File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_sse4_1_single.c |
Location: | line 1363, column 22 |
Description: | Value stored to 'signbit' during its initialization 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 |
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13 | * |
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16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
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18 | * |
19 | * You should have received a copy of the GNU Lesser General Public |
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29 | * in the README & COPYING files - if they are missing, get the |
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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_ElecRFCut_VdwLJSw_GeomW4W4_VF_sse4_1_single |
54 | * Electrostatics interaction: ReactionField |
55 | * VdW interaction: LennardJones |
56 | * Geometry: Water4-Water4 |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecRFCut_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 | __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw; |
120 | real rswitch_scalar,d_scalar; |
121 | __m128 dummy_mask,cutoff_mask; |
122 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
123 | __m128 one = _mm_set1_ps(1.0); |
124 | __m128 two = _mm_set1_ps(2.0); |
125 | x = xx[0]; |
126 | f = ff[0]; |
127 | |
128 | nri = nlist->nri; |
129 | iinr = nlist->iinr; |
130 | jindex = nlist->jindex; |
131 | jjnr = nlist->jjnr; |
132 | shiftidx = nlist->shift; |
133 | gid = nlist->gid; |
134 | shiftvec = fr->shift_vec[0]; |
135 | fshift = fr->fshift[0]; |
136 | facel = _mm_set1_ps(fr->epsfac); |
137 | charge = mdatoms->chargeA; |
138 | krf = _mm_set1_ps(fr->ic->k_rf); |
139 | krf2 = _mm_set1_ps(fr->ic->k_rf*2.0); |
140 | crf = _mm_set1_ps(fr->ic->c_rf); |
141 | nvdwtype = fr->ntype; |
142 | vdwparam = fr->nbfp; |
143 | vdwtype = mdatoms->typeA; |
144 | |
145 | /* Setup water-specific parameters */ |
146 | inr = nlist->iinr[0]; |
147 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
148 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
149 | iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3])); |
150 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
151 | |
152 | jq1 = _mm_set1_ps(charge[inr+1]); |
153 | jq2 = _mm_set1_ps(charge[inr+2]); |
154 | jq3 = _mm_set1_ps(charge[inr+3]); |
155 | vdwjidx0A = 2*vdwtype[inr+0]; |
156 | c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]); |
157 | c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]); |
158 | qq11 = _mm_mul_ps(iq1,jq1); |
159 | qq12 = _mm_mul_ps(iq1,jq2); |
160 | qq13 = _mm_mul_ps(iq1,jq3); |
161 | qq21 = _mm_mul_ps(iq2,jq1); |
162 | qq22 = _mm_mul_ps(iq2,jq2); |
163 | qq23 = _mm_mul_ps(iq2,jq3); |
164 | qq31 = _mm_mul_ps(iq3,jq1); |
165 | qq32 = _mm_mul_ps(iq3,jq2); |
166 | qq33 = _mm_mul_ps(iq3,jq3); |
167 | |
168 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
169 | rcutoff_scalar = fr->rcoulomb; |
170 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
171 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
172 | |
173 | rswitch_scalar = fr->rvdw_switch; |
174 | rswitch = _mm_set1_ps(rswitch_scalar); |
175 | /* Setup switch parameters */ |
176 | d_scalar = rcutoff_scalar-rswitch_scalar; |
177 | d = _mm_set1_ps(d_scalar); |
178 | swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar)); |
179 | swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar)); |
180 | swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar)); |
181 | swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar)); |
182 | swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar)); |
183 | swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar)); |
184 | |
185 | /* Avoid stupid compiler warnings */ |
186 | jnrA = jnrB = jnrC = jnrD = 0; |
187 | j_coord_offsetA = 0; |
188 | j_coord_offsetB = 0; |
189 | j_coord_offsetC = 0; |
190 | j_coord_offsetD = 0; |
191 | |
192 | outeriter = 0; |
193 | inneriter = 0; |
194 | |
195 | for(iidx=0;iidx<4*DIM3;iidx++) |
196 | { |
197 | scratch[iidx] = 0.0; |
198 | } |
199 | |
200 | /* Start outer loop over neighborlists */ |
201 | for(iidx=0; iidx<nri; iidx++) |
202 | { |
203 | /* Load shift vector for this list */ |
204 | i_shift_offset = DIM3*shiftidx[iidx]; |
205 | |
206 | /* Load limits for loop over neighbors */ |
207 | j_index_start = jindex[iidx]; |
208 | j_index_end = jindex[iidx+1]; |
209 | |
210 | /* Get outer coordinate index */ |
211 | inr = iinr[iidx]; |
212 | i_coord_offset = DIM3*inr; |
213 | |
214 | /* Load i particle coords and add shift vector */ |
215 | gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
216 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3); |
217 | |
218 | fix0 = _mm_setzero_ps(); |
219 | fiy0 = _mm_setzero_ps(); |
220 | fiz0 = _mm_setzero_ps(); |
221 | fix1 = _mm_setzero_ps(); |
222 | fiy1 = _mm_setzero_ps(); |
223 | fiz1 = _mm_setzero_ps(); |
224 | fix2 = _mm_setzero_ps(); |
225 | fiy2 = _mm_setzero_ps(); |
226 | fiz2 = _mm_setzero_ps(); |
227 | fix3 = _mm_setzero_ps(); |
228 | fiy3 = _mm_setzero_ps(); |
229 | fiz3 = _mm_setzero_ps(); |
230 | |
231 | /* Reset potential sums */ |
232 | velecsum = _mm_setzero_ps(); |
233 | vvdwsum = _mm_setzero_ps(); |
234 | |
235 | /* Start inner kernel loop */ |
236 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
237 | { |
238 | |
239 | /* Get j neighbor index, and coordinate index */ |
240 | jnrA = jjnr[jidx]; |
241 | jnrB = jjnr[jidx+1]; |
242 | jnrC = jjnr[jidx+2]; |
243 | jnrD = jjnr[jidx+3]; |
244 | j_coord_offsetA = DIM3*jnrA; |
245 | j_coord_offsetB = DIM3*jnrB; |
246 | j_coord_offsetC = DIM3*jnrC; |
247 | j_coord_offsetD = DIM3*jnrD; |
248 | |
249 | /* load j atom coordinates */ |
250 | gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
251 | x+j_coord_offsetC,x+j_coord_offsetD, |
252 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2, |
253 | &jy2,&jz2,&jx3,&jy3,&jz3); |
254 | |
255 | /* Calculate displacement vector */ |
256 | dx00 = _mm_sub_ps(ix0,jx0); |
257 | dy00 = _mm_sub_ps(iy0,jy0); |
258 | dz00 = _mm_sub_ps(iz0,jz0); |
259 | dx11 = _mm_sub_ps(ix1,jx1); |
260 | dy11 = _mm_sub_ps(iy1,jy1); |
261 | dz11 = _mm_sub_ps(iz1,jz1); |
262 | dx12 = _mm_sub_ps(ix1,jx2); |
263 | dy12 = _mm_sub_ps(iy1,jy2); |
264 | dz12 = _mm_sub_ps(iz1,jz2); |
265 | dx13 = _mm_sub_ps(ix1,jx3); |
266 | dy13 = _mm_sub_ps(iy1,jy3); |
267 | dz13 = _mm_sub_ps(iz1,jz3); |
268 | dx21 = _mm_sub_ps(ix2,jx1); |
269 | dy21 = _mm_sub_ps(iy2,jy1); |
270 | dz21 = _mm_sub_ps(iz2,jz1); |
271 | dx22 = _mm_sub_ps(ix2,jx2); |
272 | dy22 = _mm_sub_ps(iy2,jy2); |
273 | dz22 = _mm_sub_ps(iz2,jz2); |
274 | dx23 = _mm_sub_ps(ix2,jx3); |
275 | dy23 = _mm_sub_ps(iy2,jy3); |
276 | dz23 = _mm_sub_ps(iz2,jz3); |
277 | dx31 = _mm_sub_ps(ix3,jx1); |
278 | dy31 = _mm_sub_ps(iy3,jy1); |
279 | dz31 = _mm_sub_ps(iz3,jz1); |
280 | dx32 = _mm_sub_ps(ix3,jx2); |
281 | dy32 = _mm_sub_ps(iy3,jy2); |
282 | dz32 = _mm_sub_ps(iz3,jz2); |
283 | dx33 = _mm_sub_ps(ix3,jx3); |
284 | dy33 = _mm_sub_ps(iy3,jy3); |
285 | dz33 = _mm_sub_ps(iz3,jz3); |
286 | |
287 | /* Calculate squared distance and things based on it */ |
288 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
289 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
290 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
291 | rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13); |
292 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
293 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
294 | rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23); |
295 | rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31); |
296 | rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32); |
297 | rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33); |
298 | |
299 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
300 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
301 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
302 | rinv13 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq13); |
303 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
304 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
305 | rinv23 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq23); |
306 | rinv31 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq31); |
307 | rinv32 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq32); |
308 | rinv33 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq33); |
309 | |
310 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
311 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
312 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
313 | rinvsq13 = _mm_mul_ps(rinv13,rinv13); |
314 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
315 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
316 | rinvsq23 = _mm_mul_ps(rinv23,rinv23); |
317 | rinvsq31 = _mm_mul_ps(rinv31,rinv31); |
318 | rinvsq32 = _mm_mul_ps(rinv32,rinv32); |
319 | rinvsq33 = _mm_mul_ps(rinv33,rinv33); |
320 | |
321 | fjx0 = _mm_setzero_ps(); |
322 | fjy0 = _mm_setzero_ps(); |
323 | fjz0 = _mm_setzero_ps(); |
324 | fjx1 = _mm_setzero_ps(); |
325 | fjy1 = _mm_setzero_ps(); |
326 | fjz1 = _mm_setzero_ps(); |
327 | fjx2 = _mm_setzero_ps(); |
328 | fjy2 = _mm_setzero_ps(); |
329 | fjz2 = _mm_setzero_ps(); |
330 | fjx3 = _mm_setzero_ps(); |
331 | fjy3 = _mm_setzero_ps(); |
332 | fjz3 = _mm_setzero_ps(); |
333 | |
334 | /************************** |
335 | * CALCULATE INTERACTIONS * |
336 | **************************/ |
337 | |
338 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
339 | { |
340 | |
341 | r00 = _mm_mul_ps(rsq00,rinv00); |
342 | |
343 | /* LENNARD-JONES DISPERSION/REPULSION */ |
344 | |
345 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
346 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
347 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
348 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
349 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
350 | |
351 | d = _mm_sub_ps(r00,rswitch); |
352 | d = _mm_max_ps(d,_mm_setzero_ps()); |
353 | d2 = _mm_mul_ps(d,d); |
354 | 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))))))); |
