File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4W4_sse4_1_single.c |
Location: | line 1682, column 5 |
Description: | Value stored to 'sh_lj_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 | * |
14 | * GROMACS is distributed in the hope that it will be useful, |
15 | * but WITHOUT ANY WARRANTY; without even the implied warranty of |
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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25 | * consider that scientific software is very special. Version |
26 | * control is crucial - bugs must be traceable. We will be happy to |
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28 | * derived work must not be called official GROMACS. Details are found |
29 | * in the README & COPYING files - if they are missing, get the |
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_ElecEwSh_VdwLJEwSh_GeomW4W4_VF_sse4_1_single |
54 | * Electrostatics interaction: Ewald |
55 | * VdW interaction: LJEwald |
56 | * Geometry: Water4-Water4 |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecEwSh_VdwLJEwSh_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 c6grid_00; |
120 | __m128 c6grid_11; |
121 | __m128 c6grid_12; |
122 | __m128 c6grid_13; |
123 | __m128 c6grid_21; |
124 | __m128 c6grid_22; |
125 | __m128 c6grid_23; |
126 | __m128 c6grid_31; |
127 | __m128 c6grid_32; |
128 | __m128 c6grid_33; |
129 | __m128 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald; |
130 | real *vdwgridparam; |
131 | __m128 one_half = _mm_set1_ps(0.5); |
132 | __m128 minus_one = _mm_set1_ps(-1.0); |
133 | __m128i ewitab; |
134 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
135 | real *ewtab; |
136 | __m128 dummy_mask,cutoff_mask; |
137 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
138 | __m128 one = _mm_set1_ps(1.0); |
139 | __m128 two = _mm_set1_ps(2.0); |
140 | x = xx[0]; |
141 | f = ff[0]; |
142 | |
143 | nri = nlist->nri; |
144 | iinr = nlist->iinr; |
145 | jindex = nlist->jindex; |
146 | jjnr = nlist->jjnr; |
147 | shiftidx = nlist->shift; |
148 | gid = nlist->gid; |
149 | shiftvec = fr->shift_vec[0]; |
150 | fshift = fr->fshift[0]; |
151 | facel = _mm_set1_ps(fr->epsfac); |
152 | charge = mdatoms->chargeA; |
153 | nvdwtype = fr->ntype; |
154 | vdwparam = fr->nbfp; |
155 | vdwtype = mdatoms->typeA; |
156 | vdwgridparam = fr->ljpme_c6grid; |
157 | sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald); |
158 | ewclj = _mm_set1_ps(fr->ewaldcoeff_lj); |
159 | ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj)); |
160 | |
161 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
162 | ewtab = fr->ic->tabq_coul_FDV0; |
163 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
164 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
165 | |
166 | /* Setup water-specific parameters */ |
167 | inr = nlist->iinr[0]; |
168 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
169 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
170 | iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3])); |
171 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
172 | |
173 | jq1 = _mm_set1_ps(charge[inr+1]); |
174 | jq2 = _mm_set1_ps(charge[inr+2]); |
175 | jq3 = _mm_set1_ps(charge[inr+3]); |
176 | vdwjidx0A = 2*vdwtype[inr+0]; |
177 | c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]); |
178 | c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]); |
179 | c6grid_00 = _mm_set1_ps(vdwgridparam[vdwioffset0+vdwjidx0A]); |
180 | qq11 = _mm_mul_ps(iq1,jq1); |
181 | qq12 = _mm_mul_ps(iq1,jq2); |
182 | qq13 = _mm_mul_ps(iq1,jq3); |
183 | qq21 = _mm_mul_ps(iq2,jq1); |
184 | qq22 = _mm_mul_ps(iq2,jq2); |
185 | qq23 = _mm_mul_ps(iq2,jq3); |
186 | qq31 = _mm_mul_ps(iq3,jq1); |
187 | qq32 = _mm_mul_ps(iq3,jq2); |
188 | qq33 = _mm_mul_ps(iq3,jq3); |
189 | |
190 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
191 | rcutoff_scalar = fr->rcoulomb; |
192 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
193 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
194 | |
195 | sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6); |
196 | rvdw = _mm_set1_ps(fr->rvdw); |
197 | |
198 | /* Avoid stupid compiler warnings */ |
199 | jnrA = jnrB = jnrC = jnrD = 0; |
200 | j_coord_offsetA = 0; |
201 | j_coord_offsetB = 0; |
202 | j_coord_offsetC = 0; |
203 | j_coord_offsetD = 0; |
204 | |
205 | outeriter = 0; |
206 | inneriter = 0; |
207 | |
208 | for(iidx=0;iidx<4*DIM3;iidx++) |
209 | { |
210 | scratch[iidx] = 0.0; |
211 | } |
212 | |
213 | /* Start outer loop over neighborlists */ |
214 | for(iidx=0; iidx<nri; iidx++) |
215 | { |
216 | /* Load shift vector for this list */ |
217 | i_shift_offset = DIM3*shiftidx[iidx]; |
218 | |
219 | /* Load limits for loop over neighbors */ |
220 | j_index_start = jindex[iidx]; |
221 | j_index_end = jindex[iidx+1]; |
222 | |
223 | /* Get outer coordinate index */ |
224 | inr = iinr[iidx]; |
225 | i_coord_offset = DIM3*inr; |
226 | |
227 | /* Load i particle coords and add shift vector */ |
228 | gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
229 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3); |
230 | |
231 | fix0 = _mm_setzero_ps(); |
232 | fiy0 = _mm_setzero_ps(); |
233 | fiz0 = _mm_setzero_ps(); |
234 | fix1 = _mm_setzero_ps(); |
235 | fiy1 = _mm_setzero_ps(); |
236 | fiz1 = _mm_setzero_ps(); |
237 | fix2 = _mm_setzero_ps(); |
238 | fiy2 = _mm_setzero_ps(); |
239 | fiz2 = _mm_setzero_ps(); |
240 | fix3 = _mm_setzero_ps(); |
241 | fiy3 = _mm_setzero_ps(); |
242 | fiz3 = _mm_setzero_ps(); |
243 | |
244 | /* Reset potential sums */ |
245 | velecsum = _mm_setzero_ps(); |
246 | vvdwsum = _mm_setzero_ps(); |
247 | |
248 | /* Start inner kernel loop */ |
249 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
250 | { |
251 | |
252 | /* Get j neighbor index, and coordinate index */ |
253 | jnrA = jjnr[jidx]; |
254 | jnrB = jjnr[jidx+1]; |
255 | jnrC = jjnr[jidx+2]; |
256 | jnrD = jjnr[jidx+3]; |
257 | j_coord_offsetA = DIM3*jnrA; |
258 | j_coord_offsetB = DIM3*jnrB; |
259 | j_coord_offsetC = DIM3*jnrC; |
260 | j_coord_offsetD = DIM3*jnrD; |
261 | |
262 | /* load j atom coordinates */ |
263 | gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
264 | x+j_coord_offsetC,x+j_coord_offsetD, |
265 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2, |
266 | &jy2,&jz2,&jx3,&jy3,&jz3); |
267 | |
268 | /* Calculate displacement vector */ |
269 | dx00 = _mm_sub_ps(ix0,jx0); |
270 | dy00 = _mm_sub_ps(iy0,jy0); |
271 | dz00 = _mm_sub_ps(iz0,jz0); |
272 | dx11 = _mm_sub_ps(ix1,jx1); |
273 | dy11 = _mm_sub_ps(iy1,jy1); |
274 | dz11 = _mm_sub_ps(iz1,jz1); |
275 | dx12 = _mm_sub_ps(ix1,jx2); |
276 | dy12 = _mm_sub_ps(iy1,jy2); |
277 | dz12 = _mm_sub_ps(iz1,jz2); |
278 | dx13 = _mm_sub_ps(ix1,jx3); |
279 | dy13 = _mm_sub_ps(iy1,jy3); |
280 | dz13 = _mm_sub_ps(iz1,jz3); |
281 | dx21 = _mm_sub_ps(ix2,jx1); |
282 | dy21 = _mm_sub_ps(iy2,jy1); |
283 | dz21 = _mm_sub_ps(iz2,jz1); |
284 | dx22 = _mm_sub_ps(ix2,jx2); |
285 | dy22 = _mm_sub_ps(iy2,jy2); |
286 | dz22 = _mm_sub_ps(iz2,jz2); |
287 | dx23 = _mm_sub_ps(ix2,jx3); |
288 | dy23 = _mm_sub_ps(iy2,jy3); |
289 | dz23 = _mm_sub_ps(iz2,jz3); |
290 | dx31 = _mm_sub_ps(ix3,jx1); |
291 | dy31 = _mm_sub_ps(iy3,jy1); |
292 | dz31 = _mm_sub_ps(iz3,jz1); |
293 | dx32 = _mm_sub_ps(ix3,jx2); |
294 | dy32 = _mm_sub_ps(iy3,jy2); |
295 | dz32 = _mm_sub_ps(iz3,jz2); |
296 | dx33 = _mm_sub_ps(ix3,jx3); |
297 | dy33 = _mm_sub_ps(iy3,jy3); |
298 | dz33 = _mm_sub_ps(iz3,jz3); |
299 | |
300 | /* Calculate squared distance and things based on it */ |
301 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
302 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
303 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
304 | rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13); |
305 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
306 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
307 | rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23); |
308 | rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31); |
309 | rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32); |
310 | rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33); |
311 | |
312 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
313 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
314 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
315 | rinv13 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq13); |
316 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
317 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
318 | rinv23 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq23); |
319 | rinv31 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq31); |
320 | rinv32 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq32); |
321 | rinv33 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq33); |
322 | |
323 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
324 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
325 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
326 | rinvsq13 = _mm_mul_ps(rinv13,rinv13); |
327 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
328 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
329 | rinvsq23 = _mm_mul_ps(rinv23,rinv23); |
330 | rinvsq31 = _mm_mul_ps(rinv31,rinv31); |
331 | rinvsq32 = _mm_mul_ps(rinv32,rinv32); |
332 | rinvsq33 = _mm_mul_ps(rinv33,rinv33); |
333 | |
334 | fjx0 = _mm_setzero_ps(); |
335 | fjy0 = _mm_setzero_ps(); |
336 | fjz0 = _mm_setzero_ps(); |
337 | fjx1 = _mm_setzero_ps(); |
338 | fjy1 = _mm_setzero_ps(); |
339 | fjz1 = _mm_setzero_ps(); |
340 | fjx2 = _mm_setzero_ps(); |
341 | fjy2 = _mm_setzero_ps(); |
342 | fjz2 = _mm_setzero_ps(); |
343 | fjx3 = _mm_setzero_ps(); |
344 | fjy3 = _mm_setzero_ps(); |
345 | fjz3 = _mm_setzero_ps(); |
346 | |
347 | /************************** |
348 | * CALCULATE INTERACTIONS * |
349 | **************************/ |
350 | |
351 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
352 | { |
353 | |
354 | r00 = _mm_mul_ps(rsq00,rinv00); |
355 | |
356 | /* Analytical LJ-PME */ |
357 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
358 | ewcljrsq = _mm_mul_ps(ewclj2,rsq00); |
359 | ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2)); |
360 | exponent = gmx_simd_exp_rgmx_simd_exp_f(ewcljrsq); |
361 | /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */ |
362 | poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half))); |
363 | /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */ |
364 | vvdw6 = _mm_mul_ps(_mm_sub_ps(c6_00,_mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly))),rinvsix); |
365 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
366 | vvdw = _mm_sub_ps(_mm_mul_ps( _mm_sub_ps(vvdw12 , _mm_mul_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))),one_twelfth), |
367 | _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_add_ps(_mm_mul_ps(c6_00,sh_vdw_invrcut6),_mm_mul_ps(c6grid_00,sh_lj_ewald))),one_sixth)); |
368 | /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */ |
369 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,_mm_sub_ps(vvdw6,_mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6)))),rinvsq00); |
370 | |
371 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
372 | |
373 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
374 | vvdw = _mm_and_ps(vvdw,cutoff_mask); |
375 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
376 | |
377 | fscal = fvdw; |
378 | |
379 | fscal = _mm_and_ps(fscal,cutoff_mask); |
380 | |
381 | /* Calculate temporary vectorial force */ |
382 | tx = _mm_mul_ps(fscal,dx00); |
383 | ty = _mm_mul_ps(fscal,dy00); |
384 | tz = _mm_mul_ps(fscal,dz00); |
385 | |
386 | /* Update vectorial force */ |
387 | fix0 = _mm_add_ps(fix0,tx); |
388 | fiy0 = _mm_add_ps(fiy0,ty); |
389 | fiz0 = _mm_add_ps(fiz0,tz); |
390 | |
391 | fjx0 = _mm_add_ps(fjx0,tx); |
392 | fjy0 = _mm_add_ps(fjy0,ty); |
393 | fjz0 = _mm_add_ps(fjz0,tz); |
394 | |
395 | } |
396 | |
397 | /************************** |
398 | * CALCULATE INTERACTIONS * |
399 | **************************/ |
400 | |
401 | if (gmx_mm_any_lt(rsq11,rcutoff2)) |
402 | { |
403 | |
404 | r11 = _mm_mul_ps(rsq11,rinv11); |
405 | |
406 | /* EWALD ELECTROSTATICS */ |
407 | |
408 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
409 | ewrt = _mm_mul_ps(r11,ewtabscale); |
410 | ewitab = _mm_cvttps_epi32(ewrt); |
411 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
412 | ewitab = _mm_slli_epi32(ewitab,2); |
413 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
414 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
415 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
416 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
417 | _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); |
418 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
419 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
420 | velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_sub_ps(rinv11,sh_ewald),velec)); |
