fjy3,ty); |
1535 | fjz3 = _mm_add_ps(fjz3,tz); |
1536 | |
1537 | } |
1538 | |
1539 | /************************** |
1540 | * CALCULATE INTERACTIONS * |
1541 | **************************/ |
1542 | |
1543 | if (gmx_mm_any_lt(rsq31,rcutoff2)) |
1544 | { |
1545 | |
1546 | r31 = _mm_mul_ps(rsq31,rinv31); |
1547 | r31 = _mm_andnot_ps(dummy_mask,r31); |
1548 | |
1549 | /* EWALD ELECTROSTATICS */ |
1550 | |
1551 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1552 | ewrt = _mm_mul_ps(r31,ewtabscale); |
1553 | ewitab = _mm_cvttps_epi32(ewrt); |
1554 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1555 | ewitab = _mm_slli_epi32(ewitab,2); |
1556 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1557 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1558 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1559 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1560 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
1561 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1562 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1563 | velec = _mm_mul_ps(qq31,_mm_sub_ps(rinv31,velec)); |
1564 | felec = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec)); |
1565 | |
1566 | d = _mm_sub_ps(r31,rswitch); |
1567 | d = _mm_max_ps(d,_mm_setzero_ps()); |
1568 | d2 = _mm_mul_ps(d,d); |
1569 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
1570 | |
1571 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
1572 | |
1573 | /* Evaluate switch function */ |
1574 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
1575 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv31,_mm_mul_ps(velec,dsw)) ); |
1576 | velec = _mm_mul_ps(velec,sw); |
1577 | cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2); |
1578 | |
1579 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1580 | velec = _mm_and_ps(velec,cutoff_mask); |
1581 | velec = _mm_andnot_ps(dummy_mask,velec); |
1582 | velecsum = _mm_add_ps(velecsum,velec); |
1583 | |
1584 | fscal = felec; |
1585 | |
1586 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1587 | |
1588 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1589 | |
1590 | /* Calculate temporary vectorial force */ |
1591 | tx = _mm_mul_ps(fscal,dx31); |
1592 | ty = _mm_mul_ps(fscal,dy31); |
1593 | tz = _mm_mul_ps(fscal,dz31); |
1594 | |
1595 | /* Update vectorial force */ |
1596 | fix3 = _mm_add_ps(fix3,tx); |
1597 | fiy3 = _mm_add_ps(fiy3,ty); |
1598 | fiz3 = _mm_add_ps(fiz3,tz); |
1599 | |
1600 | fjx1 = _mm_add_ps(fjx1,tx); |
1601 | fjy1 = _mm_add_ps(fjy1,ty); |
1602 | fjz1 = _mm_add_ps(fjz1,tz); |
1603 | |
1604 | } |
1605 | |
1606 | /************************** |
1607 | * CALCULATE INTERACTIONS * |
1608 | **************************/ |
1609 | |
1610 | if (gmx_mm_any_lt(rsq32,rcutoff2)) |
1611 | { |
1612 | |
1613 | r32 = _mm_mul_ps(rsq32,rinv32); |
1614 | r32 = _mm_andnot_ps(dummy_mask,r32); |
1615 | |
1616 | /* EWALD ELECTROSTATICS */ |
1617 | |
1618 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1619 | ewrt = _mm_mul_ps(r32,ewtabscale); |
1620 | ewitab = _mm_cvttps_epi32(ewrt); |
1621 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1622 | ewitab = _mm_slli_epi32(ewitab,2); |
1623 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1624 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1625 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1626 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1627 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
1628 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1629 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1630 | velec = _mm_mul_ps(qq32,_mm_sub_ps(rinv32,velec)); |
1631 | felec = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec)); |
1632 | |
1633 | d = _mm_sub_ps(r32,rswitch); |
1634 | d = _mm_max_ps(d,_mm_setzero_ps()); |
1635 | d2 = _mm_mul_ps(d,d); |
1636 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
1637 | |
1638 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
1639 | |
1640 | /* Evaluate switch function */ |
1641 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
1642 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv32,_mm_mul_ps(velec,dsw)) ); |
1643 | velec = _mm_mul_ps(velec,sw); |
1644 | cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2); |
1645 | |
1646 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1647 | velec = _mm_and_ps(velec,cutoff_mask); |
1648 | velec = _mm_andnot_ps(dummy_mask,velec); |
1649 | velecsum = _mm_add_ps(velecsum,velec); |
1650 | |
1651 | fscal = felec; |
1652 | |
1653 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1654 | |
1655 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1656 | |
1657 | /* Calculate temporary vectorial force */ |
1658 | tx = _mm_mul_ps(fscal,dx32); |
1659 | ty = _mm_mul_ps(fscal,dy32); |
1660 | tz = _mm_mul_ps(fscal,dz32); |
1661 | |
1662 | /* Update vectorial force */ |
1663 | fix3 = _mm_add_ps(fix3,tx); |
1664 | fiy3 = _mm_add_ps(fiy3,ty); |
1665 | fiz3 = _mm_add_ps(fiz3,tz); |
1666 | |
1667 | fjx2 = _mm_add_ps(fjx2,tx); |
1668 | fjy2 = _mm_add_ps(fjy2,ty); |
1669 | fjz2 = _mm_add_ps(fjz2,tz); |
1670 | |
1671 | } |
1672 | |
1673 | /************************** |
1674 | * CALCULATE INTERACTIONS * |
1675 | **************************/ |
1676 | |
1677 | if (gmx_mm_any_lt(rsq33,rcutoff2)) |
1678 | { |
1679 | |
1680 | r33 = _mm_mul_ps(rsq33,rinv33); |
1681 | r33 = _mm_andnot_ps(dummy_mask,r33); |
1682 | |
1683 | /* EWALD ELECTROSTATICS */ |
1684 | |
1685 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1686 | ewrt = _mm_mul_ps(r33,ewtabscale); |
1687 | ewitab = _mm_cvttps_epi32(ewrt); |
1688 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1689 | ewitab = _mm_slli_epi32(ewitab,2); |
1690 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1691 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1692 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1693 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1694 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
1695 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1696 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1697 | velec = _mm_mul_ps(qq33,_mm_sub_ps(rinv33,velec)); |
1698 | felec = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec)); |
1699 | |
1700 | d = _mm_sub_ps(r33,rswitch); |
1701 | d = _mm_max_ps(d,_mm_setzero_ps()); |
1702 | d2 = _mm_mul_ps(d,d); |
1703 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
1704 | |
1705 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
1706 | |
1707 | /* Evaluate switch function */ |
1708 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
1709 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv33,_mm_mul_ps(velec,dsw)) ); |
1710 | velec = _mm_mul_ps(velec,sw); |
1711 | cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2); |
1712 | |
1713 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1714 | velec = _mm_and_ps(velec,cutoff_mask); |
1715 | velec = _mm_andnot_ps(dummy_mask,velec); |
1716 | velecsum = _mm_add_ps(velecsum,velec); |
1717 | |
1718 | fscal = felec; |
1719 | |
1720 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1721 | |
1722 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1723 | |
1724 | /* Calculate temporary vectorial force */ |
1725 | tx = _mm_mul_ps(fscal,dx33); |
1726 | ty = _mm_mul_ps(fscal,dy33); |
1727 | tz = _mm_mul_ps(fscal,dz33); |
1728 | |
1729 | /* Update vectorial force */ |
1730 | fix3 = _mm_add_ps(fix3,tx); |
1731 | fiy3 = _mm_add_ps(fiy3,ty); |
1732 | fiz3 = _mm_add_ps(fiz3,tz); |
1733 | |
1734 | fjx3 = _mm_add_ps(fjx3,tx); |
1735 | fjy3 = _mm_add_ps(fjy3,ty); |
1736 | fjz3 = _mm_add_ps(fjz3,tz); |
1737 | |
1738 | } |
1739 | |
1740 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
1741 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
1742 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
1743 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
1744 | |
1745 | gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
1746 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1, |
1747 | fjx2,fjy2,fjz2,fjx3,fjy3,fjz3); |
1748 | |
1749 | /* Inner loop uses 657 flops */ |
1750 | } |
1751 | |
1752 | /* End of innermost loop */ |
1753 | |
1754 | gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3, |
1755 | f+i_coord_offset,fshift+i_shift_offset); |
1756 | |
1757 | ggid = gid[iidx]; |
1758 | /* Update potential energies */ |
1759 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
1760 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
1761 | |
1762 | /* Increment number of inner iterations */ |
1763 | inneriter += j_index_end - j_index_start; |
1764 | |
1765 | /* Outer loop uses 26 flops */ |
1766 | } |
1767 | |
1768 | /* Increment number of outer iterations */ |
1769 | outeriter += nri; |
1770 | |
1771 | /* Update outer/inner flops */ |
1772 | |