355 | |
356 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
357 | |
358 | /* Evaluate switch function */ |
359 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
360 | fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) ); |
361 | vvdw = _mm_mul_ps(vvdw,sw); |
362 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
363 | |
364 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
365 | vvdw = _mm_and_ps(vvdw,cutoff_mask); |
366 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
367 | |
368 | fscal = fvdw; |
369 | |
370 | fscal = _mm_and_ps(fscal,cutoff_mask); |
371 | |
372 | /* Calculate temporary vectorial force */ |
373 | tx = _mm_mul_ps(fscal,dx00); |
374 | ty = _mm_mul_ps(fscal,dy00); |
375 | tz = _mm_mul_ps(fscal,dz00); |
376 | |
377 | /* Update vectorial force */ |
378 | fix0 = _mm_add_ps(fix0,tx); |
379 | fiy0 = _mm_add_ps(fiy0,ty); |
380 | fiz0 = _mm_add_ps(fiz0,tz); |
381 | |
382 | fjx0 = _mm_add_ps(fjx0,tx); |
383 | fjy0 = _mm_add_ps(fjy0,ty); |
384 | fjz0 = _mm_add_ps(fjz0,tz); |
385 | |
386 | } |
387 | |
388 | /************************** |
389 | * CALCULATE INTERACTIONS * |
390 | **************************/ |
391 | |
392 | if (gmx_mm_any_lt(rsq11,rcutoff2)) |
393 | { |
394 | |
395 | /* REACTION-FIELD ELECTROSTATICS */ |
396 | velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf)); |
397 | felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2)); |
398 | |
399 | cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2); |
400 | |
401 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
402 | velec = _mm_and_ps(velec,cutoff_mask); |
403 | velecsum = _mm_add_ps(velecsum,velec); |
404 | |
405 | fscal = felec; |
406 | |
407 | fscal = _mm_and_ps(fscal,cutoff_mask); |
408 | |
409 | /* Calculate temporary vectorial force */ |
410 | tx = _mm_mul_ps(fscal,dx11); |
411 | ty = _mm_mul_ps(fscal,dy11); |
412 | tz = _mm_mul_ps(fscal,dz11); |
413 | |
414 | /* Update vectorial force */ |
415 | fix1 = _mm_add_ps(fix1,tx); |
416 | fiy1 = _mm_add_ps(fiy1,ty); |
417 | fiz1 = _mm_add_ps(fiz1,tz); |
418 | |
419 | fjx1 = _mm_add_ps(fjx1,tx); |
420 | fjy1 = _mm_add_ps(fjy1,ty); |
421 | fjz1 = _mm_add_ps(fjz1,tz); |
422 | |
423 | } |
424 | |
425 | /************************** |
426 | * CALCULATE INTERACTIONS * |
427 | **************************/ |
428 | |
429 | if (gmx_mm_any_lt(rsq12,rcutoff2)) |
430 | { |
431 | |
432 | /* REACTION-FIELD ELECTROSTATICS */ |
433 | velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf)); |
434 | felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2)); |
435 | |
436 | cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2); |
437 | |
438 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
439 | velec = _mm_and_ps(velec,cutoff_mask); |
440 | velecsum = _mm_add_ps(velecsum,velec); |
441 | |
442 | fscal = felec; |
443 | |
444 | fscal = _mm_and_ps(fscal,cutoff_mask); |
445 | |
446 | /* Calculate temporary vectorial force */ |
447 | tx = _mm_mul_ps(fscal,dx12); |
448 | ty = _mm_mul_ps(fscal,dy12); |
449 | tz = _mm_mul_ps(fscal,dz12); |
450 | |
451 | /* Update vectorial force */ |
452 | fix1 = _mm_add_ps(fix1,tx); |
453 | fiy1 = _mm_add_ps(fiy1,ty); |
454 | fiz1 = _mm_add_ps(fiz1,tz); |
455 | |
456 | fjx2 = _mm_add_ps(fjx2,tx); |
457 | fjy2 = _mm_add_ps(fjy2,ty); |
458 | fjz2 = _mm_add_ps(fjz2,tz); |
459 | |
460 | } |
461 | |
462 | /************************** |
463 | * CALCULATE INTERACTIONS * |
464 | **************************/ |
465 | |
466 | if (gmx_mm_any_lt(rsq13,rcutoff2)) |
467 | { |
468 | |
469 | /* REACTION-FIELD ELECTROSTATICS */ |
470 | velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_add_ps(rinv13,_mm_mul_ps(krf,rsq13)),crf)); |
471 | felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2)); |
472 | |
473 | cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2); |
474 | |
475 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
476 | velec = _mm_and_ps(velec,cutoff_mask); |
477 | velecsum = _mm_add_ps(velecsum,velec); |
478 | |
479 | fscal = felec; |
480 | |
481 | fscal = _mm_and_ps(fscal,cutoff_mask); |
482 | |
483 | /* Calculate temporary vectorial force */ |
484 | tx = _mm_mul_ps(fscal,dx13); |
485 | ty = _mm_mul_ps(fscal,dy13); |
486 | tz = _mm_mul_ps(fscal,dz13); |
487 | |
488 | /* Update vectorial force */ |
489 | fix1 = _mm_add_ps(fix1,tx); |
490 | fiy1 = _mm_add_ps(fiy1,ty); |
491 | fiz1 = _mm_add_ps(fiz1,tz); |
492 | |
493 | fjx3 = _mm_add_ps(fjx3,tx); |
494 | fjy3 = _mm_add_ps(fjy3,ty); |
495 | fjz3 = _mm_add_ps(fjz3,tz); |
496 | |
497 | } |
498 | |
499 | /************************** |
500 | * CALCULATE INTERACTIONS * |
501 | **************************/ |
502 | |
503 | if (gmx_mm_any_lt(rsq21,rcutoff2)) |
504 | { |
505 | |
506 | /* REACTION-FIELD ELECTROSTATICS */ |
507 | velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf)); |
508 | felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2)); |
509 | |
510 | cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2); |
511 | |
512 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
513 | velec = _mm_and_ps(velec,cutoff_mask); |
514 | velecsum = _mm_add_ps(velecsum,velec); |
515 | |
516 | fscal = felec; |
517 | |
518 | fscal = _mm_and_ps(fscal,cutoff_mask); |
519 | |
520 | /* Calculate temporary vectorial force */ |
521 | tx = _mm_mul_ps(fscal,dx21); |
522 | ty = _mm_mul_ps(fscal,dy21); |
523 | tz = _mm_mul_ps(fscal,dz21); |
524 | |
525 | /* Update vectorial force */ |
526 | fix2 = _mm_add_ps(fix2,tx); |
527 | fiy2 = _mm_add_ps(fiy2,ty); |
528 | fiz2 = _mm_add_ps(fiz2,tz); |
529 | |
530 | fjx1 = _mm_add_ps(fjx1,tx); |
531 | fjy1 = _mm_add_ps(fjy1,ty); |
532 | fjz1 = _mm_add_ps(fjz1,tz); |
533 | |
534 | } |
535 | |
536 | /************************** |
537 | * CALCULATE INTERACTIONS * |
538 | **************************/ |
539 | |
540 | if (gmx_mm_any_lt(rsq22,rcutoff2)) |
541 | { |
542 | |
543 | /* REACTION-FIELD ELECTROSTATICS */ |
544 | velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf)); |
545 | felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2)); |
546 | |
547 | cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2); |
548 | |
549 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
550 | velec = _mm_and_ps(velec,cutoff_mask); |
551 | velecsum = _mm_add_ps(velecsum,velec); |
552 | |
553 | fscal = felec; |
554 | |
555 | fscal = _mm_and_ps(fscal,cutoff_mask); |
556 | |
557 | /* Calculate temporary vectorial force */ |
558 | tx = _mm_mul_ps(fscal,dx22); |
559 | ty = _mm_mul_ps(fscal,dy22); |
560 | tz = _mm_mul_ps(fscal,dz22); |
561 | |
562 | /* Update vectorial force */ |
563 | fix2 = _mm_add_ps(fix2,tx); |
564 | fiy2 = _mm_add_ps(fiy2,ty); |
565 | fiz2 = _mm_add_ps(fiz2,tz); |
566 | |
567 | fjx2 = _mm_add_ps(fjx2,tx); |
568 | fjy2 = _mm_add_ps(fjy2,ty); |
569 | fjz2 = _mm_add_ps(fjz2,tz); |
570 | |
571 | } |
572 | |
573 | /************************** |
574 | * CALCULATE INTERACTIONS * |
575 | **************************/ |
576 | |
577 | if (gmx_mm_any_lt(rsq23,rcutoff2)) |
578 | { |
579 | |
580 | /* REACTION-FIELD ELECTROSTATICS */ |
581 | velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_add_ps(rinv23,_mm_mul_ps(krf,rsq23)),crf)); |
582 | felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2)); |
583 | |
584 | cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2); |
585 | |
586 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
587 | velec = _mm_and_ps(velec,cutoff_mask); |
588 | velecsum = _mm_add_ps(velecsum,velec); |
589 | |
590 | fscal = felec; |
591 | |
592 | fscal = _mm_and_ps(fscal,cutoff_mask); |
593 | |
594 | /* Calculate temporary vectorial force */ |
595 | tx = _mm_mul_ps(fscal,dx23); |
596 | ty = _mm_mul_ps(fscal,dy23); |
597 | tz = _mm_mul_ps(fscal,dz23); |
598 | |
599 | /* Update vectorial force */ |
600 | fix2 = _mm_add_ps(fix2,tx); |
601 | fiy2 = _mm_add_ps(fiy2,ty); |
602 | fiz2 = _mm_add_ps(fiz2,tz); |
603 | |
604 | fjx3 = _mm_add_ps(fjx3,tx); |
605 | fjy3 = _mm_add_ps(fjy3,ty); |
606 | fjz3 = _mm_add_ps(fjz3,tz); |
607 | |
608 | } |
609 | |
610 | /************************** |
611 | * CALCULATE INTERACTIONS * |
612 | **************************/ |
613 | |
614 | if (gmx_mm_any_lt(rsq31,rcutoff2)) |
615 | { |
616 | |
617 | /* REACTION-FIELD ELECTROSTATICS */ |
618 | velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_add_ps(rinv31,_mm_mul_ps(krf,rsq31)),crf)); |
619 | felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2)); |
620 | |
621 | cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2); |
622 | |
623 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
624 | velec = _mm_and_ps(velec,cutoff_mask); |
625 | velecsum = _mm_add_ps(velecsum,velec); |
626 | |
627 | fscal = felec; |
628 | |
629 | fscal = _mm_and_ps(fscal,cutoff_mask); |
630 | |
631 | /* Calculate temporary vectorial force */ |
632 | tx = _mm_mul_ps(fscal,dx31); |
633 | ty = _mm_mul_ps(fscal,dy31); |
634 | tz = _mm_mul_ps(fscal,dz31); |
635 | |
636 | /* Update vectorial force */ |
637 | fix3 = _mm_add_ps(fix3,tx); |
638 | fiy3 = _mm_add_ps(fiy3,ty); |
639 | fiz3 = _mm_add_ps(fiz3,tz); |
640 | |
641 | fjx1 = _mm_add_ps(fjx1,tx); |
642 | fjy1 = _mm_add_ps(fjy1,ty); |
643 | fjz1 = _mm_add_ps(fjz1,tz); |
644 | |
645 | } |
646 | |
647 | /************************** |
648 | * CALCULATE INTERACTIONS * |
649 | **************************/ |
650 | |
651 | if (gmx_mm_any_lt(rsq32,rcutoff2)) |
652 | { |
653 | |
654 | /* REACTION-FIELD ELECTROSTATICS */ |
655 | velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_add_ps(rinv32,_mm_mul_ps(krf,rsq32)),crf)); |
656 | felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2)); |
657 | |
658 | cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2); |
659 | |
660 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
661 | velec = _mm_and_ps(velec,cutoff_mask); |
662 | velecsum = _mm_add_ps(velecsum,velec); |
663 | |
664 | fscal = felec; |
665 | |
666 | fscal = _mm_and_ps(fscal,cutoff_mask); |
667 | |
668 | /* Calculate temporary vectorial force */ |
669 | tx = _mm_mul_ps(fscal,dx32); |
670 | ty = _mm_mul_ps(fscal,dy32); |
671 | tz = _mm_mul_ps(fscal,dz32); |
672 | |
673 | /* Update vectorial force */ |