421 | felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec)); |
422 | |
423 | cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2); |
424 | |
425 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
426 | velec = _mm_and_ps(velec,cutoff_mask); |
427 | velecsum = _mm_add_ps(velecsum,velec); |
428 | |
429 | fscal = felec; |
430 | |
431 | fscal = _mm_and_ps(fscal,cutoff_mask); |
432 | |
433 | /* Calculate temporary vectorial force */ |
434 | tx = _mm_mul_ps(fscal,dx11); |
435 | ty = _mm_mul_ps(fscal,dy11); |
436 | tz = _mm_mul_ps(fscal,dz11); |
437 | |
438 | /* Update vectorial force */ |
439 | fix1 = _mm_add_ps(fix1,tx); |
440 | fiy1 = _mm_add_ps(fiy1,ty); |
441 | fiz1 = _mm_add_ps(fiz1,tz); |
442 | |
443 | fjx1 = _mm_add_ps(fjx1,tx); |
444 | fjy1 = _mm_add_ps(fjy1,ty); |
445 | fjz1 = _mm_add_ps(fjz1,tz); |
446 | |
447 | } |
448 | |
449 | /************************** |
450 | * CALCULATE INTERACTIONS * |
451 | **************************/ |
452 | |
453 | if (gmx_mm_any_lt(rsq12,rcutoff2)) |
454 | { |
455 | |
456 | r12 = _mm_mul_ps(rsq12,rinv12); |
457 | |
458 | /* EWALD ELECTROSTATICS */ |
459 | |
460 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
461 | ewrt = _mm_mul_ps(r12,ewtabscale); |
462 | ewitab = _mm_cvttps_epi32(ewrt); |
463 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
464 | ewitab = _mm_slli_epi32(ewitab,2); |
465 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
466 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
467 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
468 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
469 | _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); |
470 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
471 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
472 | velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_sub_ps(rinv12,sh_ewald),velec)); |
473 | felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec)); |
474 | |
475 | cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2); |
476 | |
477 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
478 | velec = _mm_and_ps(velec,cutoff_mask); |
479 | velecsum = _mm_add_ps(velecsum,velec); |
480 | |
481 | fscal = felec; |
482 | |
483 | fscal = _mm_and_ps(fscal,cutoff_mask); |
484 | |
485 | /* Calculate temporary vectorial force */ |
486 | tx = _mm_mul_ps(fscal,dx12); |
487 | ty = _mm_mul_ps(fscal,dy12); |
488 | tz = _mm_mul_ps(fscal,dz12); |
489 | |
490 | /* Update vectorial force */ |
491 | fix1 = _mm_add_ps(fix1,tx); |
492 | fiy1 = _mm_add_ps(fiy1,ty); |
493 | fiz1 = _mm_add_ps(fiz1,tz); |
494 | |
495 | fjx2 = _mm_add_ps(fjx2,tx); |
496 | fjy2 = _mm_add_ps(fjy2,ty); |
497 | fjz2 = _mm_add_ps(fjz2,tz); |
498 | |
499 | } |
500 | |
501 | /************************** |
502 | * CALCULATE INTERACTIONS * |
503 | **************************/ |
504 | |
505 | if (gmx_mm_any_lt(rsq13,rcutoff2)) |
506 | { |
507 | |
508 | r13 = _mm_mul_ps(rsq13,rinv13); |
509 | |
510 | /* EWALD ELECTROSTATICS */ |
511 | |
512 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
513 | ewrt = _mm_mul_ps(r13,ewtabscale); |
514 | ewitab = _mm_cvttps_epi32(ewrt); |
515 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
516 | ewitab = _mm_slli_epi32(ewitab,2); |
517 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
518 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
519 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
520 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
521 | _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); |
522 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
523 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
524 | velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_sub_ps(rinv13,sh_ewald),velec)); |
525 | felec = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec)); |
526 | |
527 | cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2); |
528 | |
529 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
530 | velec = _mm_and_ps(velec,cutoff_mask); |
531 | velecsum = _mm_add_ps(velecsum,velec); |
532 | |
533 | fscal = felec; |
534 | |
535 | fscal = _mm_and_ps(fscal,cutoff_mask); |
536 | |
537 | /* Calculate temporary vectorial force */ |
538 | tx = _mm_mul_ps(fscal,dx13); |
539 | ty = _mm_mul_ps(fscal,dy13); |
540 | tz = _mm_mul_ps(fscal,dz13); |
541 | |
542 | /* Update vectorial force */ |
543 | fix1 = _mm_add_ps(fix1,tx); |
544 | fiy1 = _mm_add_ps(fiy1,ty); |
545 | fiz1 = _mm_add_ps(fiz1,tz); |
546 | |
547 | fjx3 = _mm_add_ps(fjx3,tx); |
548 | fjy3 = _mm_add_ps(fjy3,ty); |
549 | fjz3 = _mm_add_ps(fjz3,tz); |
550 | |
551 | } |
552 | |
553 | /************************** |
554 | * CALCULATE INTERACTIONS * |
555 | **************************/ |
556 | |
557 | if (gmx_mm_any_lt(rsq21,rcutoff2)) |
558 | { |
559 | |
560 | r21 = _mm_mul_ps(rsq21,rinv21); |
561 | |
562 | /* EWALD ELECTROSTATICS */ |
563 | |
564 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
565 | ewrt = _mm_mul_ps(r21,ewtabscale); |
566 | ewitab = _mm_cvttps_epi32(ewrt); |
567 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
568 | ewitab = _mm_slli_epi32(ewitab,2); |
569 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
570 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
571 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
572 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
573 | _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); |
574 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
575 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
576 | velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_sub_ps(rinv21,sh_ewald),velec)); |
577 | felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec)); |
578 | |
579 | cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2); |
580 | |
581 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
582 | velec = _mm_and_ps(velec,cutoff_mask); |
583 | velecsum = _mm_add_ps(velecsum,velec); |
584 | |
585 | fscal = felec; |
586 | |
587 | fscal = _mm_and_ps(fscal,cutoff_mask); |
588 | |
589 | /* Calculate temporary vectorial force */ |
590 | tx = _mm_mul_ps(fscal,dx21); |
591 | ty = _mm_mul_ps(fscal,dy21); |
592 | tz = _mm_mul_ps(fscal,dz21); |
593 | |
594 | /* Update vectorial force */ |
595 | fix2 = _mm_add_ps(fix2,tx); |
596 | fiy2 = _mm_add_ps(fiy2,ty); |
597 | fiz2 = _mm_add_ps(fiz2,tz); |
598 | |
599 | fjx1 = _mm_add_ps(fjx1,tx); |
600 | fjy1 = _mm_add_ps(fjy1,ty); |
601 | fjz1 = _mm_add_ps(fjz1,tz); |
602 | |
603 | } |
604 | |
605 | /************************** |
606 | * CALCULATE INTERACTIONS * |
607 | **************************/ |
608 | |
609 | if (gmx_mm_any_lt(rsq22,rcutoff2)) |
610 | { |
611 | |
612 | r22 = _mm_mul_ps(rsq22,rinv22); |
613 | |
614 | /* EWALD ELECTROSTATICS */ |
615 | |
616 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
617 | ewrt = _mm_mul_ps(r22,ewtabscale); |
618 | ewitab = _mm_cvttps_epi32(ewrt); |
619 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
620 | ewitab = _mm_slli_epi32(ewitab,2); |
621 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
622 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
623 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
624 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
625 | _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); |
626 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
627 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
628 | velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_sub_ps(rinv22,sh_ewald),velec)); |
629 | felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec)); |
630 | |
631 | cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2); |
632 | |
633 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
634 | velec = _mm_and_ps(velec,cutoff_mask); |
635 | velecsum = _mm_add_ps(velecsum,velec); |
636 | |
637 | fscal = felec; |
638 | |
639 | fscal = _mm_and_ps(fscal,cutoff_mask); |
640 | |
641 | /* Calculate temporary vectorial force */ |
642 | tx = _mm_mul_ps(fscal,dx22); |
643 | ty = _mm_mul_ps(fscal,dy22); |
644 | tz = _mm_mul_ps(fscal,dz22); |
645 | |
646 | /* Update vectorial force */ |
647 | fix2 = _mm_add_ps(fix2,tx); |
648 | fiy2 = _mm_add_ps(fiy2,ty); |
649 | fiz2 = _mm_add_ps(fiz2,tz); |
650 | |
651 | fjx2 = _mm_add_ps(fjx2,tx); |
652 | fjy2 = _mm_add_ps(fjy2,ty); |
653 | fjz2 = _mm_add_ps(fjz2,tz); |
654 | |
655 | } |
656 | |
657 | /************************** |
658 | * CALCULATE INTERACTIONS * |
659 | **************************/ |
660 | |
661 | if (gmx_mm_any_lt(rsq23,rcutoff2)) |
662 | { |
663 | |
664 | r23 = _mm_mul_ps(rsq23,rinv23); |
665 | |
666 | /* EWALD ELECTROSTATICS */ |
667 | |
668 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
669 | ewrt = _mm_mul_ps(r23,ewtabscale); |
670 | ewitab = _mm_cvttps_epi32(ewrt); |
671 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
672 | ewitab = _mm_slli_epi32(ewitab,2); |
673 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
674 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
675 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
676 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
677 | _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); |
678 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
679 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
680 | velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_sub_ps(rinv23,sh_ewald),velec)); |
681 | felec = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec)); |
682 | |
683 | cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2); |
684 | |
685 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
686 | velec = _mm_and_ps(velec,cutoff_mask); |
687 | velecsum = _mm_add_ps(velecsum,velec); |
688 | |
689 | fscal = felec; |
690 | |
691 | fscal = _mm_and_ps(fscal,cutoff_mask); |
692 | |
693 | /* Calculate temporary vectorial force */ |
694 | tx = _mm_mul_ps(fscal,dx23); |
695 | ty = _mm_mul_ps(fscal,dy23); |
696 | tz = _mm_mul_ps(fscal,dz23); |
697 | |
698 | /* Update vectorial force */ |
699 | fix2 = _mm_add_ps(fix2,tx); |
700 | fiy2 = _mm_add_ps(fiy2,ty); |
701 | fiz2 = _mm_add_ps(fiz2,tz); |
702 | |
703 | fjx3 = _mm_add_ps(fjx3,tx); |
704 | fjy3 = _mm_add_ps(fjy3,ty); |
705 | fjz3 = _mm_add_ps(fjz3,tz); |
706 | |
707 | } |
708 | |
709 | /************************** |
710 | * CALCULATE INTERACTIONS * |
711 | **************************/ |
712 | |
713 | if (gmx_mm_any_lt(rsq31,rcutoff2)) |
714 | { |
715 | |
716 | r31 = _mm_mul_ps(rsq31,rinv31); |
717 | |
718 | /* EWALD ELECTROSTATICS */ |
719 | |
720 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
721 | ewrt = _mm_mul_ps(r31,ewtabscale); |
722 | ewitab = _mm_cvttps_epi32(ewrt); |
723 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
724 | ewitab = _mm_slli_epi32(ewitab,2); |
725 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
726 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
727 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
728 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
729 | _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); |
730 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
731 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
732 | velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_sub_ps(rinv31,sh_ewald),velec)); |
733 | felec = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec)); |
734 | |
735 | cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2); |
736 | |
737 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
738 | velec = _mm_and_ps(velec,cutoff_mask); |
739 | velecsum = _mm_add_ps(velecsum,velec); |
740 | |
741 | fscal = felec; |
742 | |
743 | fscal = _mm_and_ps(fscal,cutoff_mask); |
744 | |
745 | /* Calculate temporary vectorial force */ |
746 | tx = _mm_mul_ps(fscal,dx31); |
747 | ty = _mm_mul_ps(fscal,dy31); |
748 | tz = _mm_mul_ps(fscal,dz31); |
749 | |
750 | /* Update vectorial force */ |
751 | fix3 = _mm_add_ps(fix3,tx); |
752 | fiy3 = _mm_add_ps(fiy3,ty); |
753 | fiz3 = _mm_add_ps(fiz3,tz); |
754 | |
755 | fjx1 = _mm_add_ps(fjx1,tx); |
756 | fjy1 = _mm_add_ps(fjy1,ty); |
757 | fjz1 = _mm_add_ps(fjz1,tz); |
758 | |
759 | } |
760 | |
761 | /************************** |
762 | * CALCULATE INTERACTIONS * |
763 | **************************/ |
764 | |
765 | if (gmx_mm_any_lt(rsq32,rcutoff2)) |
766 | { |
767 | |
768 | r32 = _mm_mul_ps(rsq32,rinv32); |
769 | |
770 | /* EWALD ELECTROSTATICS */ |
771 | |
772 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
773 | ewrt = _mm_mul_ps(r32,ewtabscale); |
774 | ewitab = _mm_cvttps_epi32(ewrt); |
775 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
776 | ewitab = _mm_slli_epi32(ewitab,2); |
777 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
778 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
779 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
780 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
781 | _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); |
782 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