1773 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*657)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4W4_VF] += outeriter*26 + inneriter*657; |
1774 | } |
1775 | /* |
1776 | * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwLJSw_GeomW4W4_F_sse4_1_single |
1777 | * Electrostatics interaction: Ewald |
1778 | * VdW interaction: LennardJones |
1779 | * Geometry: Water4-Water4 |
1780 | * Calculate force/pot: Force |
1781 | */ |
1782 | void |
1783 | nb_kernel_ElecEwSw_VdwLJSw_GeomW4W4_F_sse4_1_single |
1784 | (t_nblist * gmx_restrict nlist, |
1785 | rvec * gmx_restrict xx, |
1786 | rvec * gmx_restrict ff, |
1787 | t_forcerec * gmx_restrict fr, |
1788 | t_mdatoms * gmx_restrict mdatoms, |
1789 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
1790 | t_nrnb * gmx_restrict nrnb) |
1791 | { |
1792 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
1793 | * just 0 for non-waters. |
1794 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
1795 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
1796 | */ |
1797 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
1798 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
1799 | int jnrA,jnrB,jnrC,jnrD; |
1800 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
1801 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
1802 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
1803 | real rcutoff_scalar; |
1804 | real *shiftvec,*fshift,*x,*f; |
1805 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
1806 | real scratch[4*DIM3]; |
1807 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
1808 | int vdwioffset0; |
1809 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
1810 | int vdwioffset1; |
1811 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
1812 | int vdwioffset2; |
1813 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
1814 | int vdwioffset3; |
1815 | __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
1816 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
1817 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
1818 | int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D; |
1819 | __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
1820 | int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D; |
1821 | __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
1822 | int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D; |
1823 | __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3; |
1824 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
1825 | __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11; |
1826 | __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12; |
1827 | __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13; |
1828 | __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21; |
1829 | __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22; |
1830 | __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23; |
1831 | __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31; |
1832 | __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32; |
1833 | __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33; |
1834 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
1835 | real *charge; |
1836 | int nvdwtype; |
1837 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
1838 | int *vdwtype; |
1839 | real *vdwparam; |
1840 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
1841 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
1842 | __m128i ewitab; |
1843 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
1844 | real *ewtab; |
1845 | __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw; |
1846 | real rswitch_scalar,d_scalar; |
1847 | __m128 dummy_mask,cutoff_mask; |
1848 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
1849 | __m128 one = _mm_set1_ps(1.0); |
1850 | __m128 two = _mm_set1_ps(2.0); |
1851 | x = xx[0]; |
1852 | f = ff[0]; |
1853 | |
1854 | nri = nlist->nri; |
1855 | iinr = nlist->iinr; |
1856 | jindex = nlist->jindex; |
1857 | jjnr = nlist->jjnr; |
1858 | shiftidx = nlist->shift; |
1859 | gid = nlist->gid; |
1860 | shiftvec = fr->shift_vec[0]; |
1861 | fshift = fr->fshift[0]; |
1862 | facel = _mm_set1_ps(fr->epsfac); |
1863 | charge = mdatoms->chargeA; |
1864 | nvdwtype = fr->ntype; |
1865 | vdwparam = fr->nbfp; |
1866 | vdwtype = mdatoms->typeA; |
1867 | |
1868 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
Value stored to 'sh_ewald' is never read | |
1869 | ewtab = fr->ic->tabq_coul_FDV0; |
1870 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
1871 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
1872 | |
1873 | /* Setup water-specific parameters */ |
1874 | inr = nlist->iinr[0]; |
1875 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
1876 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
1877 | iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3])); |
1878 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
1879 | |
1880 | jq1 = _mm_set1_ps(charge[inr+1]); |
1881 | jq2 = _mm_set1_ps(charge[inr+2]); |
1882 | jq3 = _mm_set1_ps(charge[inr+3]); |
1883 | vdwjidx0A = 2*vdwtype[inr+0]; |
1884 | c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]); |
1885 | c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]); |
1886 | qq11 = _mm_mul_ps(iq1,jq1); |
1887 | qq12 = _mm_mul_ps(iq1,jq2); |
1888 | qq13 = _mm_mul_ps(iq1,jq3); |
1889 | qq21 = _mm_mul_ps(iq2,jq1); |
1890 | qq22 = _mm_mul_ps(iq2,jq2); |
1891 | qq23 = _mm_mul_ps(iq2,jq3); |
1892 | qq31 = _mm_mul_ps(iq3,jq1); |
1893 | qq32 = _mm_mul_ps(iq3,jq2); |
1894 | qq33 = _mm_mul_ps(iq3,jq3); |
1895 | |
1896 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
1897 | rcutoff_scalar = fr->rcoulomb; |
1898 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
1899 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
1900 | |
1901 | rswitch_scalar = fr->rcoulomb_switch; |
1902 | rswitch = _mm_set1_ps(rswitch_scalar); |
1903 | /* Setup switch parameters */ |
1904 | d_scalar = rcutoff_scalar-rswitch_scalar; |
1905 | d = _mm_set1_ps(d_scalar); |
1906 | swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar)); |
1907 | swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar)); |
1908 | swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar)); |
1909 | swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar)); |
1910 | swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar)); |
1911 | swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar)); |
1912 | |
1913 | /* Avoid stupid compiler warnings */ |
1914 | jnrA = jnrB = jnrC = jnrD = 0; |
1915 | j_coord_offsetA = 0; |
1916 | j_coord_offsetB = 0; |
1917 | j_coord_offsetC = 0; |
1918 | j_coord_offsetD = 0; |
1919 | |
1920 | outeriter = 0; |
1921 | inneriter = 0; |
1922 | |
1923 | for(iidx=0;iidx<4*DIM3;iidx++) |
1924 | { |
1925 | scratch[iidx] = 0.0; |
1926 | } |
1927 | |
1928 | /* Start outer loop over neighborlists */ |
1929 | for(iidx=0; iidx<nri; iidx++) |
1930 | { |
1931 | /* Load shift vector for this list */ |
1932 | i_shift_offset = DIM3*shiftidx[iidx]; |
1933 | |
1934 | /* Load limits for loop over neighbors */ |
1935 | j_index_start = jindex[iidx]; |
1936 | j_index_end = jindex[iidx+1]; |
1937 | |
1938 | /* Get outer coordinate index */ |
1939 | inr = iinr[iidx]; |
1940 | i_coord_offset = DIM3*inr; |
1941 | |
1942 | /* Load i particle coords and add shift vector */ |
1943 | gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
1944 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3); |
1945 | |
1946 | fix0 = _mm_setzero_ps(); |
1947 | fiy0 = _mm_setzero_ps(); |
1948 | fiz0 = _mm_setzero_ps(); |
1949 | fix1 = _mm_setzero_ps(); |
1950 | fiy1 = _mm_setzero_ps(); |
1951 | fiz1 = _mm_setzero_ps(); |
1952 | fix2 = _mm_setzero_ps(); |
1953 | fiy2 = _mm_setzero_ps(); |
1954 | fiz2 = _mm_setzero_ps(); |
1955 | fix3 = _mm_setzero_ps(); |
1956 | fiy3 = _mm_setzero_ps(); |
1957 | fiz3 = _mm_setzero_ps(); |
1958 | |
1959 | /* Start inner kernel loop */ |
1960 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
1961 | { |
1962 | |
1963 | /* Get j neighbor index, and coordinate index */ |
1964 | jnrA = jjnr[jidx]; |
1965 | jnrB = jjnr[jidx+1]; |
1966 | jnrC = jjnr[jidx+2]; |
1967 | jnrD = jjnr[jidx+3]; |
1968 | j_coord_offsetA = DIM3*jnrA; |
1969 | j_coord_offsetB = DIM3*jnrB; |
1970 | j_coord_offsetC = DIM3*jnrC; |
1971 | j_coord_offsetD = DIM3*jnrD; |
1972 | |
1973 | /* load j atom coordinates */ |
1974 | gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
1975 | x+j_coord_offsetC,x+j_coord_offsetD, |
1976 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2, |
1977 | &jy2,&jz2,&jx3,&jy3,&jz3); |
1978 | |
1979 | /* Calculate displacement vector */ |
1980 | dx00 = _mm_sub_ps(ix0,jx0); |
1981 | dy00 = _mm_sub_ps(iy0,jy0); |
1982 | dz00 = _mm_sub_ps(iz0,jz0); |
1983 | dx11 = _mm_sub_ps(ix1,jx1); |
1984 | dy11 = _mm_sub_ps(iy1,jy1); |