674 | fix3 = _mm_add_ps(fix3,tx); |
675 | fiy3 = _mm_add_ps(fiy3,ty); |
676 | fiz3 = _mm_add_ps(fiz3,tz); |
677 | |
678 | fjx2 = _mm_add_ps(fjx2,tx); |
679 | fjy2 = _mm_add_ps(fjy2,ty); |
680 | fjz2 = _mm_add_ps(fjz2,tz); |
681 | |
682 | } |
683 | |
684 | /************************** |
685 | * CALCULATE INTERACTIONS * |
686 | **************************/ |
687 | |
688 | if (gmx_mm_any_lt(rsq33,rcutoff2)) |
689 | { |
690 | |
691 | /* REACTION-FIELD ELECTROSTATICS */ |
692 | velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_add_ps(rinv33,_mm_mul_ps(krf,rsq33)),crf)); |
693 | felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2)); |
694 | |
695 | cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2); |
696 | |
697 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
698 | velec = _mm_and_ps(velec,cutoff_mask); |
699 | velecsum = _mm_add_ps(velecsum,velec); |
700 | |
701 | fscal = felec; |
702 | |
703 | fscal = _mm_and_ps(fscal,cutoff_mask); |
704 | |
705 | /* Calculate temporary vectorial force */ |
706 | tx = _mm_mul_ps(fscal,dx33); |
707 | ty = _mm_mul_ps(fscal,dy33); |
708 | tz = _mm_mul_ps(fscal,dz33); |
709 | |
710 | /* Update vectorial force */ |
711 | fix3 = _mm_add_ps(fix3,tx); |
712 | fiy3 = _mm_add_ps(fiy3,ty); |
713 | fiz3 = _mm_add_ps(fiz3,tz); |
714 | |
715 | fjx3 = _mm_add_ps(fjx3,tx); |
716 | fjy3 = _mm_add_ps(fjy3,ty); |
717 | fjz3 = _mm_add_ps(fjz3,tz); |
718 | |
719 | } |
720 | |
721 | fjptrA = f+j_coord_offsetA; |
722 | fjptrB = f+j_coord_offsetB; |
723 | fjptrC = f+j_coord_offsetC; |
724 | fjptrD = f+j_coord_offsetD; |
725 | |
726 | gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
727 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1, |
728 | fjx2,fjy2,fjz2,fjx3,fjy3,fjz3); |
729 | |
730 | /* Inner loop uses 386 flops */ |
731 | } |
732 | |
733 | if(jidx<j_index_end) |
734 | { |
735 | |
736 | /* Get j neighbor index, and coordinate index */ |
737 | jnrlistA = jjnr[jidx]; |
738 | jnrlistB = jjnr[jidx+1]; |
739 | jnrlistC = jjnr[jidx+2]; |
740 | jnrlistD = jjnr[jidx+3]; |
741 | /* Sign of each element will be negative for non-real atoms. |
742 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
743 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
744 | */ |
745 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
746 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
747 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
748 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
749 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
750 | j_coord_offsetA = DIM3*jnrA; |
751 | j_coord_offsetB = DIM3*jnrB; |
752 | j_coord_offsetC = DIM3*jnrC; |
753 | j_coord_offsetD = DIM3*jnrD; |
754 | |
755 | /* load j atom coordinates */ |
756 | gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
757 | x+j_coord_offsetC,x+j_coord_offsetD, |
758 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2, |
759 | &jy2,&jz2,&jx3,&jy3,&jz3); |
760 | |
761 | /* Calculate displacement vector */ |
762 | dx00 = _mm_sub_ps(ix0,jx0); |
763 | dy00 = _mm_sub_ps(iy0,jy0); |
764 | dz00 = _mm_sub_ps(iz0,jz0); |
765 | dx11 = _mm_sub_ps(ix1,jx1); |
766 | dy11 = _mm_sub_ps(iy1,jy1); |
767 | dz11 = _mm_sub_ps(iz1,jz1); |
768 | dx12 = _mm_sub_ps(ix1,jx2); |
769 | dy12 = _mm_sub_ps(iy1,jy2); |
770 | dz12 = _mm_sub_ps(iz1,jz2); |
771 | dx13 = _mm_sub_ps(ix1,jx3); |
772 | dy13 = _mm_sub_ps(iy1,jy3); |
773 | dz13 = _mm_sub_ps(iz1,jz3); |
774 | dx21 = _mm_sub_ps(ix2,jx1); |
775 | dy21 = _mm_sub_ps(iy2,jy1); |
776 | dz21 = _mm_sub_ps(iz2,jz1); |
777 | dx22 = _mm_sub_ps(ix2,jx2); |
778 | dy22 = _mm_sub_ps(iy2,jy2); |
779 | dz22 = _mm_sub_ps(iz2,jz2); |
780 | dx23 = _mm_sub_ps(ix2,jx3); |
781 | dy23 = _mm_sub_ps(iy2,jy3); |
782 | dz23 = _mm_sub_ps(iz2,jz3); |
783 | dx31 = _mm_sub_ps(ix3,jx1); |
784 | dy31 = _mm_sub_ps(iy3,jy1); |
785 | dz31 = _mm_sub_ps(iz3,jz1); |
786 | dx32 = _mm_sub_ps(ix3,jx2); |
787 | dy32 = _mm_sub_ps(iy3,jy2); |
788 | dz32 = _mm_sub_ps(iz3,jz2); |
789 | dx33 = _mm_sub_ps(ix3,jx3); |
790 | dy33 = _mm_sub_ps(iy3,jy3); |
791 | dz33 = _mm_sub_ps(iz3,jz3); |
792 | |
793 | /* Calculate squared distance and things based on it */ |
794 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
795 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
796 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
797 | rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13); |
798 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
799 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
800 | rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23); |
801 | rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31); |
802 | rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32); |
803 | rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33); |
804 | |
805 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
806 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
807 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
808 | rinv13 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq13); |
809 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
810 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
811 | rinv23 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq23); |
812 | rinv31 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq31); |
813 | rinv32 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq32); |
814 | rinv33 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq33); |
815 | |
816 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
817 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
818 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
819 | rinvsq13 = _mm_mul_ps(rinv13,rinv13); |
820 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
821 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
822 | rinvsq23 = _mm_mul_ps(rinv23,rinv23); |
823 | rinvsq31 = _mm_mul_ps(rinv31,rinv31); |
824 | rinvsq32 = _mm_mul_ps(rinv32,rinv32); |
825 | rinvsq33 = _mm_mul_ps(rinv33,rinv33); |
826 | |
827 | fjx0 = _mm_setzero_ps(); |
828 | fjy0 = _mm_setzero_ps(); |
829 | fjz0 = _mm_setzero_ps(); |
830 | fjx1 = _mm_setzero_ps(); |
831 | fjy1 = _mm_setzero_ps(); |
832 | fjz1 = _mm_setzero_ps(); |
833 | fjx2 = _mm_setzero_ps(); |
834 | fjy2 = _mm_setzero_ps(); |
835 | fjz2 = _mm_setzero_ps(); |
836 | fjx3 = _mm_setzero_ps(); |
837 | fjy3 = _mm_setzero_ps(); |
838 | fjz3 = _mm_setzero_ps(); |
839 | |
840 | /************************** |
841 | * CALCULATE INTERACTIONS * |
842 | **************************/ |
843 | |
844 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
845 | { |
846 | |
847 | r00 = _mm_mul_ps(rsq00,rinv00); |
848 | r00 = _mm_andnot_ps(dummy_mask,r00); |
849 | |
850 | /* LENNARD-JONES DISPERSION/REPULSION */ |
851 | |
852 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
853 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
854 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
855 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
856 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
857 | |
858 | d = _mm_sub_ps(r00,rswitch); |
859 | d = _mm_max_ps(d,_mm_setzero_ps()); |
860 | d2 = _mm_mul_ps(d,d); |
861 | 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))))))); |
862 | |
863 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
864 | |
865 | /* Evaluate switch function */ |
866 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
867 | fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) ); |
868 | vvdw = _mm_mul_ps(vvdw,sw); |
869 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
870 | |
871 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
872 | vvdw = _mm_and_ps(vvdw,cutoff_mask); |
873 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
874 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
875 | |
876 | fscal = fvdw; |
877 | |
878 | fscal = _mm_and_ps(fscal,cutoff_mask); |
879 | |
880 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
881 | |
882 | /* Calculate temporary vectorial force */ |
883 | tx = _mm_mul_ps(fscal,dx00); |
884 | ty = _mm_mul_ps(fscal,dy00); |
885 | tz = _mm_mul_ps(fscal,dz00); |
886 | |
887 | /* Update vectorial force */ |
888 | fix0 = _mm_add_ps(fix0,tx); |
889 | fiy0 = _mm_add_ps(fiy0,ty); |
890 | fiz0 = _mm_add_ps(fiz0,tz); |
891 | |
892 | fjx0 = _mm_add_ps(fjx0,tx); |
893 | fjy0 = _mm_add_ps(fjy0,ty); |
894 | fjz0 = _mm_add_ps(fjz0,tz); |
895 | |
896 | } |
897 | |
898 | /************************** |
899 | * CALCULATE INTERACTIONS * |
900 | **************************/ |
901 | |
902 | if (gmx_mm_any_lt(rsq11,rcutoff2)) |
903 | { |
904 | |
905 | /* REACTION-FIELD ELECTROSTATICS */ |
906 | velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf)); |
907 | felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2)); |
908 | |
909 | cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2); |
910 | |
911 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
912 | velec = _mm_and_ps(velec,cutoff_mask); |
913 | velec = _mm_andnot_ps(dummy_mask,velec); |
914 | velecsum = _mm_add_ps(velecsum,velec); |
915 | |
916 | fscal = felec; |
917 | |
918 | fscal = _mm_and_ps(fscal,cutoff_mask); |
919 | |
920 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
921 | |
922 | /* Calculate temporary vectorial force */ |
923 | tx = _mm_mul_ps(fscal,dx11); |
924 | ty = _mm_mul_ps(fscal,dy11); |
925 | tz = _mm_mul_ps(fscal,dz11); |
926 | |
927 | /* Update vectorial force */ |
928 | fix1 = _mm_add_ps(fix1,tx); |
929 | fiy1 = _mm_add_ps(fiy1,ty); |
930 | fiz1 = _mm_add_ps(fiz1,tz); |
931 | |
932 | fjx1 = _mm_add_ps(fjx1,tx); |
933 | fjy1 = _mm_add_ps(fjy1,ty); |
934 | fjz1 = _mm_add_ps(fjz1,tz); |
935 | |
936 | } |
937 | |
938 | /************************** |
939 | * CALCULATE INTERACTIONS * |
940 | **************************/ |
941 | |
942 | if (gmx_mm_any_lt(rsq12,rcutoff2)) |
943 | { |
944 | |
945 | /* REACTION-FIELD ELECTROSTATICS */ |
946 | velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf)); |
947 | felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2)); |
948 | |
949 | cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2); |
950 | |
951 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