783 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
784 | velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_sub_ps(rinv32,sh_ewald),velec)); |
785 | felec = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec)); |
786 | |
787 | cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2); |
788 | |
789 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
790 | velec = _mm_and_ps(velec,cutoff_mask); |
791 | velecsum = _mm_add_ps(velecsum,velec); |
792 | |
793 | fscal = felec; |
794 | |
795 | fscal = _mm_and_ps(fscal,cutoff_mask); |
796 | |
797 | /* Calculate temporary vectorial force */ |
798 | tx = _mm_mul_ps(fscal,dx32); |
799 | ty = _mm_mul_ps(fscal,dy32); |
800 | tz = _mm_mul_ps(fscal,dz32); |
801 | |
802 | /* Update vectorial force */ |
803 | fix3 = _mm_add_ps(fix3,tx); |
804 | fiy3 = _mm_add_ps(fiy3,ty); |
805 | fiz3 = _mm_add_ps(fiz3,tz); |
806 | |
807 | fjx2 = _mm_add_ps(fjx2,tx); |
808 | fjy2 = _mm_add_ps(fjy2,ty); |
809 | fjz2 = _mm_add_ps(fjz2,tz); |
810 | |
811 | } |
812 | |
813 | /************************** |
814 | * CALCULATE INTERACTIONS * |
815 | **************************/ |
816 | |
817 | if (gmx_mm_any_lt(rsq33,rcutoff2)) |
818 | { |
819 | |
820 | r33 = _mm_mul_ps(rsq33,rinv33); |
821 | |
822 | /* EWALD ELECTROSTATICS */ |
823 | |
824 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
825 | ewrt = _mm_mul_ps(r33,ewtabscale); |
826 | ewitab = _mm_cvttps_epi32(ewrt); |
827 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
828 | ewitab = _mm_slli_epi32(ewitab,2); |
829 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
830 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
831 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
832 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
833 | _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); |
834 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
835 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
836 | velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_sub_ps(rinv33,sh_ewald),velec)); |
837 | felec = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec)); |
838 | |
839 | cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2); |
840 | |
841 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
842 | velec = _mm_and_ps(velec,cutoff_mask); |
843 | velecsum = _mm_add_ps(velecsum,velec); |
844 | |
845 | fscal = felec; |
846 | |
847 | fscal = _mm_and_ps(fscal,cutoff_mask); |
848 | |
849 | /* Calculate temporary vectorial force */ |
850 | tx = _mm_mul_ps(fscal,dx33); |
851 | ty = _mm_mul_ps(fscal,dy33); |
852 | tz = _mm_mul_ps(fscal,dz33); |
853 | |
854 | /* Update vectorial force */ |
855 | fix3 = _mm_add_ps(fix3,tx); |
856 | fiy3 = _mm_add_ps(fiy3,ty); |
857 | fiz3 = _mm_add_ps(fiz3,tz); |
858 | |
859 | fjx3 = _mm_add_ps(fjx3,tx); |
860 | fjy3 = _mm_add_ps(fjy3,ty); |
861 | fjz3 = _mm_add_ps(fjz3,tz); |
862 | |
863 | } |
864 | |
865 | fjptrA = f+j_coord_offsetA; |
866 | fjptrB = f+j_coord_offsetB; |
867 | fjptrC = f+j_coord_offsetC; |
868 | fjptrD = f+j_coord_offsetD; |
869 | |
870 | gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
871 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1, |
872 | fjx2,fjy2,fjz2,fjx3,fjy3,fjz3); |
873 | |
874 | /* Inner loop uses 479 flops */ |
875 | } |
876 | |
877 | if(jidx<j_index_end) |
878 | { |
879 | |
880 | /* Get j neighbor index, and coordinate index */ |
881 | jnrlistA = jjnr[jidx]; |
882 | jnrlistB = jjnr[jidx+1]; |
883 | jnrlistC = jjnr[jidx+2]; |
884 | jnrlistD = jjnr[jidx+3]; |
885 | /* Sign of each element will be negative for non-real atoms. |
886 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
887 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
888 | */ |
889 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
890 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
891 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
892 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
893 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
894 | j_coord_offsetA = DIM3*jnrA; |
895 | j_coord_offsetB = DIM3*jnrB; |
896 | j_coord_offsetC = DIM3*jnrC; |
897 | j_coord_offsetD = DIM3*jnrD; |
898 | |
899 | /* load j atom coordinates */ |
900 | gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
901 | x+j_coord_offsetC,x+j_coord_offsetD, |
902 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2, |
903 | &jy2,&jz2,&jx3,&jy3,&jz3); |
904 | |
905 | /* Calculate displacement vector */ |
906 | dx00 = _mm_sub_ps(ix0,jx0); |
907 | dy00 = _mm_sub_ps(iy0,jy0); |
908 | dz00 = _mm_sub_ps(iz0,jz0); |
909 | dx11 = _mm_sub_ps(ix1,jx1); |
910 | dy11 = _mm_sub_ps(iy1,jy1); |
911 | dz11 = _mm_sub_ps(iz1,jz1); |
912 | dx12 = _mm_sub_ps(ix1,jx2); |
913 | dy12 = _mm_sub_ps(iy1,jy2); |
914 | dz12 = _mm_sub_ps(iz1,jz2); |
915 | dx13 = _mm_sub_ps(ix1,jx3); |
916 | dy13 = _mm_sub_ps(iy1,jy3); |
917 | dz13 = _mm_sub_ps(iz1,jz3); |
918 | dx21 = _mm_sub_ps(ix2,jx1); |
919 | dy21 = _mm_sub_ps(iy2,jy1); |
920 | dz21 = _mm_sub_ps(iz2,jz1); |
921 | dx22 = _mm_sub_ps(ix2,jx2); |
922 | dy22 = _mm_sub_ps(iy2,jy2); |
923 | dz22 = _mm_sub_ps(iz2,jz2); |
924 | dx23 = _mm_sub_ps(ix2,jx3); |
925 | dy23 = _mm_sub_ps(iy2,jy3); |
926 | dz23 = _mm_sub_ps(iz2,jz3); |
927 | dx31 = _mm_sub_ps(ix3,jx1); |
928 | dy31 = _mm_sub_ps(iy3,jy1); |
929 | dz31 = _mm_sub_ps(iz3,jz1); |
930 | dx32 = _mm_sub_ps(ix3,jx2); |
931 | dy32 = _mm_sub_ps(iy3,jy2); |
932 | dz32 = _mm_sub_ps(iz3,jz2); |
933 | dx33 = _mm_sub_ps(ix3,jx3); |
934 | dy33 = _mm_sub_ps(iy3,jy3); |
935 | dz33 = _mm_sub_ps(iz3,jz3); |
936 | |
937 | /* Calculate squared distance and things based on it */ |
938 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
939 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
940 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
941 | rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13); |
942 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
943 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
944 | rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23); |
945 | rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31); |
946 | rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32); |
947 | rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33); |
948 | |
949 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
950 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
951 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
952 | rinv13 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq13); |
953 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
954 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
955 | rinv23 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq23); |
956 | rinv31 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq31); |
957 | rinv32 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq32); |
958 | rinv33 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq33); |
959 | |
960 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
961 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
962 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
963 | rinvsq13 = _mm_mul_ps(rinv13,rinv13); |
964 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
965 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
966 | rinvsq23 = _mm_mul_ps(rinv23,rinv23); |
967 | rinvsq31 = _mm_mul_ps(rinv31,rinv31); |
968 | rinvsq32 = _mm_mul_ps(rinv32,rinv32); |
969 | rinvsq33 = _mm_mul_ps(rinv33,rinv33); |
970 | |
971 | fjx0 = _mm_setzero_ps(); |
972 | fjy0 = _mm_setzero_ps(); |
973 | fjz0 = _mm_setzero_ps(); |
974 | fjx1 = _mm_setzero_ps(); |
975 | fjy1 = _mm_setzero_ps(); |
976 | fjz1 = _mm_setzero_ps(); |
977 | fjx2 = _mm_setzero_ps(); |
978 | fjy2 = _mm_setzero_ps(); |
979 | fjz2 = _mm_setzero_ps(); |
980 | fjx3 = _mm_setzero_ps(); |
981 | fjy3 = _mm_setzero_ps(); |
982 | fjz3 = _mm_setzero_ps(); |
983 | |
984 | /************************** |
985 | * CALCULATE INTERACTIONS * |
986 | **************************/ |
987 | |
988 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
989 | { |
990 | |
991 | r00 = _mm_mul_ps(rsq00,rinv00); |
992 | r00 = _mm_andnot_ps(dummy_mask,r00); |
993 | |
994 | /* Analytical LJ-PME */ |
995 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
996 | ewcljrsq = _mm_mul_ps(ewclj2,rsq00); |
997 | ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2)); |
998 | exponent = gmx_simd_exp_rgmx_simd_exp_f(ewcljrsq); |
999 | /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */ |
1000 | poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half))); |
1001 | /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */ |
1002 | vvdw6 = _mm_mul_ps(_mm_sub_ps(c6_00,_mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly))),rinvsix); |
1003 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
1004 | vvdw = _mm_sub_ps(_mm_mul_ps( _mm_sub_ps(vvdw12 , _mm_mul_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))),one_twelfth), |
1005 | _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_add_ps(_mm_mul_ps(c6_00,sh_vdw_invrcut6),_mm_mul_ps(c6grid_00,sh_lj_ewald))),one_sixth)); |
1006 | /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */ |
1007 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,_mm_sub_ps(vvdw6,_mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6)))),rinvsq00); |
1008 | |
1009 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
1010 | |
1011 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1012 | vvdw = _mm_and_ps(vvdw,cutoff_mask); |
1013 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
1014 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
1015 | |
1016 | fscal = fvdw; |
1017 | |
1018 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1019 | |
1020 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1021 | |
1022 | /* Calculate temporary vectorial force */ |
1023 | tx = _mm_mul_ps(fscal,dx00); |
1024 | ty = _mm_mul_ps(fscal,dy00); |
1025 | tz = _mm_mul_ps(fscal,dz00); |
1026 | |
1027 | /* Update vectorial force */ |
1028 | fix0 = _mm_add_ps(fix0,tx); |
1029 | fiy0 = _mm_add_ps(fiy0,ty); |
1030 | fiz0 = _mm_add_ps(fiz0,tz); |
1031 | |
1032 | fjx0 = _mm_add_ps(fjx0,tx); |
1033 | fjy0 = _mm_add_ps(fjy0,ty); |
1034 | fjz0 = _mm_add_ps(fjz0,tz); |
1035 | |
1036 | } |
1037 | |
1038 | /************************** |
1039 | * CALCULATE INTERACTIONS * |
1040 | **************************/ |
1041 | |
1042 | if (gmx_mm_any_lt(rsq11,rcutoff2)) |
1043 | { |
1044 | |
1045 | r11 = _mm_mul_ps(rsq11,rinv11); |
1046 | r11 = _mm_andnot_ps(dummy_mask,r11); |
1047 | |
1048 | /* EWALD ELECTROSTATICS */ |
1049 | |
1050 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1051 | ewrt = _mm_mul_ps(r11,ewtabscale); |
1052 | ewitab = _mm_cvttps_epi32(ewrt); |
1053 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1054 | ewitab = _mm_slli_epi32(ewitab,2); |
1055 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1056 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1057 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1058 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1059 | _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); |
1060 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1061 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1062 | velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_sub_ps(rinv11,sh_ewald),velec)); |
1063 | felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec)); |
1064 | |
1065 | cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2); |
1066 | |
1067 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1068 | velec = _mm_and_ps(velec,cutoff_mask); |
1069 | velec = _mm_andnot_ps(dummy_mask,velec); |
1070 | velecsum = _mm_add_ps(velecsum,velec); |
1071 | |
1072 | fscal = felec; |
1073 | |
1074 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1075 | |
1076 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1077 | |
1078 | /* Calculate temporary vectorial force */ |
1079 | tx = _mm_mul_ps(fscal,dx11); |
1080 | ty = _mm_mul_ps(fscal,dy11); |
1081 | tz = _mm_mul_ps(fscal,dz11); |
1082 | |
1083 | /* Update vectorial force */ |
1084 | fix1 = _mm_add_ps(fix1,tx); |
1085 | fiy1 = _mm_add_ps(fiy1,ty); |
1086 | fiz1 = _mm_add_ps(fiz1,tz); |
1087 | |
1088 | fjx1 = _mm_add_ps(fjx1,tx); |
1089 | fjy1 = _mm_add_ps(fjy1,ty); |
1090 | fjz1 = _mm_add_ps(fjz1,tz); |
1091 | |
1092 | } |
1093 | |
1094 | /************************** |
1095 | * CALCULATE INTERACTIONS * |
1096 | **************************/ |
1097 | |
1098 | if (gmx_mm_any_lt(rsq12,rcutoff2)) |
1099 | { |
1100 | |
1101 | r12 = _mm_mul_ps(rsq12,rinv12); |
1102 | r12 = _mm_andnot_ps(dummy_mask,r12); |
1103 | |
1104 | /* EWALD ELECTROSTATICS */ |
1105 | |
1106 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1107 | ewrt = _mm_mul_ps(r12,ewtabscale); |
1108 | ewitab = _mm_cvttps_epi32(ewrt); |
1109 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1110 | ewitab = _mm_slli_epi32(ewitab,2); |