1985 | dz11 = _mm_sub_ps(iz1,jz1); |
1986 | dx12 = _mm_sub_ps(ix1,jx2); |
1987 | dy12 = _mm_sub_ps(iy1,jy2); |
1988 | dz12 = _mm_sub_ps(iz1,jz2); |
1989 | dx13 = _mm_sub_ps(ix1,jx3); |
1990 | dy13 = _mm_sub_ps(iy1,jy3); |
1991 | dz13 = _mm_sub_ps(iz1,jz3); |
1992 | dx21 = _mm_sub_ps(ix2,jx1); |
1993 | dy21 = _mm_sub_ps(iy2,jy1); |
1994 | dz21 = _mm_sub_ps(iz2,jz1); |
1995 | dx22 = _mm_sub_ps(ix2,jx2); |
1996 | dy22 = _mm_sub_ps(iy2,jy2); |
1997 | dz22 = _mm_sub_ps(iz2,jz2); |
1998 | dx23 = _mm_sub_ps(ix2,jx3); |
1999 | dy23 = _mm_sub_ps(iy2,jy3); |
2000 | dz23 = _mm_sub_ps(iz2,jz3); |
2001 | dx31 = _mm_sub_ps(ix3,jx1); |
2002 | dy31 = _mm_sub_ps(iy3,jy1); |
2003 | dz31 = _mm_sub_ps(iz3,jz1); |
2004 | dx32 = _mm_sub_ps(ix3,jx2); |
2005 | dy32 = _mm_sub_ps(iy3,jy2); |
2006 | dz32 = _mm_sub_ps(iz3,jz2); |
2007 | dx33 = _mm_sub_ps(ix3,jx3); |
2008 | dy33 = _mm_sub_ps(iy3,jy3); |
2009 | dz33 = _mm_sub_ps(iz3,jz3); |
2010 | |
2011 | /* Calculate squared distance and things based on it */ |
2012 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
2013 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
2014 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
2015 | rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13); |
2016 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
2017 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
2018 | rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23); |
2019 | rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31); |
2020 | rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32); |
2021 | rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33); |
2022 | |
2023 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
2024 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
2025 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
2026 | rinv13 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq13); |
2027 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
2028 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
2029 | rinv23 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq23); |
2030 | rinv31 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq31); |
2031 | rinv32 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq32); |
2032 | rinv33 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq33); |
2033 | |
2034 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
2035 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
2036 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
2037 | rinvsq13 = _mm_mul_ps(rinv13,rinv13); |
2038 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
2039 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
2040 | rinvsq23 = _mm_mul_ps(rinv23,rinv23); |
2041 | rinvsq31 = _mm_mul_ps(rinv31,rinv31); |
2042 | rinvsq32 = _mm_mul_ps(rinv32,rinv32); |
2043 | rinvsq33 = _mm_mul_ps(rinv33,rinv33); |
2044 | |
2045 | fjx0 = _mm_setzero_ps(); |
2046 | fjy0 = _mm_setzero_ps(); |
2047 | fjz0 = _mm_setzero_ps(); |
2048 | fjx1 = _mm_setzero_ps(); |
2049 | fjy1 = _mm_setzero_ps(); |
2050 | fjz1 = _mm_setzero_ps(); |
2051 | fjx2 = _mm_setzero_ps(); |
2052 | fjy2 = _mm_setzero_ps(); |
2053 | fjz2 = _mm_setzero_ps(); |
2054 | fjx3 = _mm_setzero_ps(); |
2055 | fjy3 = _mm_setzero_ps(); |
2056 | fjz3 = _mm_setzero_ps(); |
2057 | |
2058 | /************************** |
2059 | * CALCULATE INTERACTIONS * |
2060 | **************************/ |
2061 | |
2062 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
2063 | { |
2064 | |
2065 | r00 = _mm_mul_ps(rsq00,rinv00); |
2066 | |
2067 | /* LENNARD-JONES DISPERSION/REPULSION */ |
2068 | |
2069 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
2070 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
2071 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
2072 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
2073 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
2074 | |
2075 | d = _mm_sub_ps(r00,rswitch); |
2076 | d = _mm_max_ps(d,_mm_setzero_ps()); |
2077 | d2 = _mm_mul_ps(d,d); |
2078 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
2079 | |
2080 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
2081 | |
2082 | /* Evaluate switch function */ |
2083 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
2084 | fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) ); |
2085 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
2086 | |
2087 | fscal = fvdw; |
2088 | |
2089 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2090 | |
2091 | /* Calculate temporary vectorial force */ |
2092 | tx = _mm_mul_ps(fscal,dx00); |
2093 | ty = _mm_mul_ps(fscal,dy00); |
2094 | tz = _mm_mul_ps(fscal,dz00); |
2095 | |
2096 | /* Update vectorial force */ |
2097 | fix0 = _mm_add_ps(fix0,tx); |
2098 | fiy0 = _mm_add_ps(fiy0,ty); |
2099 | fiz0 = _mm_add_ps(fiz0,tz); |
2100 | |
2101 | fjx0 = _mm_add_ps(fjx0,tx); |
2102 | fjy0 = _mm_add_ps(fjy0,ty); |
2103 | fjz0 = _mm_add_ps(fjz0,tz); |
2104 | |
2105 | } |
2106 | |
2107 | /************************** |
2108 | * CALCULATE INTERACTIONS * |
2109 | **************************/ |
2110 | |
2111 | if (gmx_mm_any_lt(rsq11,rcutoff2)) |
2112 | { |
2113 | |
2114 | r11 = _mm_mul_ps(rsq11,rinv11); |
2115 | |
2116 | /* EWALD ELECTROSTATICS */ |
2117 | |
2118 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2119 | ewrt = _mm_mul_ps(r11,ewtabscale); |
2120 | ewitab = _mm_cvttps_epi32(ewrt); |
2121 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2122 | ewitab = _mm_slli_epi32(ewitab,2); |
2123 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
2124 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
2125 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
2126 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
2127 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
2128 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
2129 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
2130 | velec = _mm_mul_ps(qq11,_mm_sub_ps(rinv11,velec)); |
2131 | felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec)); |
2132 | |
2133 | d = _mm_sub_ps(r11,rswitch); |
2134 | d = _mm_max_ps(d,_mm_setzero_ps()); |
2135 | d2 = _mm_mul_ps(d,d); |
2136 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
2137 | |
2138 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
2139 | |
2140 | /* Evaluate switch function */ |
2141 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
2142 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv11,_mm_mul_ps(velec,dsw)) ); |
2143 | cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2); |
2144 | |
2145 | fscal = felec; |
2146 | |
2147 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2148 | |
2149 | /* Calculate temporary vectorial force */ |
2150 | tx = _mm_mul_ps(fscal,dx11); |
2151 | ty = _mm_mul_ps(fscal,dy11); |
2152 | tz = _mm_mul_ps(fscal,dz11); |
2153 | |
2154 | /* Update vectorial force */ |
2155 | fix1 = _mm_add_ps(fix1,tx); |
2156 | fiy1 = _mm_add_ps(fiy1,ty); |
2157 | fiz1 = _mm_add_ps(fiz1,tz); |
2158 | |
2159 | fjx1 = _mm_add_ps(fjx1,tx); |
2160 | fjy1 = _mm_add_ps(fjy1,ty); |
2161 | fjz1 = _mm_add_ps(fjz1,tz); |
2162 | |
2163 | } |
2164 | |
2165 | /************************** |
2166 | * CALCULATE INTERACTIONS * |
2167 | **************************/ |
2168 | |
2169 | if (gmx_mm_any_lt(rsq12,rcutoff2)) |
2170 | { |
2171 | |
2172 | r12 = _mm_mul_ps(rsq12,rinv12); |
2173 | |
2174 | /* EWALD ELECTROSTATICS */ |
2175 | |
2176 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2177 | ewrt = _mm_mul_ps(r12,ewtabscale); |
2178 | ewitab = _mm_cvttps_epi32(ewrt); |
2179 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2180 | ewitab = _mm_slli_epi32(ewitab,2); |
2181 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
2182 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
2183 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
2184 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
2185 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
2186 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
2187 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
2188 | velec = _mm_mul_ps(qq12,_mm_sub_ps(rinv12,velec)); |
2189 | felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec)); |
2190 | |
2191 | d = _mm_sub_ps(r12,rswitch); |
2192 | d = _mm_max_ps(d,_mm_setzero_ps()); |
2193 | d2 = _mm_mul_ps(d,d); |
2194 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
2195 | |
2196 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
2197 | |
2198 | /* Evaluate switch function */ |
2199 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
2200 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv12,_mm_mul_ps(velec,dsw)) ); |
2201 | cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2); |
2202 | |
2203 | fscal = felec; |
2204 | |
2205 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2206 | |