952 | velec = _mm_and_ps(velec,cutoff_mask); |
953 | velec = _mm_andnot_ps(dummy_mask,velec); |
954 | velecsum = _mm_add_ps(velecsum,velec); |
955 | |
956 | fscal = felec; |
957 | |
958 | fscal = _mm_and_ps(fscal,cutoff_mask); |
959 | |
960 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
961 | |
962 | /* Calculate temporary vectorial force */ |
963 | tx = _mm_mul_ps(fscal,dx12); |
964 | ty = _mm_mul_ps(fscal,dy12); |
965 | tz = _mm_mul_ps(fscal,dz12); |
966 | |
967 | /* Update vectorial force */ |
968 | fix1 = _mm_add_ps(fix1,tx); |
969 | fiy1 = _mm_add_ps(fiy1,ty); |
970 | fiz1 = _mm_add_ps(fiz1,tz); |
971 | |
972 | fjx2 = _mm_add_ps(fjx2,tx); |
973 | fjy2 = _mm_add_ps(fjy2,ty); |
974 | fjz2 = _mm_add_ps(fjz2,tz); |
975 | |
976 | } |
977 | |
978 | /************************** |
979 | * CALCULATE INTERACTIONS * |
980 | **************************/ |
981 | |
982 | if (gmx_mm_any_lt(rsq13,rcutoff2)) |
983 | { |
984 | |
985 | /* REACTION-FIELD ELECTROSTATICS */ |
986 | velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_add_ps(rinv13,_mm_mul_ps(krf,rsq13)),crf)); |
987 | felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2)); |
988 | |
989 | cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2); |
990 | |
991 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
992 | velec = _mm_and_ps(velec,cutoff_mask); |
993 | velec = _mm_andnot_ps(dummy_mask,velec); |
994 | velecsum = _mm_add_ps(velecsum,velec); |
995 | |
996 | fscal = felec; |
997 | |
998 | fscal = _mm_and_ps(fscal,cutoff_mask); |
999 | |
1000 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1001 | |
1002 | /* Calculate temporary vectorial force */ |
1003 | tx = _mm_mul_ps(fscal,dx13); |
1004 | ty = _mm_mul_ps(fscal,dy13); |
1005 | tz = _mm_mul_ps(fscal,dz13); |
1006 | |
1007 | /* Update vectorial force */ |
1008 | fix1 = _mm_add_ps(fix1,tx); |
1009 | fiy1 = _mm_add_ps(fiy1,ty); |
1010 | fiz1 = _mm_add_ps(fiz1,tz); |
1011 | |
1012 | fjx3 = _mm_add_ps(fjx3,tx); |
1013 | fjy3 = _mm_add_ps(fjy3,ty); |
1014 | fjz3 = _mm_add_ps(fjz3,tz); |
1015 | |
1016 | } |
1017 | |
1018 | /************************** |
1019 | * CALCULATE INTERACTIONS * |
1020 | **************************/ |
1021 | |
1022 | if (gmx_mm_any_lt(rsq21,rcutoff2)) |
1023 | { |
1024 | |
1025 | /* REACTION-FIELD ELECTROSTATICS */ |
1026 | velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf)); |
1027 | felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2)); |
1028 | |
1029 | cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2); |
1030 | |
1031 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1032 | velec = _mm_and_ps(velec,cutoff_mask); |
1033 | velec = _mm_andnot_ps(dummy_mask,velec); |
1034 | velecsum = _mm_add_ps(velecsum,velec); |
1035 | |
1036 | fscal = felec; |
1037 | |
1038 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1039 | |
1040 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1041 | |
1042 | /* Calculate temporary vectorial force */ |
1043 | tx = _mm_mul_ps(fscal,dx21); |
1044 | ty = _mm_mul_ps(fscal,dy21); |
1045 | tz = _mm_mul_ps(fscal,dz21); |
1046 | |
1047 | /* Update vectorial force */ |
1048 | fix2 = _mm_add_ps(fix2,tx); |
1049 | fiy2 = _mm_add_ps(fiy2,ty); |
1050 | fiz2 = _mm_add_ps(fiz2,tz); |
1051 | |
1052 | fjx1 = _mm_add_ps(fjx1,tx); |
1053 | fjy1 = _mm_add_ps(fjy1,ty); |
1054 | fjz1 = _mm_add_ps(fjz1,tz); |
1055 | |
1056 | } |
1057 | |
1058 | /************************** |
1059 | * CALCULATE INTERACTIONS * |
1060 | **************************/ |
1061 | |
1062 | if (gmx_mm_any_lt(rsq22,rcutoff2)) |
1063 | { |
1064 | |
1065 | /* REACTION-FIELD ELECTROSTATICS */ |
1066 | velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf)); |
1067 | felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2)); |
1068 | |
1069 | cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2); |
1070 | |
1071 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1072 | velec = _mm_and_ps(velec,cutoff_mask); |
1073 | velec = _mm_andnot_ps(dummy_mask,velec); |
1074 | velecsum = _mm_add_ps(velecsum,velec); |
1075 | |
1076 | fscal = felec; |
1077 | |
1078 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1079 | |
1080 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1081 | |
1082 | /* Calculate temporary vectorial force */ |
1083 | tx = _mm_mul_ps(fscal,dx22); |
1084 | ty = _mm_mul_ps(fscal,dy22); |
1085 | tz = _mm_mul_ps(fscal,dz22); |
1086 | |
1087 | /* Update vectorial force */ |
1088 | fix2 = _mm_add_ps(fix2,tx); |
1089 | fiy2 = _mm_add_ps(fiy2,ty); |
1090 | fiz2 = _mm_add_ps(fiz2,tz); |
1091 | |
1092 | fjx2 = _mm_add_ps(fjx2,tx); |
1093 | fjy2 = _mm_add_ps(fjy2,ty); |
1094 | fjz2 = _mm_add_ps(fjz2,tz); |
1095 | |
1096 | } |
1097 | |
1098 | /************************** |
1099 | * CALCULATE INTERACTIONS * |
1100 | **************************/ |
1101 | |
1102 | if (gmx_mm_any_lt(rsq23,rcutoff2)) |
1103 | { |
1104 | |
1105 | /* REACTION-FIELD ELECTROSTATICS */ |
1106 | velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_add_ps(rinv23,_mm_mul_ps(krf,rsq23)),crf)); |
1107 | felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2)); |
1108 | |
1109 | cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2); |
1110 | |
1111 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1112 | velec = _mm_and_ps(velec,cutoff_mask); |
1113 | velec = _mm_andnot_ps(dummy_mask,velec); |
1114 | velecsum = _mm_add_ps(velecsum,velec); |
1115 | |
1116 | fscal = felec; |
1117 | |
1118 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1119 | |
1120 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1121 | |
1122 | /* Calculate temporary vectorial force */ |
1123 | tx = _mm_mul_ps(fscal,dx23); |
1124 | ty = _mm_mul_ps(fscal,dy23); |
1125 | tz = _mm_mul_ps(fscal,dz23); |
1126 | |
1127 | /* Update vectorial force */ |
1128 | fix2 = _mm_add_ps(fix2,tx); |
1129 | fiy2 = _mm_add_ps(fiy2,ty); |
1130 | fiz2 = _mm_add_ps(fiz2,tz); |
1131 | |
1132 | fjx3 = _mm_add_ps(fjx3,tx); |
1133 | fjy3 = _mm_add_ps(fjy3,ty); |
1134 | fjz3 = _mm_add_ps(fjz3,tz); |
1135 | |
1136 | } |
1137 | |
1138 | /************************** |
1139 | * CALCULATE INTERACTIONS * |
1140 | **************************/ |
1141 | |
1142 | if (gmx_mm_any_lt(rsq31,rcutoff2)) |
1143 | { |
1144 | |
1145 | /* REACTION-FIELD ELECTROSTATICS */ |
1146 | velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_add_ps(rinv31,_mm_mul_ps(krf,rsq31)),crf)); |
1147 | felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2)); |
1148 | |
1149 | cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2); |
1150 | |
1151 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1152 | velec = _mm_and_ps(velec,cutoff_mask); |
1153 | velec = _mm_andnot_ps(dummy_mask,velec); |
1154 | velecsum = _mm_add_ps(velecsum,velec); |
1155 | |
1156 | fscal = felec; |
1157 | |
1158 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1159 | |
1160 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1161 | |
1162 | /* Calculate temporary vectorial force */ |
1163 | tx = _mm_mul_ps(fscal,dx31); |
1164 | ty = _mm_mul_ps(fscal,dy31); |
1165 | tz = _mm_mul_ps(fscal,dz31); |
1166 | |
1167 | /* Update vectorial force */ |
1168 | fix3 = _mm_add_ps(fix3,tx); |
1169 | fiy3 = _mm_add_ps(fiy3,ty); |
1170 | fiz3 = _mm_add_ps(fiz3,tz); |
1171 | |
1172 | fjx1 = _mm_add_ps(fjx1,tx); |
1173 | fjy1 = _mm_add_ps(fjy1,ty); |
1174 | fjz1 = _mm_add_ps(fjz1,tz); |
1175 | |
1176 | } |
1177 | |
1178 | /************************** |
1179 | * CALCULATE INTERACTIONS * |
1180 | **************************/ |
1181 | |
1182 | if (gmx_mm_any_lt(rsq32,rcutoff2)) |
1183 | { |
1184 | |
1185 | /* REACTION-FIELD ELECTROSTATICS */ |
1186 | velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_add_ps(rinv32,_mm_mul_ps(krf,rsq32)),crf)); |
1187 | felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2)); |
1188 | |
1189 | cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2); |
1190 | |
1191 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1192 | velec = _mm_and_ps(velec,cutoff_mask); |
1193 | velec = _mm_andnot_ps(dummy_mask,velec); |
1194 | velecsum = _mm_add_ps(velecsum,velec); |
1195 | |
1196 | fscal = felec; |
1197 | |
1198 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1199 | |
1200 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1201 | |
1202 | /* Calculate temporary vectorial force */ |
1203 | tx = _mm_mul_ps(fscal,dx32); |
1204 | ty = _mm_mul_ps(fscal,dy32); |
1205 | tz = _mm_mul_ps(fscal,dz32); |
1206 | |
1207 | /* Update vectorial force */ |
1208 | fix3 = _mm_add_ps(fix3,tx); |
1209 | fiy3 = _mm_add_ps(fiy3,ty); |
1210 | fiz3 = _mm_add_ps(fiz3,tz); |
1211 | |
1212 | fjx2 = _mm_add_ps(fjx2,tx); |
1213 | fjy2 = _mm_add_ps(fjy2,ty); |
1214 | fjz2 = _mm_add_ps(fjz2,tz); |
1215 | |
1216 | } |
1217 | |
1218 | /************************** |
1219 | * CALCULATE INTERACTIONS * |
1220 | **************************/ |
1221 | |
1222 | if (gmx_mm_any_lt(rsq33,rcutoff2)) |
1223 | { |
1224 | |
1225 | /* REACTION-FIELD ELECTROSTATICS */ |
1226 | velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_add_ps(rinv33,_mm_mul_ps(krf,rsq33)),crf)); |
1227 | felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2)); |
1228 | |
1229 | cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2); |
1230 | |
1231 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1232 | velec = _mm_and_ps(velec,cutoff_mask); |
1233 | velec = _mm_andnot_ps(dummy_mask,velec); |
1234 | velecsum = _mm_add_ps(velecsum,velec); |
1235 | |
1236 | fscal = felec; |
1237 | |
1238 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1239 | |
1240 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1241 | |
1242 | /* Calculate temporary vectorial force */ |
1243 | tx = _mm_mul_ps(fscal,dx33); |
1244 | ty = _mm_mul_ps(fscal,dy33); |
1245 | tz = _mm_mul_ps(fscal,dz33); |
1246 | |
1247 | /* Update vectorial force */ |
1248 | fix3 = _mm_add_ps(fix3,tx); |
1249 | fiy3 = _mm_add_ps(fiy3,ty); |
1250 | fiz3 = _mm_add_ps(fiz3,tz); |
1251 | |
1252 | fjx3 = _mm_add_ps(fjx3,tx); |
1253 | fjy3 = _mm_add_ps(fjy3,ty); |
1254 | fjz3 = _mm_add_ps(fjz3,tz); |
1255 | |
1256 | } |
1257 | |
1258 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