1111 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1112 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1113 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1114 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1115 | _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); |
1116 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1117 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1118 | velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_sub_ps(rinv12,sh_ewald),velec)); |
1119 | felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec)); |
1120 | |
1121 | cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2); |
1122 | |
1123 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1124 | velec = _mm_and_ps(velec,cutoff_mask); |
1125 | velec = _mm_andnot_ps(dummy_mask,velec); |
1126 | velecsum = _mm_add_ps(velecsum,velec); |
1127 | |
1128 | fscal = felec; |
1129 | |
1130 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1131 | |
1132 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1133 | |
1134 | /* Calculate temporary vectorial force */ |
1135 | tx = _mm_mul_ps(fscal,dx12); |
1136 | ty = _mm_mul_ps(fscal,dy12); |
1137 | tz = _mm_mul_ps(fscal,dz12); |
1138 | |
1139 | /* Update vectorial force */ |
1140 | fix1 = _mm_add_ps(fix1,tx); |
1141 | fiy1 = _mm_add_ps(fiy1,ty); |
1142 | fiz1 = _mm_add_ps(fiz1,tz); |
1143 | |
1144 | fjx2 = _mm_add_ps(fjx2,tx); |
1145 | fjy2 = _mm_add_ps(fjy2,ty); |
1146 | fjz2 = _mm_add_ps(fjz2,tz); |
1147 | |
1148 | } |
1149 | |
1150 | /************************** |
1151 | * CALCULATE INTERACTIONS * |
1152 | **************************/ |
1153 | |
1154 | if (gmx_mm_any_lt(rsq13,rcutoff2)) |
1155 | { |
1156 | |
1157 | r13 = _mm_mul_ps(rsq13,rinv13); |
1158 | r13 = _mm_andnot_ps(dummy_mask,r13); |
1159 | |
1160 | /* EWALD ELECTROSTATICS */ |
1161 | |
1162 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1163 | ewrt = _mm_mul_ps(r13,ewtabscale); |
1164 | ewitab = _mm_cvttps_epi32(ewrt); |
1165 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1166 | ewitab = _mm_slli_epi32(ewitab,2); |
1167 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1168 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1169 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1170 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1171 | _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); |
1172 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1173 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1174 | velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_sub_ps(rinv13,sh_ewald),velec)); |
1175 | felec = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec)); |
1176 | |
1177 | cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2); |
1178 | |
1179 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1180 | velec = _mm_and_ps(velec,cutoff_mask); |
1181 | velec = _mm_andnot_ps(dummy_mask,velec); |
1182 | velecsum = _mm_add_ps(velecsum,velec); |
1183 | |
1184 | fscal = felec; |
1185 | |
1186 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1187 | |
1188 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1189 | |
1190 | /* Calculate temporary vectorial force */ |
1191 | tx = _mm_mul_ps(fscal,dx13); |
1192 | ty = _mm_mul_ps(fscal,dy13); |
1193 | tz = _mm_mul_ps(fscal,dz13); |
1194 | |
1195 | /* Update vectorial force */ |
1196 | fix1 = _mm_add_ps(fix1,tx); |
1197 | fiy1 = _mm_add_ps(fiy1,ty); |
1198 | fiz1 = _mm_add_ps(fiz1,tz); |
1199 | |
1200 | fjx3 = _mm_add_ps(fjx3,tx); |
1201 | fjy3 = _mm_add_ps(fjy3,ty); |
1202 | fjz3 = _mm_add_ps(fjz3,tz); |
1203 | |
1204 | } |
1205 | |
1206 | /************************** |
1207 | * CALCULATE INTERACTIONS * |
1208 | **************************/ |
1209 | |
1210 | if (gmx_mm_any_lt(rsq21,rcutoff2)) |
1211 | { |
1212 | |
1213 | r21 = _mm_mul_ps(rsq21,rinv21); |
1214 | r21 = _mm_andnot_ps(dummy_mask,r21); |
1215 | |
1216 | /* EWALD ELECTROSTATICS */ |
1217 | |
1218 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1219 | ewrt = _mm_mul_ps(r21,ewtabscale); |
1220 | ewitab = _mm_cvttps_epi32(ewrt); |
1221 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1222 | ewitab = _mm_slli_epi32(ewitab,2); |
1223 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1224 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1225 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1226 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1227 | _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); |
1228 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1229 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1230 | velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_sub_ps(rinv21,sh_ewald),velec)); |
1231 | felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec)); |
1232 | |
1233 | cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2); |
1234 | |
1235 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1236 | velec = _mm_and_ps(velec,cutoff_mask); |
1237 | velec = _mm_andnot_ps(dummy_mask,velec); |
1238 | velecsum = _mm_add_ps(velecsum,velec); |
1239 | |
1240 | fscal = felec; |
1241 | |
1242 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1243 | |
1244 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1245 | |
1246 | /* Calculate temporary vectorial force */ |
1247 | tx = _mm_mul_ps(fscal,dx21); |
1248 | ty = _mm_mul_ps(fscal,dy21); |
1249 | tz = _mm_mul_ps(fscal,dz21); |
1250 | |
1251 | /* Update vectorial force */ |
1252 | fix2 = _mm_add_ps(fix2,tx); |
1253 | fiy2 = _mm_add_ps(fiy2,ty); |
1254 | fiz2 = _mm_add_ps(fiz2,tz); |
1255 | |
1256 | fjx1 = _mm_add_ps(fjx1,tx); |
1257 | fjy1 = _mm_add_ps(fjy1,ty); |
1258 | fjz1 = _mm_add_ps(fjz1,tz); |
1259 | |
1260 | } |
1261 | |
1262 | /************************** |
1263 | * CALCULATE INTERACTIONS * |
1264 | **************************/ |
1265 | |
1266 | if (gmx_mm_any_lt(rsq22,rcutoff2)) |
1267 | { |
1268 | |
1269 | r22 = _mm_mul_ps(rsq22,rinv22); |
1270 | r22 = _mm_andnot_ps(dummy_mask,r22); |
1271 | |
1272 | /* EWALD ELECTROSTATICS */ |
1273 | |
1274 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1275 | ewrt = _mm_mul_ps(r22,ewtabscale); |
1276 | ewitab = _mm_cvttps_epi32(ewrt); |
1277 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1278 | ewitab = _mm_slli_epi32(ewitab,2); |
1279 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1280 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1281 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1282 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1283 | _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); |
1284 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1285 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1286 | velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_sub_ps(rinv22,sh_ewald),velec)); |
1287 | felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec)); |
1288 | |
1289 | cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2); |
1290 | |
1291 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1292 | velec = _mm_and_ps(velec,cutoff_mask); |
1293 | velec = _mm_andnot_ps(dummy_mask,velec); |
1294 | velecsum = _mm_add_ps(velecsum,velec); |
1295 | |
1296 | fscal = felec; |
1297 | |
1298 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1299 | |
1300 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1301 | |
1302 | /* Calculate temporary vectorial force */ |
1303 | tx = _mm_mul_ps(fscal,dx22); |
1304 | ty = _mm_mul_ps(fscal,dy22); |
1305 | tz = _mm_mul_ps(fscal,dz22); |
1306 | |
1307 | /* Update vectorial force */ |
1308 | fix2 = _mm_add_ps(fix2,tx); |
1309 | fiy2 = _mm_add_ps(fiy2,ty); |
1310 | fiz2 = _mm_add_ps(fiz2,tz); |
1311 | |
1312 | fjx2 = _mm_add_ps(fjx2,tx); |
1313 | fjy2 = _mm_add_ps(fjy2,ty); |
1314 | fjz2 = _mm_add_ps(fjz2,tz); |
1315 | |
1316 | } |
1317 | |
1318 | /************************** |
1319 | * CALCULATE INTERACTIONS * |
1320 | **************************/ |
1321 | |
1322 | if (gmx_mm_any_lt(rsq23,rcutoff2)) |
1323 | { |
1324 | |
1325 | r23 = _mm_mul_ps(rsq23,rinv23); |
1326 | r23 = _mm_andnot_ps(dummy_mask,r23); |
1327 | |
1328 | /* EWALD ELECTROSTATICS */ |
1329 | |
1330 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1331 | ewrt = _mm_mul_ps(r23,ewtabscale); |
1332 | ewitab = _mm_cvttps_epi32(ewrt); |
1333 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1334 | ewitab = _mm_slli_epi32(ewitab,2); |
1335 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1336 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1337 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1338 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1339 | _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); |
1340 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1341 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1342 | velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_sub_ps(rinv23,sh_ewald),velec)); |
1343 | felec = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec)); |
1344 | |
1345 | cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2); |
1346 | |
1347 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1348 | velec = _mm_and_ps(velec,cutoff_mask); |
1349 | velec = _mm_andnot_ps(dummy_mask,velec); |
1350 | velecsum = _mm_add_ps(velecsum,velec); |
1351 | |
1352 | fscal = felec; |
1353 | |
1354 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1355 | |
1356 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1357 | |
1358 | /* Calculate temporary vectorial force */ |
1359 | tx = _mm_mul_ps(fscal,dx23); |
1360 | ty = _mm_mul_ps(fscal,dy23); |
1361 | tz = _mm_mul_ps(fscal,dz23); |
1362 | |
1363 | /* Update vectorial force */ |
1364 | fix2 = _mm_add_ps(fix2,tx); |
1365 | fiy2 = _mm_add_ps(fiy2,ty); |
1366 | fiz2 = _mm_add_ps(fiz2,tz); |
1367 | |
1368 | fjx3 = _mm_add_ps(fjx3,tx); |
1369 | fjy3 = _mm_add_ps(fjy3,ty); |
1370 | fjz3 = _mm_add_ps(fjz3,tz); |
1371 | |
1372 | } |
1373 | |
1374 | /************************** |
1375 | * CALCULATE INTERACTIONS * |
1376 | **************************/ |
1377 | |
1378 | if (gmx_mm_any_lt(rsq31,rcutoff2)) |
1379 | { |
1380 | |
1381 | r31 = _mm_mul_ps(rsq31,rinv31); |
1382 | r31 = _mm_andnot_ps(dummy_mask,r31); |
1383 | |
1384 | /* EWALD ELECTROSTATICS */ |
1385 | |
1386 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1387 | ewrt = _mm_mul_ps(r31,ewtabscale); |
1388 | ewitab = _mm_cvttps_epi32(ewrt); |
1389 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1390 | ewitab = _mm_slli_epi32(ewitab,2); |
1391 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1392 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1393 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1394 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1395 | _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); |
1396 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1397 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1398 | velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_sub_ps(rinv31,sh_ewald),velec)); |
1399 | felec = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec)); |
1400 | |
1401 | cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2); |
1402 | |
1403 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1404 | velec = _mm_and_ps(velec,cutoff_mask); |
1405 | velec = _mm_andnot_ps(dummy_mask,velec); |
1406 | velecsum = _mm_add_ps(velecsum,velec); |
1407 | |
1408 | fscal = felec; |
1409 | |
1410 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1411 | |
1412 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1413 | |
1414 | /* Calculate temporary vectorial force */ |
1415 | tx = _mm_mul_ps(fscal,dx31); |
1416 | ty = _mm_mul_ps(fscal,dy31); |
1417 | tz = _mm_mul_ps(fscal,dz31); |
1418 | |
1419 | /* Update vectorial force */ |
1420 | fix3 = _mm_add_ps(fix3,tx); |
1421 | fiy3 = _mm_add_ps(fiy3,ty); |
1422 | fiz3 = _mm_add_ps(fiz3,tz); |
1423 | |
1424 | fjx1 = _mm_add_ps(fjx1,tx); |
1425 | fjy1 = _mm_add_ps(fjy1,ty); |
1426 | fjz1 = _mm_add_ps(fjz1,tz); |
1427 | |
1428 | } |
1429 | |
1430 | /************************** |
1431 | * CALCULATE INTERACTIONS * |
1432 | **************************/ |
1433 | |
1434 | if (gmx_mm_any_lt(rsq32,rcutoff2)) |
1435 | { |
1436 | |
1437 | r32 = _mm_mul_ps(rsq32,rinv32); |
1438 | r32 = _mm_andnot_ps(dummy_mask,r32); |
1439 | |
1440 | /* EWALD ELECTROSTATICS */ |
1441 | |
1442 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1443 | ewrt = _mm_mul_ps(r32,ewtabscale); |
1444 | ewitab = _mm_cvttps_epi32(ewrt); |
1445 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1446 | ewitab = _mm_slli_epi32(ewitab,2); |
1447 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1448 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1449 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1450 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1451 | _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); |
1452 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1453 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1454 | velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_sub_ps(rinv32,sh_ewald),velec)); |