2207 | /* Calculate temporary vectorial force */ |
2208 | tx = _mm_mul_ps(fscal,dx12); |
2209 | ty = _mm_mul_ps(fscal,dy12); |
2210 | tz = _mm_mul_ps(fscal,dz12); |
2211 | |
2212 | /* Update vectorial force */ |
2213 | fix1 = _mm_add_ps(fix1,tx); |
2214 | fiy1 = _mm_add_ps(fiy1,ty); |
2215 | fiz1 = _mm_add_ps(fiz1,tz); |
2216 | |
2217 | fjx2 = _mm_add_ps(fjx2,tx); |
2218 | fjy2 = _mm_add_ps(fjy2,ty); |
2219 | fjz2 = _mm_add_ps(fjz2,tz); |
2220 | |
2221 | } |
2222 | |
2223 | /************************** |
2224 | * CALCULATE INTERACTIONS * |
2225 | **************************/ |
2226 | |
2227 | if (gmx_mm_any_lt(rsq13,rcutoff2)) |
2228 | { |
2229 | |
2230 | r13 = _mm_mul_ps(rsq13,rinv13); |
2231 | |
2232 | /* EWALD ELECTROSTATICS */ |
2233 | |
2234 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2235 | ewrt = _mm_mul_ps(r13,ewtabscale); |
2236 | ewitab = _mm_cvttps_epi32(ewrt); |
2237 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2238 | ewitab = _mm_slli_epi32(ewitab,2); |
2239 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
2240 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
2241 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
2242 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
2243 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
2244 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
2245 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
2246 | velec = _mm_mul_ps(qq13,_mm_sub_ps(rinv13,velec)); |
2247 | felec = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec)); |
2248 | |
2249 | d = _mm_sub_ps(r13,rswitch); |
2250 | d = _mm_max_ps(d,_mm_setzero_ps()); |
2251 | d2 = _mm_mul_ps(d,d); |
2252 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
2253 | |
2254 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
2255 | |
2256 | /* Evaluate switch function */ |
2257 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
2258 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv13,_mm_mul_ps(velec,dsw)) ); |
2259 | cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2); |
2260 | |
2261 | fscal = felec; |
2262 | |
2263 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2264 | |
2265 | /* Calculate temporary vectorial force */ |
2266 | tx = _mm_mul_ps(fscal,dx13); |
2267 | ty = _mm_mul_ps(fscal,dy13); |
2268 | tz = _mm_mul_ps(fscal,dz13); |
2269 | |
2270 | /* Update vectorial force */ |
2271 | fix1 = _mm_add_ps(fix1,tx); |
2272 | fiy1 = _mm_add_ps(fiy1,ty); |
2273 | fiz1 = _mm_add_ps(fiz1,tz); |
2274 | |
2275 | fjx3 = _mm_add_ps(fjx3,tx); |
2276 | fjy3 = _mm_add_ps(fjy3,ty); |
2277 | fjz3 = _mm_add_ps(fjz3,tz); |
2278 | |
2279 | } |
2280 | |
2281 | /************************** |
2282 | * CALCULATE INTERACTIONS * |
2283 | **************************/ |
2284 | |
2285 | if (gmx_mm_any_lt(rsq21,rcutoff2)) |
2286 | { |
2287 | |
2288 | r21 = _mm_mul_ps(rsq21,rinv21); |
2289 | |
2290 | /* EWALD ELECTROSTATICS */ |
2291 | |
2292 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2293 | ewrt = _mm_mul_ps(r21,ewtabscale); |
2294 | ewitab = _mm_cvttps_epi32(ewrt); |
2295 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2296 | ewitab = _mm_slli_epi32(ewitab,2); |
2297 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
2298 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
2299 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
2300 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
2301 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
2302 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
2303 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
2304 | velec = _mm_mul_ps(qq21,_mm_sub_ps(rinv21,velec)); |
2305 | felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec)); |
2306 | |
2307 | d = _mm_sub_ps(r21,rswitch); |
2308 | d = _mm_max_ps(d,_mm_setzero_ps()); |
2309 | d2 = _mm_mul_ps(d,d); |
2310 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
2311 | |
2312 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
2313 | |
2314 | /* Evaluate switch function */ |
2315 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
2316 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv21,_mm_mul_ps(velec,dsw)) ); |
2317 | cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2); |
2318 | |
2319 | fscal = felec; |
2320 | |
2321 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2322 | |
2323 | /* Calculate temporary vectorial force */ |
2324 | tx = _mm_mul_ps(fscal,dx21); |
2325 | ty = _mm_mul_ps(fscal,dy21); |
2326 | tz = _mm_mul_ps(fscal,dz21); |
2327 | |
2328 | /* Update vectorial force */ |
2329 | fix2 = _mm_add_ps(fix2,tx); |
2330 | fiy2 = _mm_add_ps(fiy2,ty); |
2331 | fiz2 = _mm_add_ps(fiz2,tz); |
2332 | |
2333 | fjx1 = _mm_add_ps(fjx1,tx); |
2334 | fjy1 = _mm_add_ps(fjy1,ty); |
2335 | fjz1 = _mm_add_ps(fjz1,tz); |
2336 | |
2337 | } |
2338 | |
2339 | /************************** |
2340 | * CALCULATE INTERACTIONS * |
2341 | **************************/ |
2342 | |
2343 | if (gmx_mm_any_lt(rsq22,rcutoff2)) |
2344 | { |
2345 | |
2346 | r22 = _mm_mul_ps(rsq22,rinv22); |
2347 | |
2348 | /* EWALD ELECTROSTATICS */ |
2349 | |
2350 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2351 | ewrt = _mm_mul_ps(r22,ewtabscale); |
2352 | ewitab = _mm_cvttps_epi32(ewrt); |
2353 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2354 | ewitab = _mm_slli_epi32(ewitab,2); |
2355 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
2356 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
2357 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
2358 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
2359 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
2360 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
2361 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
2362 | velec = _mm_mul_ps(qq22,_mm_sub_ps(rinv22,velec)); |
2363 | felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec)); |
2364 | |
2365 | d = _mm_sub_ps(r22,rswitch); |
2366 | d = _mm_max_ps(d,_mm_setzero_ps()); |
2367 | d2 = _mm_mul_ps(d,d); |
2368 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
2369 | |
2370 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
2371 | |
2372 | /* Evaluate switch function */ |
2373 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
2374 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv22,_mm_mul_ps(velec,dsw)) ); |
2375 | cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2); |
2376 | |
2377 | fscal = felec; |
2378 | |
2379 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2380 | |
2381 | /* Calculate temporary vectorial force */ |
2382 | tx = _mm_mul_ps(fscal,dx22); |
2383 | ty = _mm_mul_ps(fscal,dy22); |
2384 | tz = _mm_mul_ps(fscal,dz22); |
2385 | |
2386 | /* Update vectorial force */ |
2387 | fix2 = _mm_add_ps(fix2,tx); |
2388 | fiy2 = _mm_add_ps(fiy2,ty); |
2389 | fiz2 = _mm_add_ps(fiz2,tz); |
2390 | |
2391 | fjx2 = _mm_add_ps(fjx2,tx); |
2392 | fjy2 = _mm_add_ps(fjy2,ty); |
2393 | fjz2 = _mm_add_ps(fjz2,tz); |
2394 | |
2395 | } |
2396 | |
2397 | /************************** |
2398 | * CALCULATE INTERACTIONS * |
2399 | **************************/ |
2400 | |
2401 | if (gmx_mm_any_lt(rsq23,rcutoff2)) |
2402 | { |
2403 | |
2404 | r23 = _mm_mul_ps(rsq23,rinv23); |
2405 | |
2406 | /* EWALD ELECTROSTATICS */ |
2407 | |
2408 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2409 | ewrt = _mm_mul_ps(r23,ewtabscale); |
2410 | ewitab = _mm_cvttps_epi32(ewrt); |
2411 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2412 | ewitab = _mm_slli_epi32(ewitab,2); |
2413 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
2414 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
2415 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
2416 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
2417 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
2418 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
2419 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
2420 | velec = _mm_mul_ps(qq23,_mm_sub_ps(rinv23,velec)); |
2421 | felec = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec)); |
2422 | |
2423 | d = _mm_sub_ps(r23,rswitch); |
2424 | d = _mm_max_ps(d,_mm_setzero_ps()); |
2425 | d2 = _mm_mul_ps(d,d); |
2426 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
2427 | |
2428 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
2429 | |
2430 | /* Evaluate switch function */ |
2431 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
2432 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv23,_mm_mul_ps(velec,dsw)) ); |
2433 | cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2); |
2434 | |
2435 | fscal = felec; |
2436 | |
2437 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2438 | |
2439 | /* Calculate temporary vectorial force */ |
2440 | tx = _mm_mul_ps(fscal,dx23); |
2441 | ty = _mm_mul_ps(fscal,dy23); |
2442 | tz = _mm_mul_ps(fscal,dz23); |