1259 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
1260 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
1261 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
1262 | |
1263 | gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
1264 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1, |
1265 | fjx2,fjy2,fjz2,fjx3,fjy3,fjz3); |
1266 | |
1267 | /* Inner loop uses 387 flops */ |
1268 | } |
1269 | |
1270 | /* End of innermost loop */ |
1271 | |
1272 | gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3, |
1273 | f+i_coord_offset,fshift+i_shift_offset); |
1274 | |
1275 | ggid = gid[iidx]; |
1276 | /* Update potential energies */ |
1277 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
1278 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
1279 | |
1280 | /* Increment number of inner iterations */ |
1281 | inneriter += j_index_end - j_index_start; |
1282 | |
1283 | /* Outer loop uses 26 flops */ |
1284 | } |
1285 | |
1286 | /* Increment number of outer iterations */ |
1287 | outeriter += nri; |
1288 | |
1289 | /* Update outer/inner flops */ |
1290 | |
1291 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*387)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4W4_VF] += outeriter*26 + inneriter*387; |
1292 | } |
1293 | /* |
1294 | * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_F_sse4_1_single |
1295 | * Electrostatics interaction: ReactionField |
1296 | * VdW interaction: LennardJones |
1297 | * Geometry: Water4-Water4 |
1298 | * Calculate force/pot: Force |
1299 | */ |
1300 | void |
1301 | nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_F_sse4_1_single |
1302 | (t_nblist * gmx_restrict nlist, |
1303 | rvec * gmx_restrict xx, |
1304 | rvec * gmx_restrict ff, |
1305 | t_forcerec * gmx_restrict fr, |
1306 | t_mdatoms * gmx_restrict mdatoms, |
1307 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
1308 | t_nrnb * gmx_restrict nrnb) |
1309 | { |
1310 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
1311 | * just 0 for non-waters. |
1312 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
1313 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
1314 | */ |
1315 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
1316 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
1317 | int jnrA,jnrB,jnrC,jnrD; |
1318 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
1319 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
1320 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
1321 | real rcutoff_scalar; |
1322 | real *shiftvec,*fshift,*x,*f; |
1323 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
1324 | real scratch[4*DIM3]; |
1325 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
1326 | int vdwioffset0; |
1327 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
1328 | int vdwioffset1; |
1329 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
1330 | int vdwioffset2; |
1331 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
1332 | int vdwioffset3; |
1333 | __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
1334 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
1335 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
1336 | int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D; |
1337 | __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
1338 | int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D; |
1339 | __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
1340 | int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D; |
1341 | __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3; |
1342 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
1343 | __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11; |
1344 | __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12; |
1345 | __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13; |
1346 | __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21; |
1347 | __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22; |
1348 | __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23; |
1349 | __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31; |
1350 | __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32; |
1351 | __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33; |
1352 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
1353 | real *charge; |
1354 | int nvdwtype; |
1355 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
1356 | int *vdwtype; |
1357 | real *vdwparam; |
1358 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
1359 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
1360 | __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw; |
1361 | real rswitch_scalar,d_scalar; |
1362 | __m128 dummy_mask,cutoff_mask; |
1363 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
Value stored to 'signbit' during its initialization is never read | |
1364 | __m128 one = _mm_set1_ps(1.0); |
1365 | __m128 two = _mm_set1_ps(2.0); |
1366 | x = xx[0]; |
1367 | f = ff[0]; |
1368 | |
1369 | nri = nlist->nri; |
1370 | iinr = nlist->iinr; |
1371 | jindex = nlist->jindex; |
1372 | jjnr = nlist->jjnr; |
1373 | shiftidx = nlist->shift; |
1374 | gid = nlist->gid; |
1375 | shiftvec = fr->shift_vec[0]; |
1376 | fshift = fr->fshift[0]; |
1377 | facel = _mm_set1_ps(fr->epsfac); |
1378 | charge = mdatoms->chargeA; |
1379 | krf = _mm_set1_ps(fr->ic->k_rf); |
1380 | krf2 = _mm_set1_ps(fr->ic->k_rf*2.0); |
1381 | crf = _mm_set1_ps(fr->ic->c_rf); |
1382 | nvdwtype = fr->ntype; |
1383 | vdwparam = fr->nbfp; |
1384 | vdwtype = mdatoms->typeA; |
1385 | |
1386 | /* Setup water-specific parameters */ |
1387 | inr = nlist->iinr[0]; |
1388 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
1389 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
1390 | iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3])); |
1391 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
1392 | |
1393 | jq1 = _mm_set1_ps(charge[inr+1]); |
1394 | jq2 = _mm_set1_ps(charge[inr+2]); |
1395 | jq3 = _mm_set1_ps(charge[inr+3]); |
1396 | vdwjidx0A = 2*vdwtype[inr+0]; |
1397 | c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]); |
1398 | c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]); |
1399 | qq11 = _mm_mul_ps(iq1,jq1); |
1400 | qq12 = _mm_mul_ps(iq1,jq2); |
1401 | qq13 = _mm_mul_ps(iq1,jq3); |
1402 | qq21 = _mm_mul_ps(iq2,jq1); |
1403 | qq22 = _mm_mul_ps(iq2,jq2); |
1404 | qq23 = _mm_mul_ps(iq2,jq3); |
1405 | qq31 = _mm_mul_ps(iq3,jq1); |
1406 | qq32 = _mm_mul_ps(iq3,jq2); |
1407 | qq33 = _mm_mul_ps(iq3,jq3); |
1408 | |
1409 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
1410 | rcutoff_scalar = fr->rcoulomb; |
1411 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
1412 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
1413 | |
1414 | rswitch_scalar = fr->rvdw_switch; |
1415 | rswitch = _mm_set1_ps(rswitch_scalar); |
1416 | /* Setup switch parameters */ |
1417 | d_scalar = rcutoff_scalar-rswitch_scalar; |
1418 | d = _mm_set1_ps(d_scalar); |
1419 | swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar)); |
1420 | swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar)); |
1421 | swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar)); |
1422 | swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar)); |
1423 | swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar)); |
1424 | swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar)); |
1425 | |
1426 | /* Avoid stupid compiler warnings */ |
1427 | jnrA = jnrB = jnrC = jnrD = 0; |
1428 | j_coord_offsetA = 0; |
1429 | j_coord_offsetB = 0; |
1430 | j_coord_offsetC = 0; |
1431 | j_coord_offsetD = 0; |
1432 | |
1433 | outeriter = 0; |
1434 | inneriter = 0; |
1435 | |
1436 | for(iidx=0;iidx<4*DIM3;iidx++) |
1437 | { |
1438 | scratch[iidx] = 0.0; |
1439 | } |
1440 | |
1441 | /* Start outer loop over neighborlists */ |
1442 | for(iidx=0; iidx<nri; iidx++) |
1443 | { |
1444 | /* Load shift vector for this list */ |
1445 | i_shift_offset = DIM3*shiftidx[iidx]; |
1446 | |
1447 | /* Load limits for loop over neighbors */ |
1448 | j_index_start = jindex[iidx]; |
1449 | j_index_end = jindex[iidx+1]; |
1450 | |
1451 | /* Get outer coordinate index */ |
1452 | inr = iinr[iidx]; |
1453 | i_coord_offset = DIM3*inr; |
1454 | |
1455 | /* Load i particle coords and add shift vector */ |
1456 | gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
1457 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3); |
1458 | |
1459 | fix0 = _mm_setzero_ps(); |
1460 | fiy0 = _mm_setzero_ps(); |
1461 | fiz0 = _mm_setzero_ps(); |
1462 | fix1 = _mm_setzero_ps(); |
1463 | fiy1 = _mm_setzero_ps(); |
1464 | fiz1 = _mm_setzero_ps(); |
1465 | fix2 = _mm_setzero_ps(); |
1466 | fiy2 = _mm_setzero_ps(); |
1467 | fiz2 = _mm_setzero_ps(); |
1468 | fix3 = _mm_setzero_ps(); |
1469 | fiy3 = _mm_setzero_ps(); |
1470 | fiz3 = _mm_setzero_ps(); |
1471 | |
1472 | /* Start inner kernel loop */ |
1473 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
1474 | { |
1475 | |
1476 | /* Get j neighbor index, and coordinate index */ |
1477 | jnrA = jjnr[jidx]; |
1478 | jnrB = jjnr[jidx+1]; |
1479 | jnrC = jjnr[jidx+2]; |
1480 | jnrD = jjnr[jidx+3]; |
1481 | j_coord_offsetA = DIM3*jnrA; |
1482 | j_coord_offsetB = DIM3*jnrB; |
1483 | j_coord_offsetC = DIM3*jnrC; |
1484 | j_coord_offsetD = DIM3*jnrD; |
1485 | |
1486 | /* load j atom coordinates */ |
1487 | gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
1488 | x+j_coord_offsetC,x+j_coord_offsetD, |
1489 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2, |
1490 | &jy2,&jz2,&jx3,&jy3,&jz3); |
1491 | |
1492 | /* Calculate displacement vector */ |
1493 | dx00 = _mm_sub_ps(ix0,jx0); |
1494 | dy00 = _mm_sub_ps(iy0,jy0); |
1495 | dz00 = _mm_sub_ps(iz0,jz0); |
1496 | dx11 = _mm_sub_ps(ix1,jx1); |
1497 | dy11 = _mm_sub_ps(iy1,jy1); |
1498 | dz11 = _mm_sub_ps(iz1,jz1); |
1499 | dx12 = _mm_sub_ps(ix1,jx2); |
1500 | dy12 = _mm_sub_ps(iy1,jy2); |
1501 | dz12 = _mm_sub_ps(iz1,jz2); |
1502 | dx13 = _mm_sub_ps(ix1,jx3); |
1503 | dy13 = _mm_sub_ps(iy1,jy3); |
1504 | dz13 = _mm_sub_ps(iz1,jz3); |
1505 | dx21 = _mm_sub_ps(ix2,jx1); |
1506 | dy21 = _mm_sub_ps(iy2,jy1); |
1507 | dz21 = _mm_sub_ps(iz2,jz1); |