1455 | felec = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec)); |
1456 | |
1457 | cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2); |
1458 | |
1459 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1460 | velec = _mm_and_ps(velec,cutoff_mask); |
1461 | velec = _mm_andnot_ps(dummy_mask,velec); |
1462 | velecsum = _mm_add_ps(velecsum,velec); |
1463 | |
1464 | fscal = felec; |
1465 | |
1466 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1467 | |
1468 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1469 | |
1470 | /* Calculate temporary vectorial force */ |
1471 | tx = _mm_mul_ps(fscal,dx32); |
1472 | ty = _mm_mul_ps(fscal,dy32); |
1473 | tz = _mm_mul_ps(fscal,dz32); |
1474 | |
1475 | /* Update vectorial force */ |
1476 | fix3 = _mm_add_ps(fix3,tx); |
1477 | fiy3 = _mm_add_ps(fiy3,ty); |
1478 | fiz3 = _mm_add_ps(fiz3,tz); |
1479 | |
1480 | fjx2 = _mm_add_ps(fjx2,tx); |
1481 | fjy2 = _mm_add_ps(fjy2,ty); |
1482 | fjz2 = _mm_add_ps(fjz2,tz); |
1483 | |
1484 | } |
1485 | |
1486 | /************************** |
1487 | * CALCULATE INTERACTIONS * |
1488 | **************************/ |
1489 | |
1490 | if (gmx_mm_any_lt(rsq33,rcutoff2)) |
1491 | { |
1492 | |
1493 | r33 = _mm_mul_ps(rsq33,rinv33); |
1494 | r33 = _mm_andnot_ps(dummy_mask,r33); |
1495 | |
1496 | /* EWALD ELECTROSTATICS */ |
1497 | |
1498 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1499 | ewrt = _mm_mul_ps(r33,ewtabscale); |
1500 | ewitab = _mm_cvttps_epi32(ewrt); |
1501 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1502 | ewitab = _mm_slli_epi32(ewitab,2); |
1503 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1504 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1505 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1506 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1507 | _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); |
1508 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1509 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1510 | velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_sub_ps(rinv33,sh_ewald),velec)); |
1511 | felec = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec)); |
1512 | |
1513 | cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2); |
1514 | |
1515 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1516 | velec = _mm_and_ps(velec,cutoff_mask); |
1517 | velec = _mm_andnot_ps(dummy_mask,velec); |
1518 | velecsum = _mm_add_ps(velecsum,velec); |
1519 | |
1520 | fscal = felec; |
1521 | |
1522 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1523 | |
1524 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1525 | |
1526 | /* Calculate temporary vectorial force */ |
1527 | tx = _mm_mul_ps(fscal,dx33); |
1528 | ty = _mm_mul_ps(fscal,dy33); |
1529 | tz = _mm_mul_ps(fscal,dz33); |
1530 | |
1531 | /* Update vectorial force */ |
1532 | fix3 = _mm_add_ps(fix3,tx); |
1533 | fiy3 = _mm_add_ps(fiy3,ty); |
1534 | fiz3 = _mm_add_ps(fiz3,tz); |
1535 | |
1536 | fjx3 = _mm_add_ps(fjx3,tx); |
1537 | fjy3 = _mm_add_ps(fjy3,ty); |
1538 | fjz3 = _mm_add_ps(fjz3,tz); |
1539 | |
1540 | } |
1541 | |
1542 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
1543 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
1544 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
1545 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
1546 | |
1547 | gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
1548 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1, |
1549 | fjx2,fjy2,fjz2,fjx3,fjy3,fjz3); |
1550 | |
1551 | /* Inner loop uses 489 flops */ |
1552 | } |
1553 | |
1554 | /* End of innermost loop */ |
1555 | |
1556 | gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3, |
1557 | f+i_coord_offset,fshift+i_shift_offset); |
1558 | |
1559 | ggid = gid[iidx]; |
1560 | /* Update potential energies */ |
1561 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
1562 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
1563 | |
1564 | /* Increment number of inner iterations */ |
1565 | inneriter += j_index_end - j_index_start; |
1566 | |
1567 | /* Outer loop uses 26 flops */ |
1568 | } |
1569 | |
1570 | /* Increment number of outer iterations */ |
1571 | outeriter += nri; |
1572 | |
1573 | /* Update outer/inner flops */ |
1574 | |
1575 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*489)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4W4_VF] += outeriter*26 + inneriter*489; |
1576 | } |
1577 | /* |
1578 | * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4W4_F_sse4_1_single |
1579 | * Electrostatics interaction: Ewald |
1580 | * VdW interaction: LJEwald |
1581 | * Geometry: Water4-Water4 |
1582 | * Calculate force/pot: Force |
1583 | */ |
1584 | void |
1585 | nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4W4_F_sse4_1_single |
1586 | (t_nblist * gmx_restrict nlist, |
1587 | rvec * gmx_restrict xx, |
1588 | rvec * gmx_restrict ff, |
1589 | t_forcerec * gmx_restrict fr, |
1590 | t_mdatoms * gmx_restrict mdatoms, |
1591 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
1592 | t_nrnb * gmx_restrict nrnb) |
1593 | { |
1594 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
1595 | * just 0 for non-waters. |
1596 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
1597 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
1598 | */ |
1599 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
1600 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
1601 | int jnrA,jnrB,jnrC,jnrD; |
1602 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
1603 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
1604 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
1605 | real rcutoff_scalar; |
1606 | real *shiftvec,*fshift,*x,*f; |
1607 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
1608 | real scratch[4*DIM3]; |
1609 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
1610 | int vdwioffset0; |
1611 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
1612 | int vdwioffset1; |
1613 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
1614 | int vdwioffset2; |
1615 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
1616 | int vdwioffset3; |
1617 | __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
1618 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
1619 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
1620 | int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D; |
1621 | __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
1622 | int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D; |
1623 | __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
1624 | int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D; |
1625 | __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3; |
1626 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
1627 | __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11; |
1628 | __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12; |
1629 | __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13; |
1630 | __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21; |
1631 | __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22; |
1632 | __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23; |
1633 | __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31; |
1634 | __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32; |
1635 | __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33; |
1636 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
1637 | real *charge; |
1638 | int nvdwtype; |
1639 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
1640 | int *vdwtype; |
1641 | real *vdwparam; |
1642 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
1643 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
1644 | __m128 c6grid_00; |
1645 | __m128 c6grid_11; |
1646 | __m128 c6grid_12; |
1647 | __m128 c6grid_13; |
1648 | __m128 c6grid_21; |
1649 | __m128 c6grid_22; |
1650 | __m128 c6grid_23; |
1651 | __m128 c6grid_31; |
1652 | __m128 c6grid_32; |
1653 | __m128 c6grid_33; |
1654 | __m128 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald; |
1655 | real *vdwgridparam; |
1656 | __m128 one_half = _mm_set1_ps(0.5); |
1657 | __m128 minus_one = _mm_set1_ps(-1.0); |
1658 | __m128i ewitab; |
1659 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
1660 | real *ewtab; |
1661 | __m128 dummy_mask,cutoff_mask; |
1662 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
1663 | __m128 one = _mm_set1_ps(1.0); |
1664 | __m128 two = _mm_set1_ps(2.0); |
1665 | x = xx[0]; |
1666 | f = ff[0]; |
1667 | |
1668 | nri = nlist->nri; |
1669 | iinr = nlist->iinr; |
1670 | jindex = nlist->jindex; |
1671 | jjnr = nlist->jjnr; |
1672 | shiftidx = nlist->shift; |
1673 | gid = nlist->gid; |
1674 | shiftvec = fr->shift_vec[0]; |
1675 | fshift = fr->fshift[0]; |
1676 | facel = _mm_set1_ps(fr->epsfac); |
1677 | charge = mdatoms->chargeA; |
1678 | nvdwtype = fr->ntype; |
1679 | vdwparam = fr->nbfp; |
1680 | vdwtype = mdatoms->typeA; |
1681 | vdwgridparam = fr->ljpme_c6grid; |
1682 | sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald); |
Value stored to 'sh_lj_ewald' is never read | |
1683 | ewclj = _mm_set1_ps(fr->ewaldcoeff_lj); |
1684 | ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj)); |
1685 | |
1686 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
1687 | ewtab = fr->ic->tabq_coul_F; |
1688 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
1689 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
1690 | |
1691 | /* Setup water-specific parameters */ |
1692 | inr = nlist->iinr[0]; |
1693 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
1694 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
1695 | iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3])); |
1696 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
1697 | |
1698 | jq1 = _mm_set1_ps(charge[inr+1]); |
1699 | jq2 = _mm_set1_ps(charge[inr+2]); |
1700 | jq3 = _mm_set1_ps(charge[inr+3]); |
1701 | vdwjidx0A = 2*vdwtype[inr+0]; |
1702 | c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]); |
1703 | c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]); |
1704 | c6grid_00 = _mm_set1_ps(vdwgridparam[vdwioffset0+vdwjidx0A]); |
1705 | qq11 = _mm_mul_ps(iq1,jq1); |
1706 | qq12 = _mm_mul_ps(iq1,jq2); |
1707 | qq13 = _mm_mul_ps(iq1,jq3); |
1708 | qq21 = _mm_mul_ps(iq2,jq1); |
1709 | qq22 = _mm_mul_ps(iq2,jq2); |
1710 | qq23 = _mm_mul_ps(iq2,jq3); |
1711 | qq31 = _mm_mul_ps(iq3,jq1); |
1712 | qq32 = _mm_mul_ps(iq3,jq2); |
1713 | qq33 = _mm_mul_ps(iq3,jq3); |
1714 | |
1715 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
1716 | rcutoff_scalar = fr->rcoulomb; |
1717 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
1718 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
1719 | |
1720 | sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6); |
1721 | rvdw = _mm_set1_ps(fr->rvdw); |
1722 | |
1723 | /* Avoid stupid compiler warnings */ |
1724 | jnrA = jnrB = jnrC = jnrD = 0; |
1725 | j_coord_offsetA = 0; |
1726 | j_coord_offsetB = 0; |
1727 | j_coord_offsetC = 0; |
1728 | j_coord_offsetD = 0; |
1729 | |
1730 | outeriter = 0; |
1731 | inneriter = 0; |
1732 | |
1733 | for(iidx=0;iidx<4*DIM3;iidx++) |
1734 | { |
1735 | scratch[iidx] = 0.0; |
1736 | } |
1737 | |
1738 | /* Start outer loop over neighborlists */ |
1739 | for(iidx=0; iidx<nri; iidx++) |
1740 | { |
1741 | /* Load shift vector for this list */ |
1742 | i_shift_offset = DIM3*shiftidx[iidx]; |
1743 | |
1744 | /* Load limits for loop over neighbors */ |
1745 | j_index_start = jindex[iidx]; |
1746 | j_index_end = jindex[iidx+1]; |
1747 | |
1748 | /* Get outer coordinate index */ |
1749 | inr = iinr[iidx]; |
1750 | i_coord_offset = DIM3*inr; |
1751 | |
1752 | /* Load i particle coords and add shift vector */ |
1753 | gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
1754 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3); |
1755 | |
1756 | fix0 = _mm_setzero_ps(); |
1757 | fiy0 = _mm_setzero_ps(); |
1758 | fiz0 = _mm_setzero_ps(); |
1759 | fix1 = _mm_setzero_ps(); |
1760 | fiy1 = _mm_setzero_ps(); |
1761 | fiz1 = _mm_setzero_ps(); |
1762 | fix2 = _mm_setzero_ps(); |
1763 | fiy2 = _mm_setzero_ps(); |
1764 | fiz2 = _mm_setzero_ps(); |
1765 | fix3 = _mm_setzero_ps(); |
1766 | fiy3 = _mm_setzero_ps(); |
1767 | fiz3 = _mm_setzero_ps(); |
1768 | |
1769 | /* Start inner kernel loop */ |
1770 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
1771 | { |
1772 | |
1773 | /* Get j neighbor index, and coordinate index */ |
1774 | jnrA = jjnr[jidx]; |
1775 | jnrB = jjnr[jidx+1]; |
1776 | jnrC = jjnr[jidx+2]; |
1777 | jnrD = jjnr[jidx+3]; |
1778 | j_coord_offsetA = DIM3*jnrA; |
1779 | j_coord_offsetB = DIM3*jnrB; |
1780 | j_coord_offsetC = DIM3*jnrC; |
1781 | j_coord_offsetD = DIM3*jnrD; |
1782 | |
1783 | /* load j atom coordinates */ |
1784 | gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
1785 | x+j_coord_offsetC,x+j_coord_offsetD, |