2443 | |
2444 | /* Update vectorial force */ |
2445 | fix2 = _mm_add_ps(fix2,tx); |
2446 | fiy2 = _mm_add_ps(fiy2,ty); |
2447 | fiz2 = _mm_add_ps(fiz2,tz); |
2448 | |
2449 | fjx3 = _mm_add_ps(fjx3,tx); |
2450 | fjy3 = _mm_add_ps(fjy3,ty); |
2451 | fjz3 = _mm_add_ps(fjz3,tz); |
2452 | |
2453 | } |
2454 | |
2455 | /************************** |
2456 | * CALCULATE INTERACTIONS * |
2457 | **************************/ |
2458 | |
2459 | if (gmx_mm_any_lt(rsq31,rcutoff2)) |
2460 | { |
2461 | |
2462 | r31 = _mm_mul_ps(rsq31,rinv31); |
2463 | |
2464 | /* EWALD ELECTROSTATICS */ |
2465 | |
2466 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2467 | ewrt = _mm_mul_ps(r31,ewtabscale); |
2468 | ewitab = _mm_cvttps_epi32(ewrt); |
2469 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2470 | ewitab = _mm_slli_epi32(ewitab,2); |
2471 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
2472 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
2473 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
2474 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
2475 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
2476 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
2477 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
2478 | velec = _mm_mul_ps(qq31,_mm_sub_ps(rinv31,velec)); |
2479 | felec = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec)); |
2480 | |
2481 | d = _mm_sub_ps(r31,rswitch); |
2482 | d = _mm_max_ps(d,_mm_setzero_ps()); |
2483 | d2 = _mm_mul_ps(d,d); |
2484 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
2485 | |
2486 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
2487 | |
2488 | /* Evaluate switch function */ |
2489 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
2490 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv31,_mm_mul_ps(velec,dsw)) ); |
2491 | cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2); |
2492 | |
2493 | fscal = felec; |
2494 | |
2495 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2496 | |
2497 | /* Calculate temporary vectorial force */ |
2498 | tx = _mm_mul_ps(fscal,dx31); |
2499 | ty = _mm_mul_ps(fscal,dy31); |
2500 | tz = _mm_mul_ps(fscal,dz31); |
2501 | |
2502 | /* Update vectorial force */ |
2503 | fix3 = _mm_add_ps(fix3,tx); |
2504 | fiy3 = _mm_add_ps(fiy3,ty); |
2505 | fiz3 = _mm_add_ps(fiz3,tz); |
2506 | |
2507 | fjx1 = _mm_add_ps(fjx1,tx); |
2508 | fjy1 = _mm_add_ps(fjy1,ty); |
2509 | fjz1 = _mm_add_ps(fjz1,tz); |
2510 | |
2511 | } |
2512 | |
2513 | /************************** |
2514 | * CALCULATE INTERACTIONS * |
2515 | **************************/ |
2516 | |
2517 | if (gmx_mm_any_lt(rsq32,rcutoff2)) |
2518 | { |
2519 | |
2520 | r32 = _mm_mul_ps(rsq32,rinv32); |
2521 | |
2522 | /* EWALD ELECTROSTATICS */ |
2523 | |
2524 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2525 | ewrt = _mm_mul_ps(r32,ewtabscale); |
2526 | ewitab = _mm_cvttps_epi32(ewrt); |
2527 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2528 | ewitab = _mm_slli_epi32(ewitab,2); |
2529 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
2530 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
2531 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
2532 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
2533 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
2534 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
2535 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
2536 | velec = _mm_mul_ps(qq32,_mm_sub_ps(rinv32,velec)); |
2537 | felec = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec)); |
2538 | |
2539 | d = _mm_sub_ps(r32,rswitch); |
2540 | d = _mm_max_ps(d,_mm_setzero_ps()); |
2541 | d2 = _mm_mul_ps(d,d); |
2542 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
2543 | |
2544 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
2545 | |
2546 | /* Evaluate switch function */ |
2547 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
2548 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv32,_mm_mul_ps(velec,dsw)) ); |
2549 | cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2); |
2550 | |
2551 | fscal = felec; |
2552 | |
2553 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2554 | |
2555 | /* Calculate temporary vectorial force */ |
2556 | tx = _mm_mul_ps(fscal,dx32); |
2557 | ty = _mm_mul_ps(fscal,dy32); |
2558 | tz = _mm_mul_ps(fscal,dz32); |
2559 | |
2560 | /* Update vectorial force */ |
2561 | fix3 = _mm_add_ps(fix3,tx); |
2562 | fiy3 = _mm_add_ps(fiy3,ty); |
2563 | fiz3 = _mm_add_ps(fiz3,tz); |
2564 | |
2565 | fjx2 = _mm_add_ps(fjx2,tx); |
2566 | fjy2 = _mm_add_ps(fjy2,ty); |
2567 | fjz2 = _mm_add_ps(fjz2,tz); |
2568 | |
2569 | } |
2570 | |
2571 | /************************** |
2572 | * CALCULATE INTERACTIONS * |
2573 | **************************/ |
2574 | |
2575 | if (gmx_mm_any_lt(rsq33,rcutoff2)) |
2576 | { |
2577 | |
2578 | r33 = _mm_mul_ps(rsq33,rinv33); |
2579 | |
2580 | /* EWALD ELECTROSTATICS */ |
2581 | |
2582 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2583 | ewrt = _mm_mul_ps(r33,ewtabscale); |
2584 | ewitab = _mm_cvttps_epi32(ewrt); |
2585 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2586 | ewitab = _mm_slli_epi32(ewitab,2); |
2587 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
2588 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
2589 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
2590 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
2591 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
2592 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
2593 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
2594 | velec = _mm_mul_ps(qq33,_mm_sub_ps(rinv33,velec)); |
2595 | felec = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec)); |
2596 | |
2597 | d = _mm_sub_ps(r33,rswitch); |
2598 | d = _mm_max_ps(d,_mm_setzero_ps()); |
2599 | d2 = _mm_mul_ps(d,d); |
2600 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
2601 | |
2602 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
2603 | |
2604 | /* Evaluate switch function */ |
2605 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
2606 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv33,_mm_mul_ps(velec,dsw)) ); |
2607 | cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2); |
2608 | |
2609 | fscal = felec; |
2610 | |
2611 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2612 | |
2613 | /* Calculate temporary vectorial force */ |
2614 | tx = _mm_mul_ps(fscal,dx33); |
2615 | ty = _mm_mul_ps(fscal,dy33); |
2616 | tz = _mm_mul_ps(fscal,dz33); |
2617 | |
2618 | /* Update vectorial force */ |
2619 | fix3 = _mm_add_ps(fix3,tx); |
2620 | fiy3 = _mm_add_ps(fiy3,ty); |
2621 | fiz3 = _mm_add_ps(fiz3,tz); |
2622 | |
2623 | fjx3 = _mm_add_ps(fjx3,tx); |
2624 | fjy3 = _mm_add_ps(fjy3,ty); |
2625 | fjz3 = _mm_add_ps(fjz3,tz); |
2626 | |
2627 | } |
2628 | |
2629 | fjptrA = f+j_coord_offsetA; |
2630 | fjptrB = f+j_coord_offsetB; |
2631 | fjptrC = f+j_coord_offsetC; |
2632 | fjptrD = f+j_coord_offsetD; |
2633 | |
2634 | gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
2635 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1, |
2636 | fjx2,fjy2,fjz2,fjx3,fjy3,fjz3); |
2637 | |
2638 | /* Inner loop uses 617 flops */ |
2639 | } |
2640 | |
2641 | if(jidx<j_index_end) |
2642 | { |
2643 | |
2644 | /* Get j neighbor index, and coordinate index */ |
2645 | jnrlistA = jjnr[jidx]; |
2646 | jnrlistB = jjnr[jidx+1]; |
2647 | jnrlistC = jjnr[jidx+2]; |
2648 | jnrlistD = jjnr[jidx+3]; |
2649 | /* Sign of each element will be negative for non-real atoms. |
2650 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
2651 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
2652 | */ |
2653 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
2654 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
2655 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
2656 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
2657 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
2658 | j_coord_offsetA = DIM3*jnrA; |
2659 | j_coord_offsetB = DIM3*jnrB; |
2660 | j_coord_offsetC = DIM3*jnrC; |
2661 | j_coord_offsetD = DIM3*jnrD; |
2662 | |
2663 | /* load j atom coordinates */ |
2664 | gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
2665 | x+j_coord_offsetC,x+j_coord_offsetD, |
2666 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2, |
2667 | &jy2,&jz2,&jx3,&jy3,&jz3); |
2668 | |
2669 | /* Calculate displacement vector */ |
2670 | dx00 = _mm_sub_ps(ix0,jx0); |
2671 | dy00 = _mm_sub_ps(iy0,jy0); |
2672 | dz00 = _mm_sub_ps(iz0,jz0); |
2673 | dx11 = _mm_sub_ps(ix1,jx1); |
2674 | dy11 = _mm_sub_ps(iy1,jy1); |
2675 | dz11 = _mm_sub_ps(iz1,jz1); |
2676 | dx12 = _mm_sub_ps(ix1,jx2); |
2677 | dy12 = _mm_sub_ps(iy1,jy2); |
2678 | dz12 = _mm_sub_ps(iz1,jz2); |
2679 | dx13 = _mm_sub_ps(ix1,jx3); |
2680 | dy13 = _mm_sub_ps(iy1,jy3); |