1508 | dx22 = _mm_sub_ps(ix2,jx2); |
1509 | dy22 = _mm_sub_ps(iy2,jy2); |
1510 | dz22 = _mm_sub_ps(iz2,jz2); |
1511 | dx23 = _mm_sub_ps(ix2,jx3); |
1512 | dy23 = _mm_sub_ps(iy2,jy3); |
1513 | dz23 = _mm_sub_ps(iz2,jz3); |
1514 | dx31 = _mm_sub_ps(ix3,jx1); |
1515 | dy31 = _mm_sub_ps(iy3,jy1); |
1516 | dz31 = _mm_sub_ps(iz3,jz1); |
1517 | dx32 = _mm_sub_ps(ix3,jx2); |
1518 | dy32 = _mm_sub_ps(iy3,jy2); |
1519 | dz32 = _mm_sub_ps(iz3,jz2); |
1520 | dx33 = _mm_sub_ps(ix3,jx3); |
1521 | dy33 = _mm_sub_ps(iy3,jy3); |
1522 | dz33 = _mm_sub_ps(iz3,jz3); |
1523 | |
1524 | /* Calculate squared distance and things based on it */ |
1525 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
1526 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
1527 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
1528 | rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13); |
1529 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
1530 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
1531 | rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23); |
1532 | rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31); |
1533 | rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32); |
1534 | rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33); |
1535 | |
1536 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
1537 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
1538 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
1539 | rinv13 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq13); |
1540 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
1541 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
1542 | rinv23 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq23); |
1543 | rinv31 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq31); |
1544 | rinv32 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq32); |
1545 | rinv33 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq33); |
1546 | |
1547 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
1548 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
1549 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
1550 | rinvsq13 = _mm_mul_ps(rinv13,rinv13); |
1551 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
1552 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
1553 | rinvsq23 = _mm_mul_ps(rinv23,rinv23); |
1554 | rinvsq31 = _mm_mul_ps(rinv31,rinv31); |
1555 | rinvsq32 = _mm_mul_ps(rinv32,rinv32); |
1556 | rinvsq33 = _mm_mul_ps(rinv33,rinv33); |
1557 | |
1558 | fjx0 = _mm_setzero_ps(); |
1559 | fjy0 = _mm_setzero_ps(); |
1560 | fjz0 = _mm_setzero_ps(); |
1561 | fjx1 = _mm_setzero_ps(); |
1562 | fjy1 = _mm_setzero_ps(); |
1563 | fjz1 = _mm_setzero_ps(); |
1564 | fjx2 = _mm_setzero_ps(); |
1565 | fjy2 = _mm_setzero_ps(); |
1566 | fjz2 = _mm_setzero_ps(); |
1567 | fjx3 = _mm_setzero_ps(); |
1568 | fjy3 = _mm_setzero_ps(); |
1569 | fjz3 = _mm_setzero_ps(); |
1570 | |
1571 | /************************** |
1572 | * CALCULATE INTERACTIONS * |
1573 | **************************/ |
1574 | |
1575 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
1576 | { |
1577 | |
1578 | r00 = _mm_mul_ps(rsq00,rinv00); |
1579 | |
1580 | /* LENNARD-JONES DISPERSION/REPULSION */ |
1581 | |
1582 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
1583 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
1584 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
1585 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
1586 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
1587 | |
1588 | d = _mm_sub_ps(r00,rswitch); |
1589 | d = _mm_max_ps(d,_mm_setzero_ps()); |
1590 | d2 = _mm_mul_ps(d,d); |
1591 | 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))))))); |
1592 | |
1593 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
1594 | |
1595 | /* Evaluate switch function */ |
1596 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
1597 | fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) ); |
1598 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
1599 | |
1600 | fscal = fvdw; |
1601 | |
1602 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1603 | |
1604 | /* Calculate temporary vectorial force */ |
1605 | tx = _mm_mul_ps(fscal,dx00); |
1606 | ty = _mm_mul_ps(fscal,dy00); |
1607 | tz = _mm_mul_ps(fscal,dz00); |
1608 | |
1609 | /* Update vectorial force */ |
1610 | fix0 = _mm_add_ps(fix0,tx); |
1611 | fiy0 = _mm_add_ps(fiy0,ty); |
1612 | fiz0 = _mm_add_ps(fiz0,tz); |
1613 | |
1614 | fjx0 = _mm_add_ps(fjx0,tx); |
1615 | fjy0 = _mm_add_ps(fjy0,ty); |
1616 | fjz0 = _mm_add_ps(fjz0,tz); |
1617 | |
1618 | } |
1619 | |
1620 | /************************** |
1621 | * CALCULATE INTERACTIONS * |
1622 | **************************/ |
1623 | |
1624 | if (gmx_mm_any_lt(rsq11,rcutoff2)) |
1625 | { |
1626 | |
1627 | /* REACTION-FIELD ELECTROSTATICS */ |
1628 | felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2)); |
1629 | |
1630 | cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2); |
1631 | |
1632 | fscal = felec; |
1633 | |
1634 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1635 | |
1636 | /* Calculate temporary vectorial force */ |
1637 | tx = _mm_mul_ps(fscal,dx11); |
1638 | ty = _mm_mul_ps(fscal,dy11); |
1639 | tz = _mm_mul_ps(fscal,dz11); |
1640 | |
1641 | /* Update vectorial force */ |
1642 | fix1 = _mm_add_ps(fix1,tx); |
1643 | fiy1 = _mm_add_ps(fiy1,ty); |
1644 | fiz1 = _mm_add_ps(fiz1,tz); |
1645 | |
1646 | fjx1 = _mm_add_ps(fjx1,tx); |
1647 | fjy1 = _mm_add_ps(fjy1,ty); |
1648 | fjz1 = _mm_add_ps(fjz1,tz); |
1649 | |
1650 | } |
1651 | |
1652 | /************************** |
1653 | * CALCULATE INTERACTIONS * |
1654 | **************************/ |
1655 | |
1656 | if (gmx_mm_any_lt(rsq12,rcutoff2)) |
1657 | { |
1658 | |
1659 | /* REACTION-FIELD ELECTROSTATICS */ |
1660 | felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2)); |
1661 | |
1662 | cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2); |
1663 | |
1664 | fscal = felec; |
1665 | |
1666 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1667 | |
1668 | /* Calculate temporary vectorial force */ |
1669 | tx = _mm_mul_ps(fscal,dx12); |
1670 | ty = _mm_mul_ps(fscal,dy12); |
1671 | tz = _mm_mul_ps(fscal,dz12); |
1672 | |
1673 | /* Update vectorial force */ |
1674 | fix1 = _mm_add_ps(fix1,tx); |
1675 | fiy1 = _mm_add_ps(fiy1,ty); |
1676 | fiz1 = _mm_add_ps(fiz1,tz); |
1677 | |
1678 | fjx2 = _mm_add_ps(fjx2,tx); |
1679 | fjy2 = _mm_add_ps(fjy2,ty); |
1680 | fjz2 = _mm_add_ps(fjz2,tz); |
1681 | |
1682 | } |
1683 | |
1684 | /************************** |
1685 | * CALCULATE INTERACTIONS * |
1686 | **************************/ |
1687 | |
1688 | if (gmx_mm_any_lt(rsq13,rcutoff2)) |
1689 | { |
1690 | |
1691 | /* REACTION-FIELD ELECTROSTATICS */ |
1692 | felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2)); |
1693 | |
1694 | cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2); |
1695 | |
1696 | fscal = felec; |
1697 | |
1698 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1699 | |
1700 | /* Calculate temporary vectorial force */ |
1701 | tx = _mm_mul_ps(fscal,dx13); |
1702 | ty = _mm_mul_ps(fscal,dy13); |
1703 | tz = _mm_mul_ps(fscal,dz13); |
1704 | |
1705 | /* Update vectorial force */ |
1706 | fix1 = _mm_add_ps(fix1,tx); |
1707 | fiy1 = _mm_add_ps(fiy1,ty); |
1708 | fiz1 = _mm_add_ps(fiz1,tz); |
1709 | |
1710 | fjx3 = _mm_add_ps(fjx3,tx); |
1711 | fjy3 = _mm_add_ps(fjy3,ty); |
1712 | fjz3 = _mm_add_ps(fjz3,tz); |
1713 | |
1714 | } |
1715 | |
1716 | /************************** |
1717 | * CALCULATE INTERACTIONS * |
1718 | **************************/ |
1719 | |
1720 | if (gmx_mm_any_lt(rsq21,rcutoff2)) |
1721 | { |
1722 | |
1723 | /* REACTION-FIELD ELECTROSTATICS */ |
1724 | felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2)); |
1725 | |
1726 | cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2); |
1727 | |
1728 | fscal = felec; |
1729 | |
1730 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1731 | |
1732 | /* Calculate temporary vectorial force */ |
1733 | tx = _mm_mul_ps(fscal,dx21); |
1734 | ty = _mm_mul_ps(fscal,dy21); |
1735 | tz = _mm_mul_ps(fscal,dz21); |
1736 | |
1737 | /* Update vectorial force */ |
1738 | fix2 = _mm_add_ps(fix2,tx); |
1739 | fiy2 = _mm_add_ps(fiy2,ty); |
1740 | fiz2 = _mm_add_ps(fiz2,tz); |
1741 | |
1742 | fjx1 = _mm_add_ps(fjx1,tx); |
1743 | fjy1 = _mm_add_ps(fjy1,ty); |
1744 | fjz1 = _mm_add_ps(fjz1,tz); |
1745 | |
1746 | } |
1747 | |
1748 | /************************** |
1749 | * CALCULATE INTERACTIONS * |
1750 | **************************/ |
1751 | |
1752 | if (gmx_mm_any_lt(rsq22,rcutoff2)) |
1753 | { |
1754 | |
1755 | /* REACTION-FIELD ELECTROSTATICS */ |
1756 | felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2)); |
1757 | |
1758 | cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2); |
1759 | |
1760 | fscal = felec; |
1761 | |
1762 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1763 | |
1764 | /* Calculate temporary vectorial force */ |
1765 | tx = _mm_mul_ps(fscal,dx22); |
1766 | ty = _mm_mul_ps(fscal,dy22); |
1767 | tz = _mm_mul_ps(fscal,dz22); |
1768 | |
1769 | /* Update vectorial force */ |
1770 | fix2 = _mm_add_ps(fix2,tx); |
1771 | fiy2 = _mm_add_ps(fiy2,ty); |
1772 | fiz2 = _mm_add_ps(fiz2,tz); |
1773 | |
1774 | fjx2 = _mm_add_ps(fjx2,tx); |
1775 | fjy2 = _mm_add_ps(fjy2,ty); |
1776 | fjz2 = _mm_add_ps(fjz2,tz); |
1777 | |
1778 | } |
1779 | |
1780 | /************************** |
1781 | * CALCULATE INTERACTIONS * |
1782 | **************************/ |
1783 | |
1784 | if (gmx_mm_any_lt(rsq23,rcutoff2)) |
1785 | { |
1786 | |
1787 | /* REACTION-FIELD ELECTROSTATICS */ |
1788 | felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2)); |
1789 | |
1790 | cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2); |
1791 | |
1792 | fscal = felec; |
1793 | |
1794 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1795 | |
1796 | /* Calculate temporary vectorial force */ |
1797 | tx = _mm_mul_ps(fscal,dx23); |
1798 | ty = _mm_mul_ps(fscal,dy23); |
1799 | tz = _mm_mul_ps(fscal,dz23); |
1800 | |
1801 | /* Update vectorial force */ |
1802 | fix2 = _mm_add_ps(fix2,tx); |
1803 | fiy2 = _mm_add_ps(fiy2,ty); |