1786 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2, |
1787 | &jy2,&jz2,&jx3,&jy3,&jz3); |
1788 | |
1789 | /* Calculate displacement vector */ |
1790 | dx00 = _mm_sub_ps(ix0,jx0); |
1791 | dy00 = _mm_sub_ps(iy0,jy0); |
1792 | dz00 = _mm_sub_ps(iz0,jz0); |
1793 | dx11 = _mm_sub_ps(ix1,jx1); |
1794 | dy11 = _mm_sub_ps(iy1,jy1); |
1795 | dz11 = _mm_sub_ps(iz1,jz1); |
1796 | dx12 = _mm_sub_ps(ix1,jx2); |
1797 | dy12 = _mm_sub_ps(iy1,jy2); |
1798 | dz12 = _mm_sub_ps(iz1,jz2); |
1799 | dx13 = _mm_sub_ps(ix1,jx3); |
1800 | dy13 = _mm_sub_ps(iy1,jy3); |
1801 | dz13 = _mm_sub_ps(iz1,jz3); |
1802 | dx21 = _mm_sub_ps(ix2,jx1); |
1803 | dy21 = _mm_sub_ps(iy2,jy1); |
1804 | dz21 = _mm_sub_ps(iz2,jz1); |
1805 | dx22 = _mm_sub_ps(ix2,jx2); |
1806 | dy22 = _mm_sub_ps(iy2,jy2); |
1807 | dz22 = _mm_sub_ps(iz2,jz2); |
1808 | dx23 = _mm_sub_ps(ix2,jx3); |
1809 | dy23 = _mm_sub_ps(iy2,jy3); |
1810 | dz23 = _mm_sub_ps(iz2,jz3); |
1811 | dx31 = _mm_sub_ps(ix3,jx1); |
1812 | dy31 = _mm_sub_ps(iy3,jy1); |
1813 | dz31 = _mm_sub_ps(iz3,jz1); |
1814 | dx32 = _mm_sub_ps(ix3,jx2); |
1815 | dy32 = _mm_sub_ps(iy3,jy2); |
1816 | dz32 = _mm_sub_ps(iz3,jz2); |
1817 | dx33 = _mm_sub_ps(ix3,jx3); |
1818 | dy33 = _mm_sub_ps(iy3,jy3); |
1819 | dz33 = _mm_sub_ps(iz3,jz3); |
1820 | |
1821 | /* Calculate squared distance and things based on it */ |
1822 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
1823 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
1824 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
1825 | rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13); |
1826 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
1827 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
1828 | rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23); |
1829 | rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31); |
1830 | rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32); |
1831 | rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33); |
1832 | |
1833 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
1834 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
1835 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
1836 | rinv13 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq13); |
1837 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
1838 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
1839 | rinv23 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq23); |
1840 | rinv31 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq31); |
1841 | rinv32 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq32); |
1842 | rinv33 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq33); |
1843 | |
1844 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
1845 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
1846 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
1847 | rinvsq13 = _mm_mul_ps(rinv13,rinv13); |
1848 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
1849 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
1850 | rinvsq23 = _mm_mul_ps(rinv23,rinv23); |
1851 | rinvsq31 = _mm_mul_ps(rinv31,rinv31); |
1852 | rinvsq32 = _mm_mul_ps(rinv32,rinv32); |
1853 | rinvsq33 = _mm_mul_ps(rinv33,rinv33); |
1854 | |
1855 | fjx0 = _mm_setzero_ps(); |
1856 | fjy0 = _mm_setzero_ps(); |
1857 | fjz0 = _mm_setzero_ps(); |
1858 | fjx1 = _mm_setzero_ps(); |
1859 | fjy1 = _mm_setzero_ps(); |
1860 | fjz1 = _mm_setzero_ps(); |
1861 | fjx2 = _mm_setzero_ps(); |
1862 | fjy2 = _mm_setzero_ps(); |
1863 | fjz2 = _mm_setzero_ps(); |
1864 | fjx3 = _mm_setzero_ps(); |
1865 | fjy3 = _mm_setzero_ps(); |
1866 | fjz3 = _mm_setzero_ps(); |
1867 | |
1868 | /************************** |
1869 | * CALCULATE INTERACTIONS * |
1870 | **************************/ |
1871 | |
1872 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
1873 | { |
1874 | |
1875 | r00 = _mm_mul_ps(rsq00,rinv00); |
1876 | |
1877 | /* Analytical LJ-PME */ |
1878 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
1879 | ewcljrsq = _mm_mul_ps(ewclj2,rsq00); |
1880 | ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2)); |
1881 | exponent = gmx_simd_exp_rgmx_simd_exp_f(ewcljrsq); |
1882 | /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */ |
1883 | poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half))); |
1884 | /* f6A = 6 * C6grid * (1 - poly) */ |
1885 | f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly)); |
1886 | /* f6B = C6grid * exponent * beta^6 */ |
1887 | f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6)); |
1888 | /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */ |
1889 | fvdw = _mm_mul_ps(_mm_add_ps(_mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),_mm_sub_ps(c6_00,f6A)),rinvsix),f6B),rinvsq00); |
1890 | |
1891 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
1892 | |
1893 | fscal = fvdw; |
1894 | |
1895 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1896 | |
1897 | /* Calculate temporary vectorial force */ |
1898 | tx = _mm_mul_ps(fscal,dx00); |
1899 | ty = _mm_mul_ps(fscal,dy00); |
1900 | tz = _mm_mul_ps(fscal,dz00); |
1901 | |
1902 | /* Update vectorial force */ |
1903 | fix0 = _mm_add_ps(fix0,tx); |
1904 | fiy0 = _mm_add_ps(fiy0,ty); |
1905 | fiz0 = _mm_add_ps(fiz0,tz); |
1906 | |
1907 | fjx0 = _mm_add_ps(fjx0,tx); |
1908 | fjy0 = _mm_add_ps(fjy0,ty); |
1909 | fjz0 = _mm_add_ps(fjz0,tz); |
1910 | |
1911 | } |
1912 | |
1913 | /************************** |
1914 | * CALCULATE INTERACTIONS * |
1915 | **************************/ |
1916 | |
1917 | if (gmx_mm_any_lt(rsq11,rcutoff2)) |
1918 | { |
1919 | |
1920 | r11 = _mm_mul_ps(rsq11,rinv11); |
1921 | |
1922 | /* EWALD ELECTROSTATICS */ |
1923 | |
1924 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1925 | ewrt = _mm_mul_ps(r11,ewtabscale); |
1926 | ewitab = _mm_cvttps_epi32(ewrt); |
1927 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1928 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
1929 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
1930 | &ewtabF,&ewtabFn); |
1931 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1932 | felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec)); |
1933 | |
1934 | cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2); |
1935 | |
1936 | fscal = felec; |
1937 | |
1938 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1939 | |
1940 | /* Calculate temporary vectorial force */ |
1941 | tx = _mm_mul_ps(fscal,dx11); |
1942 | ty = _mm_mul_ps(fscal,dy11); |
1943 | tz = _mm_mul_ps(fscal,dz11); |
1944 | |
1945 | /* Update vectorial force */ |
1946 | fix1 = _mm_add_ps(fix1,tx); |
1947 | fiy1 = _mm_add_ps(fiy1,ty); |
1948 | fiz1 = _mm_add_ps(fiz1,tz); |
1949 | |
1950 | fjx1 = _mm_add_ps(fjx1,tx); |
1951 | fjy1 = _mm_add_ps(fjy1,ty); |
1952 | fjz1 = _mm_add_ps(fjz1,tz); |
1953 | |
1954 | } |
1955 | |
1956 | /************************** |
1957 | * CALCULATE INTERACTIONS * |
1958 | **************************/ |
1959 | |
1960 | if (gmx_mm_any_lt(rsq12,rcutoff2)) |
1961 | { |
1962 | |
1963 | r12 = _mm_mul_ps(rsq12,rinv12); |
1964 | |
1965 | /* EWALD ELECTROSTATICS */ |
1966 | |
1967 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1968 | ewrt = _mm_mul_ps(r12,ewtabscale); |
1969 | ewitab = _mm_cvttps_epi32(ewrt); |
1970 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1971 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
1972 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
1973 | &ewtabF,&ewtabFn); |
1974 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1975 | felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec)); |
1976 | |
1977 | cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2); |
1978 | |
1979 | fscal = felec; |
1980 | |
1981 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1982 | |
1983 | /* Calculate temporary vectorial force */ |
1984 | tx = _mm_mul_ps(fscal,dx12); |
1985 | ty = _mm_mul_ps(fscal,dy12); |
1986 | tz = _mm_mul_ps(fscal,dz12); |
1987 | |
1988 | /* Update vectorial force */ |
1989 | fix1 = _mm_add_ps(fix1,tx); |
1990 | fiy1 = _mm_add_ps(fiy1,ty); |
1991 | fiz1 = _mm_add_ps(fiz1,tz); |
1992 | |
1993 | fjx2 = _mm_add_ps(fjx2,tx); |
1994 | fjy2 = _mm_add_ps(fjy2,ty); |
1995 | fjz2 = _mm_add_ps(fjz2,tz); |
1996 | |
1997 | } |
1998 | |
1999 | /************************** |
2000 | * CALCULATE INTERACTIONS * |
2001 | **************************/ |
2002 | |
2003 | if (gmx_mm_any_lt(rsq13,rcutoff2)) |
2004 | { |
2005 | |
2006 | r13 = _mm_mul_ps(rsq13,rinv13); |
2007 | |
2008 | /* EWALD ELECTROSTATICS */ |
2009 | |
2010 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2011 | ewrt = _mm_mul_ps(r13,ewtabscale); |
2012 | ewitab = _mm_cvttps_epi32(ewrt); |
2013 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2014 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
2015 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
2016 | &ewtabF,&ewtabFn); |
2017 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2018 | felec = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec)); |
2019 | |
2020 | cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2); |
2021 | |
2022 | fscal = felec; |
2023 | |
2024 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2025 | |
2026 | /* Calculate temporary vectorial force */ |
2027 | tx = _mm_mul_ps(fscal,dx13); |
2028 | ty = _mm_mul_ps(fscal,dy13); |
2029 | tz = _mm_mul_ps(fscal,dz13); |
2030 | |
2031 | /* Update vectorial force */ |
2032 | fix1 = _mm_add_ps(fix1,tx); |
2033 | fiy1 = _mm_add_ps(fiy1,ty); |
2034 | fiz1 = _mm_add_ps(fiz1,tz); |
2035 | |
2036 | fjx3 = _mm_add_ps(fjx3,tx); |
2037 | fjy3 = _mm_add_ps(fjy3,ty); |
2038 | fjz3 = _mm_add_ps(fjz3,tz); |
2039 | |
2040 | } |
2041 | |
2042 | /************************** |
2043 | * CALCULATE INTERACTIONS * |
2044 | **************************/ |
2045 | |
2046 | if (gmx_mm_any_lt(rsq21,rcutoff2)) |
2047 | { |
2048 | |
2049 | r21 = _mm_mul_ps(rsq21,rinv21); |
2050 | |
2051 | /* EWALD ELECTROSTATICS */ |
2052 | |
2053 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2054 | ewrt = _mm_mul_ps(r21,ewtabscale); |
2055 | ewitab = _mm_cvttps_epi32(ewrt); |
2056 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2057 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
2058 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
2059 | &ewtabF,&ewtabFn); |
2060 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2061 | felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec)); |
2062 | |
2063 | cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2); |
2064 | |
2065 | fscal = felec; |
2066 | |
2067 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2068 | |
2069 | /* Calculate temporary vectorial force */ |
2070 | tx = _mm_mul_ps(fscal,dx21); |
2071 | ty = _mm_mul_ps(fscal,dy21); |
2072 | tz = _mm_mul_ps(fscal,dz21); |
2073 | |
2074 | /* Update vectorial force */ |
2075 | fix2 = _mm_add_ps(fix2,tx); |
2076 | fiy2 = _mm_add_ps(fiy2,ty); |
2077 | fiz2 = _mm_add_ps(fiz2,tz); |
2078 | |
2079 | fjx1 = _mm_add_ps(fjx1,tx); |
2080 | fjy1 = _mm_add_ps(fjy1,ty); |
2081 | fjz1 = _mm_add_ps(fjz1,tz); |
2082 | |
2083 | } |
2084 | |
2085 | /************************** |
2086 | * CALCULATE INTERACTIONS * |
2087 | **************************/ |
2088 | |
2089 | if (gmx_mm_any_lt(rsq22,rcutoff2)) |
2090 | { |
2091 | |
2092 | r22 = _mm_mul_ps(rsq22,rinv22); |
2093 | |
2094 | /* EWALD ELECTROSTATICS */ |
2095 | |
2096 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2097 | ewrt = _mm_mul_ps(r22,ewtabscale); |
2098 | ewitab = _mm_cvttps_epi32(ewrt); |
2099 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2100 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
2101 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
2102 | &ewtabF,&ewtabFn); |
2103 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2104 | felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec)); |
2105 | |
2106 | cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2); |
2107 | |
2108 | fscal = felec; |
2109 | |
2110 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2111 | |
2112 | /* Calculate temporary vectorial force */ |
2113 | tx = _mm_mul_ps(fscal,dx22); |
2114 | ty = _mm_mul_ps(fscal,dy22); |
2115 | tz = _mm_mul_ps(fscal,dz22); |
2116 | |
2117 | /* Update vectorial force */ |
2118 | fix2 = _mm_add_ps(fix2,tx); |
2119 | fiy2 = _mm_add_ps(fiy2,ty); |
2120 | fiz2 = _mm_add_ps(fiz2,tz); |
2121 | |
2122 | fjx2 = _mm_add_ps(fjx2,tx); |
2123 | fjy2 = _mm_add_ps(fjy2,ty); |
2124 | fjz2 = _mm_add_ps(fjz2,tz); |
2125 | |
2126 | } |
2127 | |
2128 | /************************** |
2129 | * CALCULATE INTERACTIONS * |
2130 | **************************/ |
2131 | |
2132 | if (gmx_mm_any_lt(rsq23,rcutoff2)) |
2133 | { |
2134 | |
2135 | r23 = _mm_mul_ps(rsq23,rinv23); |
2136 | |
2137 | /* EWALD ELECTROSTATICS */ |
2138 | |
2139 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2140 | ewrt = _mm_mul_ps(r23,ewtabscale); |
2141 | ewitab = _mm_cvttps_epi32(ewrt); |
2142 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2143 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