2681 | dz13 = _mm_sub_ps(iz1,jz3); |
2682 | dx21 = _mm_sub_ps(ix2,jx1); |
2683 | dy21 = _mm_sub_ps(iy2,jy1); |
2684 | dz21 = _mm_sub_ps(iz2,jz1); |
2685 | dx22 = _mm_sub_ps(ix2,jx2); |
2686 | dy22 = _mm_sub_ps(iy2,jy2); |
2687 | dz22 = _mm_sub_ps(iz2,jz2); |
2688 | dx23 = _mm_sub_ps(ix2,jx3); |
2689 | dy23 = _mm_sub_ps(iy2,jy3); |
2690 | dz23 = _mm_sub_ps(iz2,jz3); |
2691 | dx31 = _mm_sub_ps(ix3,jx1); |
2692 | dy31 = _mm_sub_ps(iy3,jy1); |
2693 | dz31 = _mm_sub_ps(iz3,jz1); |
2694 | dx32 = _mm_sub_ps(ix3,jx2); |
2695 | dy32 = _mm_sub_ps(iy3,jy2); |
2696 | dz32 = _mm_sub_ps(iz3,jz2); |
2697 | dx33 = _mm_sub_ps(ix3,jx3); |
2698 | dy33 = _mm_sub_ps(iy3,jy3); |
2699 | dz33 = _mm_sub_ps(iz3,jz3); |
2700 | |
2701 | /* Calculate squared distance and things based on it */ |
2702 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
2703 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
2704 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
2705 | rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13); |
2706 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
2707 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
2708 | rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23); |
2709 | rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31); |
2710 | rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32); |
2711 | rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33); |
2712 | |
2713 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
2714 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
2715 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
2716 | rinv13 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq13); |
2717 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
2718 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
2719 | rinv23 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq23); |
2720 | rinv31 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq31); |
2721 | rinv32 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq32); |
2722 | rinv33 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq33); |
2723 | |
2724 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
2725 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
2726 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
2727 | rinvsq13 = _mm_mul_ps(rinv13,rinv13); |
2728 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
2729 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
2730 | rinvsq23 = _mm_mul_ps(rinv23,rinv23); |
2731 | rinvsq31 = _mm_mul_ps(rinv31,rinv31); |
2732 | rinvsq32 = _mm_mul_ps(rinv32,rinv32); |
2733 | rinvsq33 = _mm_mul_ps(rinv33,rinv33); |
2734 | |
2735 | fjx0 = _mm_setzero_ps(); |
2736 | fjy0 = _mm_setzero_ps(); |
2737 | fjz0 = _mm_setzero_ps(); |
2738 | fjx1 = _mm_setzero_ps(); |
2739 | fjy1 = _mm_setzero_ps(); |
2740 | fjz1 = _mm_setzero_ps(); |
2741 | fjx2 = _mm_setzero_ps(); |
2742 | fjy2 = _mm_setzero_ps(); |
2743 | fjz2 = _mm_setzero_ps(); |
2744 | fjx3 = _mm_setzero_ps(); |
2745 | fjy3 = _mm_setzero_ps(); |
2746 | fjz3 = _mm_setzero_ps(); |
2747 | |
2748 | /************************** |
2749 | * CALCULATE INTERACTIONS * |
2750 | **************************/ |
2751 | |
2752 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
2753 | { |
2754 | |
2755 | r00 = _mm_mul_ps(rsq00,rinv00); |
2756 | r00 = _mm_andnot_ps(dummy_mask,r00); |
2757 | |
2758 | /* LENNARD-JONES DISPERSION/REPULSION */ |
2759 | |
2760 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
2761 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
2762 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
2763 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
2764 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
2765 | |
2766 | d = _mm_sub_ps(r00,rswitch); |
2767 | d = _mm_max_ps(d,_mm_setzero_ps()); |
2768 | d2 = _mm_mul_ps(d,d); |
2769 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
2770 | |
2771 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
2772 | |
2773 | /* Evaluate switch function */ |
2774 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
2775 | fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) ); |
2776 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
2777 | |
2778 | fscal = fvdw; |
2779 | |
2780 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2781 | |
2782 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2783 | |
2784 | /* Calculate temporary vectorial force */ |
2785 | tx = _mm_mul_ps(fscal,dx00); |
2786 | ty = _mm_mul_ps(fscal,dy00); |
2787 | tz = _mm_mul_ps(fscal,dz00); |
2788 | |
2789 | /* Update vectorial force */ |
2790 | fix0 = _mm_add_ps(fix0,tx); |
2791 | fiy0 = _mm_add_ps(fiy0,ty); |
2792 | fiz0 = _mm_add_ps(fiz0,tz); |
2793 | |
2794 | fjx0 = _mm_add_ps(fjx0,tx); |
2795 | fjy0 = _mm_add_ps(fjy0,ty); |
2796 | fjz0 = _mm_add_ps(fjz0,tz); |
2797 | |
2798 | } |
2799 | |
2800 | /************************** |
2801 | * CALCULATE INTERACTIONS * |
2802 | **************************/ |
2803 | |
2804 | if (gmx_mm_any_lt(rsq11,rcutoff2)) |
2805 | { |
2806 | |
2807 | r11 = _mm_mul_ps(rsq11,rinv11); |
2808 | r11 = _mm_andnot_ps(dummy_mask,r11); |
2809 | |
2810 | /* EWALD ELECTROSTATICS */ |
2811 | |
2812 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2813 | ewrt = _mm_mul_ps(r11,ewtabscale); |
2814 | ewitab = _mm_cvttps_epi32(ewrt); |
2815 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2816 | ewitab = _mm_slli_epi32(ewitab,2); |
2817 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
2818 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
2819 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
2820 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
2821 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
2822 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
2823 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
2824 | velec = _mm_mul_ps(qq11,_mm_sub_ps(rinv11,velec)); |
2825 | felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec)); |
2826 | |
2827 | d = _mm_sub_ps(r11,rswitch); |
2828 | d = _mm_max_ps(d,_mm_setzero_ps()); |
2829 | d2 = _mm_mul_ps(d,d); |
2830 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
2831 | |
2832 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
2833 | |
2834 | /* Evaluate switch function */ |
2835 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
2836 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv11,_mm_mul_ps(velec,dsw)) ); |
2837 | cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2); |
2838 | |
2839 | fscal = felec; |
2840 | |
2841 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2842 | |
2843 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2844 | |
2845 | /* Calculate temporary vectorial force */ |
2846 | tx = _mm_mul_ps(fscal,dx11); |
2847 | ty = _mm_mul_ps(fscal,dy11); |
2848 | tz = _mm_mul_ps(fscal,dz11); |
2849 | |
2850 | /* Update vectorial force */ |
2851 | fix1 = _mm_add_ps(fix1,tx); |
2852 | fiy1 = _mm_add_ps(fiy1,ty); |
2853 | fiz1 = _mm_add_ps(fiz1,tz); |
2854 | |
2855 | fjx1 = _mm_add_ps(fjx1,tx); |
2856 | fjy1 = _mm_add_ps(fjy1,ty); |
2857 | fjz1 = _mm_add_ps(fjz1,tz); |
2858 | |
2859 | } |
2860 | |
2861 | /************************** |
2862 | * CALCULATE INTERACTIONS * |
2863 | **************************/ |
2864 | |
2865 | if (gmx_mm_any_lt(rsq12,rcutoff2)) |
2866 | { |
2867 | |
2868 | r12 = _mm_mul_ps(rsq12,rinv12); |
2869 | r12 = _mm_andnot_ps(dummy_mask,r12); |
2870 | |
2871 | /* EWALD ELECTROSTATICS */ |
2872 | |
2873 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2874 | ewrt = _mm_mul_ps(r12,ewtabscale); |
2875 | ewitab = _mm_cvttps_epi32(ewrt); |
2876 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2877 | ewitab = _mm_slli_epi32(ewitab,2); |
2878 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
2879 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
2880 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
2881 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
2882 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
2883 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
2884 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
2885 | velec = _mm_mul_ps(qq12,_mm_sub_ps(rinv12,velec)); |
2886 | felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec)); |
2887 | |
2888 | d = _mm_sub_ps(r12,rswitch); |
2889 | d = _mm_max_ps(d,_mm_setzero_ps()); |
2890 | d2 = _mm_mul_ps(d,d); |
2891 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
2892 | |
2893 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
2894 | |
2895 | /* Evaluate switch function */ |
2896 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
2897 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv12,_mm_mul_ps(velec,dsw)) ); |
2898 | cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2); |
2899 | |
2900 | fscal = felec; |
2901 | |