1804 | fiz2 = _mm_add_ps(fiz2,tz); |
1805 | |
1806 | fjx3 = _mm_add_ps(fjx3,tx); |
1807 | fjy3 = _mm_add_ps(fjy3,ty); |
1808 | fjz3 = _mm_add_ps(fjz3,tz); |
1809 | |
1810 | } |
1811 | |
1812 | /************************** |
1813 | * CALCULATE INTERACTIONS * |
1814 | **************************/ |
1815 | |
1816 | if (gmx_mm_any_lt(rsq31,rcutoff2)) |
1817 | { |
1818 | |
1819 | /* REACTION-FIELD ELECTROSTATICS */ |
1820 | felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2)); |
1821 | |
1822 | cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2); |
1823 | |
1824 | fscal = felec; |
1825 | |
1826 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1827 | |
1828 | /* Calculate temporary vectorial force */ |
1829 | tx = _mm_mul_ps(fscal,dx31); |
1830 | ty = _mm_mul_ps(fscal,dy31); |
1831 | tz = _mm_mul_ps(fscal,dz31); |
1832 | |
1833 | /* Update vectorial force */ |
1834 | fix3 = _mm_add_ps(fix3,tx); |
1835 | fiy3 = _mm_add_ps(fiy3,ty); |
1836 | fiz3 = _mm_add_ps(fiz3,tz); |
1837 | |
1838 | fjx1 = _mm_add_ps(fjx1,tx); |
1839 | fjy1 = _mm_add_ps(fjy1,ty); |
1840 | fjz1 = _mm_add_ps(fjz1,tz); |
1841 | |
1842 | } |
1843 | |
1844 | /************************** |
1845 | * CALCULATE INTERACTIONS * |
1846 | **************************/ |
1847 | |
1848 | if (gmx_mm_any_lt(rsq32,rcutoff2)) |
1849 | { |
1850 | |
1851 | /* REACTION-FIELD ELECTROSTATICS */ |
1852 | felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2)); |
1853 | |
1854 | cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2); |
1855 | |
1856 | fscal = felec; |
1857 | |
1858 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1859 | |
1860 | /* Calculate temporary vectorial force */ |
1861 | tx = _mm_mul_ps(fscal,dx32); |
1862 | ty = _mm_mul_ps(fscal,dy32); |
1863 | tz = _mm_mul_ps(fscal,dz32); |
1864 | |
1865 | /* Update vectorial force */ |
1866 | fix3 = _mm_add_ps(fix3,tx); |
1867 | fiy3 = _mm_add_ps(fiy3,ty); |
1868 | fiz3 = _mm_add_ps(fiz3,tz); |
1869 | |
1870 | fjx2 = _mm_add_ps(fjx2,tx); |
1871 | fjy2 = _mm_add_ps(fjy2,ty); |
1872 | fjz2 = _mm_add_ps(fjz2,tz); |
1873 | |
1874 | } |
1875 | |
1876 | /************************** |
1877 | * CALCULATE INTERACTIONS * |
1878 | **************************/ |
1879 | |
1880 | if (gmx_mm_any_lt(rsq33,rcutoff2)) |
1881 | { |
1882 | |
1883 | /* REACTION-FIELD ELECTROSTATICS */ |
1884 | felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2)); |
1885 | |
1886 | cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2); |
1887 | |
1888 | fscal = felec; |
1889 | |
1890 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1891 | |
1892 | /* Calculate temporary vectorial force */ |
1893 | tx = _mm_mul_ps(fscal,dx33); |
1894 | ty = _mm_mul_ps(fscal,dy33); |
1895 | tz = _mm_mul_ps(fscal,dz33); |
1896 | |
1897 | /* Update vectorial force */ |
1898 | fix3 = _mm_add_ps(fix3,tx); |
1899 | fiy3 = _mm_add_ps(fiy3,ty); |
1900 | fiz3 = _mm_add_ps(fiz3,tz); |
1901 | |
1902 | fjx3 = _mm_add_ps(fjx3,tx); |
1903 | fjy3 = _mm_add_ps(fjy3,ty); |
1904 | fjz3 = _mm_add_ps(fjz3,tz); |
1905 | |
1906 | } |
1907 | |
1908 | fjptrA = f+j_coord_offsetA; |
1909 | fjptrB = f+j_coord_offsetB; |
1910 | fjptrC = f+j_coord_offsetC; |
1911 | fjptrD = f+j_coord_offsetD; |
1912 | |
1913 | gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
1914 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1, |
1915 | fjx2,fjy2,fjz2,fjx3,fjy3,fjz3); |
1916 | |
1917 | /* Inner loop uses 329 flops */ |
1918 | } |
1919 | |
1920 | if(jidx<j_index_end) |
1921 | { |
1922 | |
1923 | /* Get j neighbor index, and coordinate index */ |
1924 | jnrlistA = jjnr[jidx]; |
1925 | jnrlistB = jjnr[jidx+1]; |
1926 | jnrlistC = jjnr[jidx+2]; |
1927 | jnrlistD = jjnr[jidx+3]; |
1928 | /* Sign of each element will be negative for non-real atoms. |
1929 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
1930 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
1931 | */ |
1932 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
1933 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
1934 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
1935 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
1936 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
1937 | j_coord_offsetA = DIM3*jnrA; |
1938 | j_coord_offsetB = DIM3*jnrB; |
1939 | j_coord_offsetC = DIM3*jnrC; |
1940 | j_coord_offsetD = DIM3*jnrD; |
1941 | |
1942 | /* load j atom coordinates */ |
1943 | gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
1944 | x+j_coord_offsetC,x+j_coord_offsetD, |
1945 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2, |
1946 | &jy2,&jz2,&jx3,&jy3,&jz3); |
1947 | |
1948 | /* Calculate displacement vector */ |
1949 | dx00 = _mm_sub_ps(ix0,jx0); |
1950 | dy00 = _mm_sub_ps(iy0,jy0); |
1951 | dz00 = _mm_sub_ps(iz0,jz0); |
1952 | dx11 = _mm_sub_ps(ix1,jx1); |
1953 | dy11 = _mm_sub_ps(iy1,jy1); |
1954 | dz11 = _mm_sub_ps(iz1,jz1); |
1955 | dx12 = _mm_sub_ps(ix1,jx2); |
1956 | dy12 = _mm_sub_ps(iy1,jy2); |
1957 | dz12 = _mm_sub_ps(iz1,jz2); |
1958 | dx13 = _mm_sub_ps(ix1,jx3); |
1959 | dy13 = _mm_sub_ps(iy1,jy3); |
1960 | dz13 = _mm_sub_ps(iz1,jz3); |
1961 | dx21 = _mm_sub_ps(ix2,jx1); |
1962 | dy21 = _mm_sub_ps(iy2,jy1); |
1963 | dz21 = _mm_sub_ps(iz2,jz1); |
1964 | dx22 = _mm_sub_ps(ix2,jx2); |
1965 | dy22 = _mm_sub_ps(iy2,jy2); |
1966 | dz22 = _mm_sub_ps(iz2,jz2); |
1967 | dx23 = _mm_sub_ps(ix2,jx3); |
1968 | dy23 = _mm_sub_ps(iy2,jy3); |
1969 | dz23 = _mm_sub_ps(iz2,jz3); |
1970 | dx31 = _mm_sub_ps(ix3,jx1); |
1971 | dy31 = _mm_sub_ps(iy3,jy1); |
1972 | dz31 = _mm_sub_ps(iz3,jz1); |
1973 | dx32 = _mm_sub_ps(ix3,jx2); |
1974 | dy32 = _mm_sub_ps(iy3,jy2); |
1975 | dz32 = _mm_sub_ps(iz3,jz2); |
1976 | dx33 = _mm_sub_ps(ix3,jx3); |
1977 | dy33 = _mm_sub_ps(iy3,jy3); |
1978 | dz33 = _mm_sub_ps(iz3,jz3); |
1979 | |
1980 | /* Calculate squared distance and things based on it */ |
1981 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
1982 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
1983 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
1984 | rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13); |
1985 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
1986 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
1987 | rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23); |
1988 | rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31); |
1989 | rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32); |
1990 | rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33); |
1991 | |
1992 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
1993 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
1994 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
1995 | rinv13 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq13); |
1996 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
1997 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
1998 | rinv23 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq23); |
1999 | rinv31 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq31); |
2000 | rinv32 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq32); |
2001 | rinv33 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq33); |
2002 | |
2003 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
2004 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
2005 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
2006 | rinvsq13 = _mm_mul_ps(rinv13,rinv13); |
2007 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
2008 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
2009 | rinvsq23 = _mm_mul_ps(rinv23,rinv23); |
2010 | rinvsq31 = _mm_mul_ps(rinv31,rinv31); |
2011 | rinvsq32 = _mm_mul_ps(rinv32,rinv32); |
2012 | rinvsq33 = _mm_mul_ps(rinv33,rinv33); |
2013 | |
2014 | fjx0 = _mm_setzero_ps(); |
2015 | fjy0 = _mm_setzero_ps(); |
2016 | fjz0 = _mm_setzero_ps(); |
2017 | fjx1 = _mm_setzero_ps(); |
2018 | fjy1 = _mm_setzero_ps(); |
2019 | fjz1 = _mm_setzero_ps(); |
2020 | fjx2 = _mm_setzero_ps(); |
2021 | fjy2 = _mm_setzero_ps(); |
2022 | fjz2 = _mm_setzero_ps(); |
2023 | fjx3 = _mm_setzero_ps(); |
2024 | fjy3 = _mm_setzero_ps(); |
2025 | fjz3 = _mm_setzero_ps(); |
2026 | |
2027 | /************************** |
2028 | * CALCULATE INTERACTIONS * |
2029 | **************************/ |
2030 | |
2031 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
2032 | { |
2033 | |
2034 | r00 = _mm_mul_ps(rsq00,rinv00); |
2035 | r00 = _mm_andnot_ps(dummy_mask,r00); |
2036 | |
2037 | /* LENNARD-JONES DISPERSION/REPULSION */ |
2038 | |
2039 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
2040 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
2041 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
2042 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
2043 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
2044 | |
2045 | d = _mm_sub_ps(r00,rswitch); |
2046 | d = _mm_max_ps(d,_mm_setzero_ps()); |
2047 | d2 = _mm_mul_ps(d,d); |
2048 | 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))))))); |
2049 | |
2050 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
2051 | |
2052 | /* Evaluate switch function */ |
2053 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
2054 | fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) ); |
2055 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
2056 | |
2057 | fscal = fvdw; |
2058 | |
2059 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2060 | |
2061 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2062 | |
2063 | /* Calculate temporary vectorial force */ |
2064 | tx = _mm_mul_ps(fscal,dx00); |
2065 | ty = _mm_mul_ps(fscal,dy00); |
2066 | tz = _mm_mul_ps(fscal,dz00); |
2067 | |
2068 | /* Update vectorial force */ |
2069 | fix0 = _mm_add_ps(fix0,tx); |
2070 | fiy0 = _mm_add_ps(fiy0,ty); |
2071 | fiz0 = _mm_add_ps(fiz0,tz); |
2072 | |
2073 | fjx0 = _mm_add_ps(fjx0,tx); |
2074 | fjy0 = _mm_add_ps(fjy0,ty); |
2075 | fjz0 = _mm_add_ps(fjz0,tz); |
2076 | |
2077 | } |
2078 | |
2079 | /************************** |
2080 | * CALCULATE INTERACTIONS * |
2081 | **************************/ |
2082 | |
2083 | if (gmx_mm_any_lt(rsq11,rcutoff2)) |
2084 | { |
2085 | |
2086 | /* REACTION-FIELD ELECTROSTATICS */ |