2144 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
2145 | &ewtabF,&ewtabFn); |
2146 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2147 | felec = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec)); |
2148 | |
2149 | cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2); |
2150 | |
2151 | fscal = felec; |
2152 | |
2153 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2154 | |
2155 | /* Calculate temporary vectorial force */ |
2156 | tx = _mm_mul_ps(fscal,dx23); |
2157 | ty = _mm_mul_ps(fscal,dy23); |
2158 | tz = _mm_mul_ps(fscal,dz23); |
2159 | |
2160 | /* Update vectorial force */ |
2161 | fix2 = _mm_add_ps(fix2,tx); |
2162 | fiy2 = _mm_add_ps(fiy2,ty); |
2163 | fiz2 = _mm_add_ps(fiz2,tz); |
2164 | |
2165 | fjx3 = _mm_add_ps(fjx3,tx); |
2166 | fjy3 = _mm_add_ps(fjy3,ty); |
2167 | fjz3 = _mm_add_ps(fjz3,tz); |
2168 | |
2169 | } |
2170 | |
2171 | /************************** |
2172 | * CALCULATE INTERACTIONS * |
2173 | **************************/ |
2174 | |
2175 | if (gmx_mm_any_lt(rsq31,rcutoff2)) |
2176 | { |
2177 | |
2178 | r31 = _mm_mul_ps(rsq31,rinv31); |
2179 | |
2180 | /* EWALD ELECTROSTATICS */ |
2181 | |
2182 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2183 | ewrt = _mm_mul_ps(r31,ewtabscale); |
2184 | ewitab = _mm_cvttps_epi32(ewrt); |
2185 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2186 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
2187 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
2188 | &ewtabF,&ewtabFn); |
2189 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2190 | felec = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec)); |
2191 | |
2192 | cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2); |
2193 | |
2194 | fscal = felec; |
2195 | |
2196 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2197 | |
2198 | /* Calculate temporary vectorial force */ |
2199 | tx = _mm_mul_ps(fscal,dx31); |
2200 | ty = _mm_mul_ps(fscal,dy31); |
2201 | tz = _mm_mul_ps(fscal,dz31); |
2202 | |
2203 | /* Update vectorial force */ |
2204 | fix3 = _mm_add_ps(fix3,tx); |
2205 | fiy3 = _mm_add_ps(fiy3,ty); |
2206 | fiz3 = _mm_add_ps(fiz3,tz); |
2207 | |
2208 | fjx1 = _mm_add_ps(fjx1,tx); |
2209 | fjy1 = _mm_add_ps(fjy1,ty); |
2210 | fjz1 = _mm_add_ps(fjz1,tz); |
2211 | |
2212 | } |
2213 | |
2214 | /************************** |
2215 | * CALCULATE INTERACTIONS * |
2216 | **************************/ |
2217 | |
2218 | if (gmx_mm_any_lt(rsq32,rcutoff2)) |
2219 | { |
2220 | |
2221 | r32 = _mm_mul_ps(rsq32,rinv32); |
2222 | |
2223 | /* EWALD ELECTROSTATICS */ |
2224 | |
2225 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2226 | ewrt = _mm_mul_ps(r32,ewtabscale); |
2227 | ewitab = _mm_cvttps_epi32(ewrt); |
2228 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2229 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
2230 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
2231 | &ewtabF,&ewtabFn); |
2232 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2233 | felec = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec)); |
2234 | |
2235 | cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2); |
2236 | |
2237 | fscal = felec; |
2238 | |
2239 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2240 | |
2241 | /* Calculate temporary vectorial force */ |
2242 | tx = _mm_mul_ps(fscal,dx32); |
2243 | ty = _mm_mul_ps(fscal,dy32); |
2244 | tz = _mm_mul_ps(fscal,dz32); |
2245 | |
2246 | /* Update vectorial force */ |
2247 | fix3 = _mm_add_ps(fix3,tx); |
2248 | fiy3 = _mm_add_ps(fiy3,ty); |
2249 | fiz3 = _mm_add_ps(fiz3,tz); |
2250 | |
2251 | fjx2 = _mm_add_ps(fjx2,tx); |
2252 | fjy2 = _mm_add_ps(fjy2,ty); |
2253 | fjz2 = _mm_add_ps(fjz2,tz); |
2254 | |
2255 | } |
2256 | |
2257 | /************************** |
2258 | * CALCULATE INTERACTIONS * |
2259 | **************************/ |
2260 | |
2261 | if (gmx_mm_any_lt(rsq33,rcutoff2)) |
2262 | { |
2263 | |
2264 | r33 = _mm_mul_ps(rsq33,rinv33); |
2265 | |
2266 | /* EWALD ELECTROSTATICS */ |
2267 | |
2268 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2269 | ewrt = _mm_mul_ps(r33,ewtabscale); |
2270 | ewitab = _mm_cvttps_epi32(ewrt); |
2271 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2272 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
2273 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
2274 | &ewtabF,&ewtabFn); |
2275 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2276 | felec = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec)); |
2277 | |
2278 | cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2); |
2279 | |
2280 | fscal = felec; |
2281 | |
2282 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2283 | |
2284 | /* Calculate temporary vectorial force */ |
2285 | tx = _mm_mul_ps(fscal,dx33); |
2286 | ty = _mm_mul_ps(fscal,dy33); |
2287 | tz = _mm_mul_ps(fscal,dz33); |
2288 | |
2289 | /* Update vectorial force */ |
2290 | fix3 = _mm_add_ps(fix3,tx); |
2291 | fiy3 = _mm_add_ps(fiy3,ty); |
2292 | fiz3 = _mm_add_ps(fiz3,tz); |
2293 | |
2294 | fjx3 = _mm_add_ps(fjx3,tx); |
2295 | fjy3 = _mm_add_ps(fjy3,ty); |
2296 | fjz3 = _mm_add_ps(fjz3,tz); |
2297 | |
2298 | } |
2299 | |
2300 | fjptrA = f+j_coord_offsetA; |
2301 | fjptrB = f+j_coord_offsetB; |
2302 | fjptrC = f+j_coord_offsetC; |
2303 | fjptrD = f+j_coord_offsetD; |
2304 | |
2305 | gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
2306 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1, |
2307 | fjx2,fjy2,fjz2,fjx3,fjy3,fjz3); |
2308 | |
2309 | /* Inner loop uses 403 flops */ |
2310 | } |
2311 | |
2312 | if(jidx<j_index_end) |
2313 | { |
2314 | |
2315 | /* Get j neighbor index, and coordinate index */ |
2316 | jnrlistA = jjnr[jidx]; |
2317 | jnrlistB = jjnr[jidx+1]; |
2318 | jnrlistC = jjnr[jidx+2]; |
2319 | jnrlistD = jjnr[jidx+3]; |
2320 | /* Sign of each element will be negative for non-real atoms. |
2321 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
2322 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
2323 | */ |
2324 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
2325 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
2326 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
2327 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
2328 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
2329 | j_coord_offsetA = DIM3*jnrA; |
2330 | j_coord_offsetB = DIM3*jnrB; |
2331 | j_coord_offsetC = DIM3*jnrC; |
2332 | j_coord_offsetD = DIM3*jnrD; |
2333 | |
2334 | /* load j atom coordinates */ |
2335 | gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
2336 | x+j_coord_offsetC,x+j_coord_offsetD, |
2337 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2, |
2338 | &jy2,&jz2,&jx3,&jy3,&jz3); |
2339 | |
2340 | /* Calculate displacement vector */ |
2341 | dx00 = _mm_sub_ps(ix0,jx0); |
2342 | dy00 = _mm_sub_ps(iy0,jy0); |
2343 | dz00 = _mm_sub_ps(iz0,jz0); |
2344 | dx11 = _mm_sub_ps(ix1,jx1); |
2345 | dy11 = _mm_sub_ps(iy1,jy1); |
2346 | dz11 = _mm_sub_ps(iz1,jz1); |
2347 | dx12 = _mm_sub_ps(ix1,jx2); |
2348 | dy12 = _mm_sub_ps(iy1,jy2); |
2349 | dz12 = _mm_sub_ps(iz1,jz2); |
2350 | dx13 = _mm_sub_ps(ix1,jx3); |
2351 | dy13 = _mm_sub_ps(iy1,jy3); |
2352 | dz13 = _mm_sub_ps(iz1,jz3); |
2353 | dx21 = _mm_sub_ps(ix2,jx1); |
2354 | dy21 = _mm_sub_ps(iy2,jy1); |
2355 | dz21 = _mm_sub_ps(iz2,jz1); |
2356 | dx22 = _mm_sub_ps(ix2,jx2); |
2357 | dy22 = _mm_sub_ps(iy2,jy2); |
2358 | dz22 = _mm_sub_ps(iz2,jz2); |
2359 | dx23 = _mm_sub_ps(ix2,jx3); |
2360 | dy23 = _mm_sub_ps(iy2,jy3); |
2361 | dz23 = _mm_sub_ps(iz2,jz3); |
2362 | dx31 = _mm_sub_ps(ix3,jx1); |
2363 | dy31 = _mm_sub_ps(iy3,jy1); |
2364 | dz31 = _mm_sub_ps(iz3,jz1); |
2365 | dx32 = _mm_sub_ps(ix3,jx2); |
2366 | dy32 = _mm_sub_ps(iy3,jy2); |
2367 | dz32 = _mm_sub_ps(iz3,jz2); |
2368 | dx33 = _mm_sub_ps(ix3,jx3); |
2369 | dy33 = _mm_sub_ps(iy3,jy3); |
2370 | dz33 = _mm_sub_ps(iz3,jz3); |
2371 | |
2372 | /* Calculate squared distance and things based on it */ |
2373 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
2374 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
2375 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
2376 | rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13); |
2377 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
2378 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
2379 | rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23); |
2380 | rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31); |
2381 | rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32); |
2382 | rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33); |
2383 | |
2384 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
2385 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
2386 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
2387 | rinv13 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq13); |
2388 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
2389 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
2390 | rinv23 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq23); |
2391 | rinv31 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq31); |
2392 | rinv32 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq32); |
2393 | rinv33 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq33); |
2394 | |
2395 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
2396 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
2397 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
2398 | rinvsq13 = _mm_mul_ps(rinv13,rinv13); |
2399 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
2400 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
2401 | rinvsq23 = _mm_mul_ps(rinv23,rinv23); |
2402 | rinvsq31 = _mm_mul_ps(rinv31,rinv31); |
2403 | rinvsq32 = _mm_mul_ps(rinv32,rinv32); |
2404 | rinvsq33 = _mm_mul_ps(rinv33,rinv33); |
2405 | |
2406 | fjx0 = _mm_setzero_ps(); |
2407 | fjy0 = _mm_setzero_ps(); |
2408 | fjz0 = _mm_setzero_ps(); |
2409 | fjx1 = _mm_setzero_ps(); |
2410 | fjy1 = _mm_setzero_ps(); |
2411 | fjz1 = _mm_setzero_ps(); |
2412 | fjx2 = _mm_setzero_ps(); |
2413 | fjy2 = _mm_setzero_ps(); |
2414 | fjz2 = _mm_setzero_ps(); |
2415 | fjx3 = _mm_setzero_ps(); |
2416 | fjy3 = _mm_setzero_ps(); |
2417 | fjz3 = _mm_setzero_ps(); |
2418 | |
2419 | /************************** |
2420 | * CALCULATE INTERACTIONS * |
2421 | **************************/ |
2422 | |
2423 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
2424 | { |
2425 | |
2426 | r00 = _mm_mul_ps(rsq00,rinv00); |
2427 | r00 = _mm_andnot_ps(dummy_mask,r00); |
2428 | |
2429 | /* Analytical LJ-PME */ |
2430 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
2431 | ewcljrsq = _mm_mul_ps(ewclj2,rsq00); |
2432 | ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2)); |
2433 | exponent = gmx_simd_exp_rgmx_simd_exp_f(ewcljrsq); |
2434 | /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */ |
2435 | poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half))); |
2436 | /* f6A = 6 * C6grid * (1 - poly) */ |
2437 | f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly)); |
2438 | /* f6B = C6grid * exponent * beta^6 */ |
2439 | f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6)); |
2440 | /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */ |
2441 | fvdw = _mm_mul_ps(_mm_add_ps(_mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),_mm_sub_ps(c6_00,f6A)),rinvsix),f6B),rinvsq00); |
2442 | |
2443 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
2444 | |
2445 | fscal = fvdw; |
2446 | |
2447 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2448 | |
2449 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2450 | |
2451 | /* Calculate temporary vectorial force */ |
2452 | tx = _mm_mul_ps(fscal,dx00); |
2453 | ty = _mm_mul_ps(fscal,dy00); |
2454 | tz = _mm_mul_ps(fscal,dz00); |
2455 | |
2456 | /* Update vectorial force */ |
2457 | fix0 = _mm_add_ps(fix0,tx); |
2458 | fiy0 = _mm_add_ps(fiy0,ty); |
2459 | fiz0 = _mm_add_ps(fiz0,tz); |
2460 | |
2461 | fjx0 = _mm_add_ps(fjx0,tx); |
2462 | fjy0 = _mm_add_ps(fjy0,ty); |
2463 | fjz0 = _mm_add_ps(fjz0,tz); |
2464 | |
2465 | } |
2466 | |
2467 | /************************** |
2468 | * CALCULATE INTERACTIONS * |
2469 | **************************/ |
2470 | |
2471 | if (gmx_mm_any_lt(rsq11,rcutoff2)) |
2472 | { |
2473 | |
2474 | r11 = _mm_mul_ps(rsq11,rinv11); |
2475 | r11 = _mm_andnot_ps(dummy_mask,r11); |
2476 | |
2477 | /* EWALD ELECTROSTATICS */ |
2478 | |
2479 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2480 | ewrt = _mm_mul_ps(r11,ewtabscale); |
2481 | ewitab = _mm_cvttps_epi32(ewrt); |
2482 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2483 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
2484 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
2485 | &ewtabF,&ewtabFn); |
2486 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2487 | felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec)); |
2488 | |
2489 | cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2); |
2490 | |
2491 | fscal = felec; |
2492 | |