2902 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2903 | |
2904 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2905 | |
2906 | /* Calculate temporary vectorial force */ |
2907 | tx = _mm_mul_ps(fscal,dx12); |
2908 | ty = _mm_mul_ps(fscal,dy12); |
2909 | tz = _mm_mul_ps(fscal,dz12); |
2910 | |
2911 | /* Update vectorial force */ |
2912 | fix1 = _mm_add_ps(fix1,tx); |
2913 | fiy1 = _mm_add_ps(fiy1,ty); |
2914 | fiz1 = _mm_add_ps(fiz1,tz); |
2915 | |
2916 | fjx2 = _mm_add_ps(fjx2,tx); |
2917 | fjy2 = _mm_add_ps(fjy2,ty); |
2918 | fjz2 = _mm_add_ps(fjz2,tz); |
2919 | |
2920 | } |
2921 | |
2922 | /************************** |
2923 | * CALCULATE INTERACTIONS * |
2924 | **************************/ |
2925 | |
2926 | if (gmx_mm_any_lt(rsq13,rcutoff2)) |
2927 | { |
2928 | |
2929 | r13 = _mm_mul_ps(rsq13,rinv13); |
2930 | r13 = _mm_andnot_ps(dummy_mask,r13); |
2931 | |
2932 | /* EWALD ELECTROSTATICS */ |
2933 | |
2934 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2935 | ewrt = _mm_mul_ps(r13,ewtabscale); |
2936 | ewitab = _mm_cvttps_epi32(ewrt); |
2937 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2938 | ewitab = _mm_slli_epi32(ewitab,2); |
2939 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
2940 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
2941 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
2942 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
2943 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
2944 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
2945 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
2946 | velec = _mm_mul_ps(qq13,_mm_sub_ps(rinv13,velec)); |
2947 | felec = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec)); |
2948 | |
2949 | d = _mm_sub_ps(r13,rswitch); |
2950 | d = _mm_max_ps(d,_mm_setzero_ps()); |
2951 | d2 = _mm_mul_ps(d,d); |
2952 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
2953 | |
2954 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
2955 | |
2956 | /* Evaluate switch function */ |
2957 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
2958 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv13,_mm_mul_ps(velec,dsw)) ); |
2959 | cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2); |
2960 | |
2961 | fscal = felec; |
2962 | |
2963 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2964 | |
2965 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2966 | |
2967 | /* Calculate temporary vectorial force */ |
2968 | tx = _mm_mul_ps(fscal,dx13); |
2969 | ty = _mm_mul_ps(fscal,dy13); |
2970 | tz = _mm_mul_ps(fscal,dz13); |
2971 | |
2972 | /* Update vectorial force */ |
2973 | fix1 = _mm_add_ps(fix1,tx); |
2974 | fiy1 = _mm_add_ps(fiy1,ty); |
2975 | fiz1 = _mm_add_ps(fiz1,tz); |
2976 | |
2977 | fjx3 = _mm_add_ps(fjx3,tx); |
2978 | fjy3 = _mm_add_ps(fjy3,ty); |
2979 | fjz3 = _mm_add_ps(fjz3,tz); |
2980 | |
2981 | } |
2982 | |
2983 | /************************** |
2984 | * CALCULATE INTERACTIONS * |
2985 | **************************/ |
2986 | |
2987 | if (gmx_mm_any_lt(rsq21,rcutoff2)) |
2988 | { |
2989 | |
2990 | r21 = _mm_mul_ps(rsq21,rinv21); |
2991 | r21 = _mm_andnot_ps(dummy_mask,r21); |
2992 | |
2993 | /* EWALD ELECTROSTATICS */ |
2994 | |
2995 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2996 | ewrt = _mm_mul_ps(r21,ewtabscale); |
2997 | ewitab = _mm_cvttps_epi32(ewrt); |
2998 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2999 | ewitab = _mm_slli_epi32(ewitab,2); |
3000 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
3001 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
3002 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
3003 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
3004 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
3005 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
3006 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
3007 | velec = _mm_mul_ps(qq21,_mm_sub_ps(rinv21,velec)); |
3008 | felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec)); |
3009 | |
3010 | d = _mm_sub_ps(r21,rswitch); |
3011 | d = _mm_max_ps(d,_mm_setzero_ps()); |
3012 | d2 = _mm_mul_ps(d,d); |
3013 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
3014 | |
3015 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
3016 | |
3017 | /* Evaluate switch function */ |
3018 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
3019 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv21,_mm_mul_ps(velec,dsw)) ); |
3020 | cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2); |
3021 | |
3022 | fscal = felec; |
3023 | |
3024 | fscal = _mm_and_ps(fscal,cutoff_mask); |
3025 | |
3026 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
3027 | |
3028 | /* Calculate temporary vectorial force */ |
3029 | tx = _mm_mul_ps(fscal,dx21); |
3030 | ty = _mm_mul_ps(fscal,dy21); |
3031 | tz = _mm_mul_ps(fscal,dz21); |
3032 | |
3033 | /* Update vectorial force */ |
3034 | fix2 = _mm_add_ps(fix2,tx); |
3035 | fiy2 = _mm_add_ps(fiy2,ty); |
3036 | fiz2 = _mm_add_ps(fiz2,tz); |
3037 | |
3038 | fjx1 = _mm_add_ps(fjx1,tx); |
3039 | fjy1 = _mm_add_ps(fjy1,ty); |
3040 | fjz1 = _mm_add_ps(fjz1,tz); |
3041 | |
3042 | } |
3043 | |
3044 | /************************** |
3045 | * CALCULATE INTERACTIONS * |
3046 | **************************/ |
3047 | |
3048 | if (gmx_mm_any_lt(rsq22,rcutoff2)) |
3049 | { |
3050 | |
3051 | r22 = _mm_mul_ps(rsq22,rinv22); |
3052 | r22 = _mm_andnot_ps(dummy_mask,r22); |
3053 | |
3054 | /* EWALD ELECTROSTATICS */ |
3055 | |
3056 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
3057 | ewrt = _mm_mul_ps(r22,ewtabscale); |
3058 | ewitab = _mm_cvttps_epi32(ewrt); |
3059 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
3060 | ewitab = _mm_slli_epi32(ewitab,2); |
3061 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
3062 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
3063 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
3064 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
3065 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
3066 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
3067 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
3068 | velec = _mm_mul_ps(qq22,_mm_sub_ps(rinv22,velec)); |
3069 | felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec)); |
3070 | |
3071 | d = _mm_sub_ps(r22,rswitch); |
3072 | d = _mm_max_ps(d,_mm_setzero_ps()); |
3073 | d2 = _mm_mul_ps(d,d); |
3074 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
3075 | |
3076 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
3077 | |
3078 | /* Evaluate switch function */ |
3079 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
3080 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv22,_mm_mul_ps(velec,dsw)) ); |
3081 | cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2); |
3082 | |
3083 | fscal = felec; |
3084 | |
3085 | fscal = _mm_and_ps(fscal,cutoff_mask); |
3086 | |
3087 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
3088 | |
3089 | /* Calculate temporary vectorial force */ |
3090 | tx = _mm_mul_ps(fscal,dx22); |
3091 | ty = _mm_mul_ps(fscal,dy22); |
3092 | tz = _mm_mul_ps(fscal,dz22); |
3093 | |
3094 | /* Update vectorial force */ |
3095 | fix2 = _mm_add_ps(fix2,tx); |
3096 | fiy2 = _mm_add_ps(fiy2,ty); |
3097 | fiz2 = _mm_add_ps(fiz2,tz); |
3098 | |
3099 | fjx2 = _mm_add_ps(fjx2,tx); |
3100 | fjy2 = _mm_add_ps(fjy2,ty); |
3101 | fjz2 = _mm_add_ps(fjz2,tz); |
3102 | |
3103 | } |
3104 | |
3105 | /************************** |
3106 | * CALCULATE INTERACTIONS * |
3107 | **************************/ |
3108 | |
3109 | if (gmx_mm_any_lt(rsq23,rcutoff2)) |
3110 | { |
3111 | |
3112 | r23 = _mm_mul_ps(rsq23,rinv23); |
3113 | r23 = _mm_andnot_ps(dummy_mask,r23); |
3114 | |
3115 | /* EWALD ELECTROSTATICS */ |
3116 | |
3117 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
3118 | ewrt = _mm_mul_ps(r23,ewtabscale); |
3119 | ewitab = _mm_cvttps_epi32(ewrt); |
3120 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
3121 | ewitab = _mm_slli_epi32(ewitab,2); |
3122 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
3123 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
3124 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
3125 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
3126 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
3127 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
3128 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
3129 | velec = _mm_mul_ps(qq23,_mm_sub_ps(rinv23,velec)); |
3130 | felec = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec)); |
3131 | |
3132 | d = _mm_sub_ps(r23,rswitch); |
3133 | d = _mm_max_ps(d,_mm_setzero_ps()); |
3134 | d2 = _mm_mul_ps(d,d); |
3135 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
3136 | |
3137 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
3138 | |
3139 | /* Evaluate switch function */ |