2087 | felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2)); |
2088 | |
2089 | cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2); |
2090 | |
2091 | fscal = felec; |
2092 | |
2093 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2094 | |
2095 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2096 | |
2097 | /* Calculate temporary vectorial force */ |
2098 | tx = _mm_mul_ps(fscal,dx11); |
2099 | ty = _mm_mul_ps(fscal,dy11); |
2100 | tz = _mm_mul_ps(fscal,dz11); |
2101 | |
2102 | /* Update vectorial force */ |
2103 | fix1 = _mm_add_ps(fix1,tx); |
2104 | fiy1 = _mm_add_ps(fiy1,ty); |
2105 | fiz1 = _mm_add_ps(fiz1,tz); |
2106 | |
2107 | fjx1 = _mm_add_ps(fjx1,tx); |
2108 | fjy1 = _mm_add_ps(fjy1,ty); |
2109 | fjz1 = _mm_add_ps(fjz1,tz); |
2110 | |
2111 | } |
2112 | |
2113 | /************************** |
2114 | * CALCULATE INTERACTIONS * |
2115 | **************************/ |
2116 | |
2117 | if (gmx_mm_any_lt(rsq12,rcutoff2)) |
2118 | { |
2119 | |
2120 | /* REACTION-FIELD ELECTROSTATICS */ |
2121 | felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2)); |
2122 | |
2123 | cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2); |
2124 | |
2125 | fscal = felec; |
2126 | |
2127 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2128 | |
2129 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2130 | |
2131 | /* Calculate temporary vectorial force */ |
2132 | tx = _mm_mul_ps(fscal,dx12); |
2133 | ty = _mm_mul_ps(fscal,dy12); |
2134 | tz = _mm_mul_ps(fscal,dz12); |
2135 | |
2136 | /* Update vectorial force */ |
2137 | fix1 = _mm_add_ps(fix1,tx); |
2138 | fiy1 = _mm_add_ps(fiy1,ty); |
2139 | fiz1 = _mm_add_ps(fiz1,tz); |
2140 | |
2141 | fjx2 = _mm_add_ps(fjx2,tx); |
2142 | fjy2 = _mm_add_ps(fjy2,ty); |
2143 | fjz2 = _mm_add_ps(fjz2,tz); |
2144 | |
2145 | } |
2146 | |
2147 | /************************** |
2148 | * CALCULATE INTERACTIONS * |
2149 | **************************/ |
2150 | |
2151 | if (gmx_mm_any_lt(rsq13,rcutoff2)) |
2152 | { |
2153 | |
2154 | /* REACTION-FIELD ELECTROSTATICS */ |
2155 | felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2)); |
2156 | |
2157 | cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2); |
2158 | |
2159 | fscal = felec; |
2160 | |
2161 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2162 | |
2163 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2164 | |
2165 | /* Calculate temporary vectorial force */ |
2166 | tx = _mm_mul_ps(fscal,dx13); |
2167 | ty = _mm_mul_ps(fscal,dy13); |
2168 | tz = _mm_mul_ps(fscal,dz13); |
2169 | |
2170 | /* Update vectorial force */ |
2171 | fix1 = _mm_add_ps(fix1,tx); |
2172 | fiy1 = _mm_add_ps(fiy1,ty); |
2173 | fiz1 = _mm_add_ps(fiz1,tz); |
2174 | |
2175 | fjx3 = _mm_add_ps(fjx3,tx); |
2176 | fjy3 = _mm_add_ps(fjy3,ty); |
2177 | fjz3 = _mm_add_ps(fjz3,tz); |
2178 | |
2179 | } |
2180 | |
2181 | /************************** |
2182 | * CALCULATE INTERACTIONS * |
2183 | **************************/ |
2184 | |
2185 | if (gmx_mm_any_lt(rsq21,rcutoff2)) |
2186 | { |
2187 | |
2188 | /* REACTION-FIELD ELECTROSTATICS */ |
2189 | felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2)); |
2190 | |
2191 | cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2); |
2192 | |
2193 | fscal = felec; |
2194 | |
2195 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2196 | |
2197 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2198 | |
2199 | /* Calculate temporary vectorial force */ |
2200 | tx = _mm_mul_ps(fscal,dx21); |
2201 | ty = _mm_mul_ps(fscal,dy21); |
2202 | tz = _mm_mul_ps(fscal,dz21); |
2203 | |
2204 | /* Update vectorial force */ |
2205 | fix2 = _mm_add_ps(fix2,tx); |
2206 | fiy2 = _mm_add_ps(fiy2,ty); |
2207 | fiz2 = _mm_add_ps(fiz2,tz); |
2208 | |
2209 | fjx1 = _mm_add_ps(fjx1,tx); |
2210 | fjy1 = _mm_add_ps(fjy1,ty); |
2211 | fjz1 = _mm_add_ps(fjz1,tz); |
2212 | |
2213 | } |
2214 | |
2215 | /************************** |
2216 | * CALCULATE INTERACTIONS * |
2217 | **************************/ |
2218 | |
2219 | if (gmx_mm_any_lt(rsq22,rcutoff2)) |
2220 | { |
2221 | |
2222 | /* REACTION-FIELD ELECTROSTATICS */ |
2223 | felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2)); |
2224 | |
2225 | cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2); |
2226 | |
2227 | fscal = felec; |
2228 | |
2229 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2230 | |
2231 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2232 | |
2233 | /* Calculate temporary vectorial force */ |
2234 | tx = _mm_mul_ps(fscal,dx22); |
2235 | ty = _mm_mul_ps(fscal,dy22); |
2236 | tz = _mm_mul_ps(fscal,dz22); |
2237 | |
2238 | /* Update vectorial force */ |
2239 | fix2 = _mm_add_ps(fix2,tx); |
2240 | fiy2 = _mm_add_ps(fiy2,ty); |
2241 | fiz2 = _mm_add_ps(fiz2,tz); |
2242 | |
2243 | fjx2 = _mm_add_ps(fjx2,tx); |
2244 | fjy2 = _mm_add_ps(fjy2,ty); |
2245 | fjz2 = _mm_add_ps(fjz2,tz); |
2246 | |
2247 | } |
2248 | |
2249 | /************************** |
2250 | * CALCULATE INTERACTIONS * |
2251 | **************************/ |
2252 | |
2253 | if (gmx_mm_any_lt(rsq23,rcutoff2)) |
2254 | { |
2255 | |
2256 | /* REACTION-FIELD ELECTROSTATICS */ |
2257 | felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2)); |
2258 | |
2259 | cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2); |
2260 | |
2261 | fscal = felec; |
2262 | |
2263 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2264 | |
2265 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2266 | |
2267 | /* Calculate temporary vectorial force */ |
2268 | tx = _mm_mul_ps(fscal,dx23); |
2269 | ty = _mm_mul_ps(fscal,dy23); |
2270 | tz = _mm_mul_ps(fscal,dz23); |
2271 | |
2272 | /* Update vectorial force */ |
2273 | fix2 = _mm_add_ps(fix2,tx); |
2274 | fiy2 = _mm_add_ps(fiy2,ty); |
2275 | fiz2 = _mm_add_ps(fiz2,tz); |
2276 | |
2277 | fjx3 = _mm_add_ps(fjx3,tx); |
2278 | fjy3 = _mm_add_ps(fjy3,ty); |
2279 | fjz3 = _mm_add_ps(fjz3,tz); |
2280 | |
2281 | } |
2282 | |
2283 | /************************** |
2284 | * CALCULATE INTERACTIONS * |
2285 | **************************/ |
2286 | |
2287 | if (gmx_mm_any_lt(rsq31,rcutoff2)) |
2288 | { |
2289 | |
2290 | /* REACTION-FIELD ELECTROSTATICS */ |
2291 | felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2)); |
2292 | |
2293 | cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2); |
2294 | |
2295 | fscal = felec; |
2296 | |
2297 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2298 | |
2299 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2300 | |
2301 | /* Calculate temporary vectorial force */ |
2302 | tx = _mm_mul_ps(fscal,dx31); |
2303 | ty = _mm_mul_ps(fscal,dy31); |
2304 | tz = _mm_mul_ps(fscal,dz31); |
2305 | |
2306 | /* Update vectorial force */ |
2307 | fix3 = _mm_add_ps(fix3,tx); |
2308 | fiy3 = _mm_add_ps(fiy3,ty); |
2309 | fiz3 = _mm_add_ps(fiz3,tz); |
2310 | |
2311 | fjx1 = _mm_add_ps(fjx1,tx); |
2312 | fjy1 = _mm_add_ps(fjy1,ty); |
2313 | fjz1 = _mm_add_ps(fjz1,tz); |
2314 | |
2315 | } |
2316 | |
2317 | /************************** |
2318 | * CALCULATE INTERACTIONS * |
2319 | **************************/ |
2320 | |
2321 | if (gmx_mm_any_lt(rsq32,rcutoff2)) |
2322 | { |
2323 | |
2324 | /* REACTION-FIELD ELECTROSTATICS */ |
2325 | felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2)); |
2326 | |
2327 | cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2); |
2328 | |
2329 | fscal = felec; |
2330 | |
2331 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2332 | |
2333 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2334 | |
2335 | /* Calculate temporary vectorial force */ |
2336 | tx = _mm_mul_ps(fscal,dx32); |
2337 | ty = _mm_mul_ps(fscal,dy32); |
2338 | tz = _mm_mul_ps(fscal,dz32); |
2339 | |
2340 | /* Update vectorial force */ |
2341 | fix3 = _mm_add_ps(fix3,tx); |
2342 | fiy3 = _mm_add_ps(fiy3,ty); |
2343 | fiz3 = _mm_add_ps(fiz3,tz); |
2344 | |
2345 | fjx2 = _mm_add_ps(fjx2,tx); |
2346 | fjy2 = _mm_add_ps(fjy2,ty); |
2347 | fjz2 = _mm_add_ps(fjz2,tz); |
2348 | |
2349 | } |
2350 | |
2351 | /************************** |
2352 | * CALCULATE INTERACTIONS * |
2353 | **************************/ |
2354 | |
2355 | if (gmx_mm_any_lt(rsq33,rcutoff2)) |
2356 | { |
2357 | |
2358 | /* REACTION-FIELD ELECTROSTATICS */ |
2359 | felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2)); |
2360 | |
2361 | cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2); |
2362 | |
2363 | fscal = felec; |
2364 | |
2365 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2366 | |
2367 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2368 | |
2369 | /* Calculate temporary vectorial force */ |
2370 | tx = _mm_mul_ps(fscal,dx33); |
2371 | ty = _mm_mul_ps(fscal,dy33); |
2372 | tz = _mm_mul_ps(fscal,dz33); |
2373 | |
2374 | /* Update vectorial force */ |
2375 | fix3 = _mm_add_ps(fix3,tx); |
2376 | fiy3 = _mm_add_ps(fiy3,ty); |
2377 | fiz3 = _mm_add_ps(fiz3,tz); |
2378 | |
2379 | fjx3 = _mm_add_ps(fjx3,tx); |
2380 | fjy3 = _mm_add_ps(fjy3,ty); |
2381 | fjz3 = _mm_add_ps(fjz3,tz); |
2382 | |
2383 | } |
2384 | |
2385 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
2386 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
2387 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
2388 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
2389 | |
2390 | gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
2391 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1, |
2392 | fjx2,fjy2,fjz2,fjx3,fjy3,fjz3); |
2393 | |
2394 | /* Inner loop uses 330 flops */ |
2395 | } |
2396 | |
2397 | /* End of innermost loop */ |
2398 | |
2399 | gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3, |
2400 | f+i_coord_offset,fshift+i_shift_offset); |
2401 | |
2402 | /* Increment number of inner iterations */ |
2403 | inneriter += j_index_end - j_index_start; |
2404 | |
2405 | /* Outer loop uses 24 flops */ |
2406 | } |
2407 | |
2408 | /* Increment number of outer iterations */ |
2409 | outeriter += nri; |
2410 | |
2411 | /* Update outer/inner flops */ |
2412 | |
2413 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*330)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4W4_F] += outeriter*24 + inneriter *330; |
2414 | } |