3140 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
3141 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv23,_mm_mul_ps(velec,dsw)) ); |
3142 | cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2); |
3143 | |
3144 | fscal = felec; |
3145 | |
3146 | fscal = _mm_and_ps(fscal,cutoff_mask); |
3147 | |
3148 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
3149 | |
3150 | /* Calculate temporary vectorial force */ |
3151 | tx = _mm_mul_ps(fscal,dx23); |
3152 | ty = _mm_mul_ps(fscal,dy23); |
3153 | tz = _mm_mul_ps(fscal,dz23); |
3154 | |
3155 | /* Update vectorial force */ |
3156 | fix2 = _mm_add_ps(fix2,tx); |
3157 | fiy2 = _mm_add_ps(fiy2,ty); |
3158 | fiz2 = _mm_add_ps(fiz2,tz); |
3159 | |
3160 | fjx3 = _mm_add_ps(fjx3,tx); |
3161 | fjy3 = _mm_add_ps(fjy3,ty); |
3162 | fjz3 = _mm_add_ps(fjz3,tz); |
3163 | |
3164 | } |
3165 | |
3166 | /************************** |
3167 | * CALCULATE INTERACTIONS * |
3168 | **************************/ |
3169 | |
3170 | if (gmx_mm_any_lt(rsq31,rcutoff2)) |
3171 | { |
3172 | |
3173 | r31 = _mm_mul_ps(rsq31,rinv31); |
3174 | r31 = _mm_andnot_ps(dummy_mask,r31); |
3175 | |
3176 | /* EWALD ELECTROSTATICS */ |
3177 | |
3178 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
3179 | ewrt = _mm_mul_ps(r31,ewtabscale); |
3180 | ewitab = _mm_cvttps_epi32(ewrt); |
3181 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
3182 | ewitab = _mm_slli_epi32(ewitab,2); |
3183 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
3184 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
3185 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
3186 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
3187 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
3188 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
3189 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
3190 | velec = _mm_mul_ps(qq31,_mm_sub_ps(rinv31,velec)); |
3191 | felec = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec)); |
3192 | |
3193 | d = _mm_sub_ps(r31,rswitch); |
3194 | d = _mm_max_ps(d,_mm_setzero_ps()); |
3195 | d2 = _mm_mul_ps(d,d); |
3196 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
3197 | |
3198 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
3199 | |
3200 | /* Evaluate switch function */ |
3201 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
3202 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv31,_mm_mul_ps(velec,dsw)) ); |
3203 | cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2); |
3204 | |
3205 | fscal = felec; |
3206 | |
3207 | fscal = _mm_and_ps(fscal,cutoff_mask); |
3208 | |
3209 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
3210 | |
3211 | /* Calculate temporary vectorial force */ |
3212 | tx = _mm_mul_ps(fscal,dx31); |
3213 | ty = _mm_mul_ps(fscal,dy31); |
3214 | tz = _mm_mul_ps(fscal,dz31); |
3215 | |
3216 | /* Update vectorial force */ |
3217 | fix3 = _mm_add_ps(fix3,tx); |
3218 | fiy3 = _mm_add_ps(fiy3,ty); |
3219 | fiz3 = _mm_add_ps(fiz3,tz); |
3220 | |
3221 | fjx1 = _mm_add_ps(fjx1,tx); |
3222 | fjy1 = _mm_add_ps(fjy1,ty); |
3223 | fjz1 = _mm_add_ps(fjz1,tz); |
3224 | |
3225 | } |
3226 | |
3227 | /************************** |
3228 | * CALCULATE INTERACTIONS * |
3229 | **************************/ |
3230 | |
3231 | if (gmx_mm_any_lt(rsq32,rcutoff2)) |
3232 | { |
3233 | |
3234 | r32 = _mm_mul_ps(rsq32,rinv32); |
3235 | r32 = _mm_andnot_ps(dummy_mask,r32); |
3236 | |
3237 | /* EWALD ELECTROSTATICS */ |
3238 | |
3239 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
3240 | ewrt = _mm_mul_ps(r32,ewtabscale); |
3241 | ewitab = _mm_cvttps_epi32(ewrt); |
3242 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
3243 | ewitab = _mm_slli_epi32(ewitab,2); |
3244 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
3245 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
3246 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
3247 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
3248 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
3249 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
3250 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
3251 | velec = _mm_mul_ps(qq32,_mm_sub_ps(rinv32,velec)); |
3252 | felec = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec)); |
3253 | |
3254 | d = _mm_sub_ps(r32,rswitch); |
3255 | d = _mm_max_ps(d,_mm_setzero_ps()); |
3256 | d2 = _mm_mul_ps(d,d); |
3257 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
3258 | |
3259 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
3260 | |
3261 | /* Evaluate switch function */ |
3262 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
3263 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv32,_mm_mul_ps(velec,dsw)) ); |
3264 | cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2); |
3265 | |
3266 | fscal = felec; |
3267 | |
3268 | fscal = _mm_and_ps(fscal,cutoff_mask); |
3269 | |
3270 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
3271 | |
3272 | /* Calculate temporary vectorial force */ |
3273 | tx = _mm_mul_ps(fscal,dx32); |
3274 | ty = _mm_mul_ps(fscal,dy32); |
3275 | tz = _mm_mul_ps(fscal,dz32); |
3276 | |
3277 | /* Update vectorial force */ |
3278 | fix3 = _mm_add_ps(fix3,tx); |
3279 | fiy3 = _mm_add_ps(fiy3,ty); |
3280 | fiz3 = _mm_add_ps(fiz3,tz); |
3281 | |
3282 | fjx2 = _mm_add_ps(fjx2,tx); |
3283 | fjy2 = _mm_add_ps(fjy2,ty); |
3284 | fjz2 = _mm_add_ps(fjz2,tz); |
3285 | |
3286 | } |
3287 | |
3288 | /************************** |
3289 | * CALCULATE INTERACTIONS * |
3290 | **************************/ |
3291 | |
3292 | if (gmx_mm_any_lt(rsq33,rcutoff2)) |
3293 | { |
3294 | |
3295 | r33 = _mm_mul_ps(rsq33,rinv33); |
3296 | r33 = _mm_andnot_ps(dummy_mask,r33); |
3297 | |
3298 | /* EWALD ELECTROSTATICS */ |
3299 | |
3300 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
3301 | ewrt = _mm_mul_ps(r33,ewtabscale); |
3302 | ewitab = _mm_cvttps_epi32(ewrt); |
3303 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
3304 | ewitab = _mm_slli_epi32(ewitab,2); |
3305 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
3306 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
3307 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
3308 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
3309 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
3310 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
3311 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
3312 | velec = _mm_mul_ps(qq33,_mm_sub_ps(rinv33,velec)); |
3313 | felec = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec)); |
3314 | |
3315 | d = _mm_sub_ps(r33,rswitch); |
3316 | d = _mm_max_ps(d,_mm_setzero_ps()); |
3317 | d2 = _mm_mul_ps(d,d); |
3318 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
3319 | |
3320 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
3321 | |
3322 | /* Evaluate switch function */ |
3323 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
3324 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv33,_mm_mul_ps(velec,dsw)) ); |
3325 | cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2); |
3326 | |
3327 | fscal = felec; |
3328 | |
3329 | fscal = _mm_and_ps(fscal,cutoff_mask); |
3330 | |
3331 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
3332 | |
3333 | /* Calculate temporary vectorial force */ |
3334 | tx = _mm_mul_ps(fscal,dx33); |
3335 | ty = _mm_mul_ps(fscal,dy33); |
3336 | tz = _mm_mul_ps(fscal,dz33); |
3337 | |
3338 | /* Update vectorial force */ |
3339 | fix3 = _mm_add_ps(fix3,tx); |
3340 | fiy3 = _mm_add_ps(fiy3,ty); |
3341 | fiz3 = _mm_add_ps(fiz3,tz); |
3342 | |
3343 | fjx3 = _mm_add_ps(fjx3,tx); |
3344 | fjy3 = _mm_add_ps(fjy3,ty); |
3345 | fjz3 = _mm_add_ps(fjz3,tz); |
3346 | |
3347 | } |
3348 | |
3349 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
3350 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
3351 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
3352 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
3353 | |
3354 | gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
3355 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1, |
3356 | fjx2,fjy2,fjz2,fjx3,fjy3,fjz3); |
3357 | |
3358 | /* Inner loop uses 627 flops */ |
3359 | } |
3360 | |
3361 | /* End of innermost loop */ |
3362 | |
3363 | gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3, |
3364 | f+i_coord_offset,fshift+i_shift_offset); |
3365 | |
3366 | /* Increment number of inner iterations */ |
3367 | inneriter += j_index_end - j_index_start; |
3368 | |
3369 | /* Outer loop uses 24 flops */ |
3370 | } |
3371 | |
3372 | /* Increment number of outer iterations */ |
3373 | outeriter += nri; |
3374 | |
3375 | /* Update outer/inner flops */ |
3376 | |
3377 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*627)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4W4_F] += outeriter*24 + inneriter *627; |
3378 | } |