2493 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2494 | |
2495 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2496 | |
2497 | /* Calculate temporary vectorial force */ |
2498 | tx = _mm_mul_ps(fscal,dx11); |
2499 | ty = _mm_mul_ps(fscal,dy11); |
2500 | tz = _mm_mul_ps(fscal,dz11); |
2501 | |
2502 | /* Update vectorial force */ |
2503 | fix1 = _mm_add_ps(fix1,tx); |
2504 | fiy1 = _mm_add_ps(fiy1,ty); |
2505 | fiz1 = _mm_add_ps(fiz1,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(rsq12,rcutoff2)) |
2518 | { |
2519 | |
2520 | r12 = _mm_mul_ps(rsq12,rinv12); |
2521 | r12 = _mm_andnot_ps(dummy_mask,r12); |
2522 | |
2523 | /* EWALD ELECTROSTATICS */ |
2524 | |
2525 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2526 | ewrt = _mm_mul_ps(r12,ewtabscale); |
2527 | ewitab = _mm_cvttps_epi32(ewrt); |
2528 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2529 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
2530 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
2531 | &ewtabF,&ewtabFn); |
2532 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2533 | felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec)); |
2534 | |
2535 | cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2); |
2536 | |
2537 | fscal = felec; |
2538 | |
2539 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2540 | |
2541 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2542 | |
2543 | /* Calculate temporary vectorial force */ |
2544 | tx = _mm_mul_ps(fscal,dx12); |
2545 | ty = _mm_mul_ps(fscal,dy12); |
2546 | tz = _mm_mul_ps(fscal,dz12); |
2547 | |
2548 | /* Update vectorial force */ |
2549 | fix1 = _mm_add_ps(fix1,tx); |
2550 | fiy1 = _mm_add_ps(fiy1,ty); |
2551 | fiz1 = _mm_add_ps(fiz1,tz); |
2552 | |
2553 | fjx2 = _mm_add_ps(fjx2,tx); |
2554 | fjy2 = _mm_add_ps(fjy2,ty); |
2555 | fjz2 = _mm_add_ps(fjz2,tz); |
2556 | |
2557 | } |
2558 | |
2559 | /************************** |
2560 | * CALCULATE INTERACTIONS * |
2561 | **************************/ |
2562 | |
2563 | if (gmx_mm_any_lt(rsq13,rcutoff2)) |
2564 | { |
2565 | |
2566 | r13 = _mm_mul_ps(rsq13,rinv13); |
2567 | r13 = _mm_andnot_ps(dummy_mask,r13); |
2568 | |
2569 | /* EWALD ELECTROSTATICS */ |
2570 | |
2571 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2572 | ewrt = _mm_mul_ps(r13,ewtabscale); |
2573 | ewitab = _mm_cvttps_epi32(ewrt); |
2574 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2575 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
2576 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
2577 | &ewtabF,&ewtabFn); |
2578 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2579 | felec = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec)); |
2580 | |
2581 | cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2); |
2582 | |
2583 | fscal = felec; |
2584 | |
2585 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2586 | |
2587 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2588 | |
2589 | /* Calculate temporary vectorial force */ |
2590 | tx = _mm_mul_ps(fscal,dx13); |
2591 | ty = _mm_mul_ps(fscal,dy13); |
2592 | tz = _mm_mul_ps(fscal,dz13); |
2593 | |
2594 | /* Update vectorial force */ |
2595 | fix1 = _mm_add_ps(fix1,tx); |
2596 | fiy1 = _mm_add_ps(fiy1,ty); |
2597 | fiz1 = _mm_add_ps(fiz1,tz); |
2598 | |
2599 | fjx3 = _mm_add_ps(fjx3,tx); |
2600 | fjy3 = _mm_add_ps(fjy3,ty); |
2601 | fjz3 = _mm_add_ps(fjz3,tz); |
2602 | |
2603 | } |
2604 | |
2605 | /************************** |
2606 | * CALCULATE INTERACTIONS * |
2607 | **************************/ |
2608 | |
2609 | if (gmx_mm_any_lt(rsq21,rcutoff2)) |
2610 | { |
2611 | |
2612 | r21 = _mm_mul_ps(rsq21,rinv21); |
2613 | r21 = _mm_andnot_ps(dummy_mask,r21); |
2614 | |
2615 | /* EWALD ELECTROSTATICS */ |
2616 | |
2617 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2618 | ewrt = _mm_mul_ps(r21,ewtabscale); |
2619 | ewitab = _mm_cvttps_epi32(ewrt); |
2620 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2621 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
2622 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
2623 | &ewtabF,&ewtabFn); |
2624 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2625 | felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec)); |
2626 | |
2627 | cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2); |
2628 | |
2629 | fscal = felec; |
2630 | |
2631 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2632 | |
2633 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2634 | |
2635 | /* Calculate temporary vectorial force */ |
2636 | tx = _mm_mul_ps(fscal,dx21); |
2637 | ty = _mm_mul_ps(fscal,dy21); |
2638 | tz = _mm_mul_ps(fscal,dz21); |
2639 | |
2640 | /* Update vectorial force */ |
2641 | fix2 = _mm_add_ps(fix2,tx); |
2642 | fiy2 = _mm_add_ps(fiy2,ty); |
2643 | fiz2 = _mm_add_ps(fiz2,tz); |
2644 | |
2645 | fjx1 = _mm_add_ps(fjx1,tx); |
2646 | fjy1 = _mm_add_ps(fjy1,ty); |
2647 | fjz1 = _mm_add_ps(fjz1,tz); |
2648 | |
2649 | } |
2650 | |
2651 | /************************** |
2652 | * CALCULATE INTERACTIONS * |
2653 | **************************/ |
2654 | |
2655 | if (gmx_mm_any_lt(rsq22,rcutoff2)) |
2656 | { |
2657 | |
2658 | r22 = _mm_mul_ps(rsq22,rinv22); |
2659 | r22 = _mm_andnot_ps(dummy_mask,r22); |
2660 | |
2661 | /* EWALD ELECTROSTATICS */ |
2662 | |
2663 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2664 | ewrt = _mm_mul_ps(r22,ewtabscale); |
2665 | ewitab = _mm_cvttps_epi32(ewrt); |
2666 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2667 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
2668 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
2669 | &ewtabF,&ewtabFn); |
2670 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2671 | felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec)); |
2672 | |
2673 | cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2); |
2674 | |
2675 | fscal = felec; |
2676 | |
2677 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2678 | |
2679 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2680 | |
2681 | /* Calculate temporary vectorial force */ |
2682 | tx = _mm_mul_ps(fscal,dx22); |
2683 | ty = _mm_mul_ps(fscal,dy22); |
2684 | tz = _mm_mul_ps(fscal,dz22); |
2685 | |
2686 | /* Update vectorial force */ |
2687 | fix2 = _mm_add_ps(fix2,tx); |
2688 | fiy2 = _mm_add_ps(fiy2,ty); |
2689 | fiz2 = _mm_add_ps(fiz2,tz); |
2690 | |
2691 | fjx2 = _mm_add_ps(fjx2,tx); |
2692 | fjy2 = _mm_add_ps(fjy2,ty); |
2693 | fjz2 = _mm_add_ps(fjz2,tz); |
2694 | |
2695 | } |
2696 | |
2697 | /************************** |
2698 | * CALCULATE INTERACTIONS * |
2699 | **************************/ |
2700 | |
2701 | if (gmx_mm_any_lt(rsq23,rcutoff2)) |
2702 | { |
2703 | |
2704 | r23 = _mm_mul_ps(rsq23,rinv23); |
2705 | r23 = _mm_andnot_ps(dummy_mask,r23); |
2706 | |
2707 | /* EWALD ELECTROSTATICS */ |
2708 | |
2709 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2710 | ewrt = _mm_mul_ps(r23,ewtabscale); |
2711 | ewitab = _mm_cvttps_epi32(ewrt); |
2712 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2713 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
2714 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
2715 | &ewtabF,&ewtabFn); |
2716 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2717 | felec = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec)); |
2718 | |
2719 | cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2); |
2720 | |
2721 | fscal = felec; |
2722 | |
2723 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2724 | |
2725 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2726 | |
2727 | /* Calculate temporary vectorial force */ |
2728 | tx = _mm_mul_ps(fscal,dx23); |
2729 | ty = _mm_mul_ps(fscal,dy23); |
2730 | tz = _mm_mul_ps(fscal,dz23); |
2731 | |
2732 | /* Update vectorial force */ |
2733 | fix2 = _mm_add_ps(fix2,tx); |
2734 | fiy2 = _mm_add_ps(fiy2,ty); |
2735 | fiz2 = _mm_add_ps(fiz2,tz); |
2736 | |
2737 | fjx3 = _mm_add_ps(fjx3,tx); |
2738 | fjy3 = _mm_add_ps(fjy3,ty); |
2739 | fjz3 = _mm_add_ps(fjz3,tz); |
2740 | |
2741 | } |
2742 | |
2743 | /************************** |
2744 | * CALCULATE INTERACTIONS * |
2745 | **************************/ |
2746 | |
2747 | if (gmx_mm_any_lt(rsq31,rcutoff2)) |
2748 | { |
2749 | |
2750 | r31 = _mm_mul_ps(rsq31,rinv31); |
2751 | r31 = _mm_andnot_ps(dummy_mask,r31); |
2752 | |
2753 | /* EWALD ELECTROSTATICS */ |
2754 | |
2755 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2756 | ewrt = _mm_mul_ps(r31,ewtabscale); |
2757 | ewitab = _mm_cvttps_epi32(ewrt); |
2758 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2759 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
2760 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
2761 | &ewtabF,&ewtabFn); |
2762 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2763 | felec = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec)); |
2764 | |
2765 | cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2); |
2766 | |
2767 | fscal = felec; |
2768 | |
2769 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2770 | |
2771 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2772 | |
2773 | /* Calculate temporary vectorial force */ |
2774 | tx = _mm_mul_ps(fscal,dx31); |
2775 | ty = _mm_mul_ps(fscal,dy31); |
2776 | tz = _mm_mul_ps(fscal,dz31); |
2777 | |
2778 | /* Update vectorial force */ |
2779 | fix3 = _mm_add_ps(fix3,tx); |
2780 | fiy3 = _mm_add_ps(fiy3,ty); |
2781 | fiz3 = _mm_add_ps(fiz3,tz); |
2782 | |
2783 | fjx1 = _mm_add_ps(fjx1,tx); |
2784 | fjy1 = _mm_add_ps(fjy1,ty); |
2785 | fjz1 = _mm_add_ps(fjz1,tz); |
2786 | |
2787 | } |
2788 | |
2789 | /************************** |
2790 | * CALCULATE INTERACTIONS * |
2791 | **************************/ |
2792 | |
2793 | if (gmx_mm_any_lt(rsq32,rcutoff2)) |
2794 | { |
2795 | |
2796 | r32 = _mm_mul_ps(rsq32,rinv32); |
2797 | r32 = _mm_andnot_ps(dummy_mask,r32); |
2798 | |
2799 | /* EWALD ELECTROSTATICS */ |
2800 | |
2801 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2802 | ewrt = _mm_mul_ps(r32,ewtabscale); |
2803 | ewitab = _mm_cvttps_epi32(ewrt); |
2804 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2805 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
2806 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
2807 | &ewtabF,&ewtabFn); |
2808 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2809 | felec = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec)); |
2810 | |
2811 | cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2); |
2812 | |
2813 | fscal = felec; |
2814 | |
2815 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2816 | |
2817 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2818 | |
2819 | /* Calculate temporary vectorial force */ |
2820 | tx = _mm_mul_ps(fscal,dx32); |
2821 | ty = _mm_mul_ps(fscal,dy32); |
2822 | tz = _mm_mul_ps(fscal,dz32); |
2823 | |
2824 | /* Update vectorial force */ |
2825 | fix3 = _mm_add_ps(fix3,tx); |
2826 | fiy3 = _mm_add_ps(fiy3,ty); |
2827 | fiz3 = _mm_add_ps(fiz3,tz); |
2828 | |
2829 | fjx2 = _mm_add_ps(fjx2,tx); |
2830 | fjy2 = _mm_add_ps(fjy2,ty); |
2831 | fjz2 = _mm_add_ps(fjz2,tz); |
2832 | |
2833 | } |
2834 | |
2835 | /************************** |
2836 | * CALCULATE INTERACTIONS * |
2837 | **************************/ |
2838 | |
2839 | if (gmx_mm_any_lt(rsq33,rcutoff2)) |
2840 | { |
2841 | |
2842 | r33 = _mm_mul_ps(rsq33,rinv33); |
2843 | r33 = _mm_andnot_ps(dummy_mask,r33); |
2844 | |
2845 | /* EWALD ELECTROSTATICS */ |
2846 | |
2847 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2848 | ewrt = _mm_mul_ps(r33,ewtabscale); |
2849 | ewitab = _mm_cvttps_epi32(ewrt); |
2850 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2851 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
2852 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
2853 | &ewtabF,&ewtabFn); |
2854 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2855 | felec = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec)); |
2856 | |
2857 | cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2); |
2858 | |
2859 | fscal = felec; |
2860 | |
2861 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2862 | |
2863 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2864 | |
2865 | /* Calculate temporary vectorial force */ |
2866 | tx = _mm_mul_ps(fscal,dx33); |
2867 | ty = _mm_mul_ps(fscal,dy33); |
2868 | tz = _mm_mul_ps(fscal,dz33); |
2869 | |
2870 | /* Update vectorial force */ |
2871 | fix3 = _mm_add_ps(fix3,tx); |
2872 | fiy3 = _mm_add_ps(fiy3,ty); |
2873 | fiz3 = _mm_add_ps(fiz3,tz); |
2874 | |
2875 | fjx3 = _mm_add_ps(fjx3,tx); |
2876 | fjy3 = _mm_add_ps(fjy3,ty); |
2877 | fjz3 = _mm_add_ps(fjz3,tz); |
2878 | |
2879 | } |
2880 | |
2881 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
2882 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
2883 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
2884 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
2885 | |
2886 | gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
2887 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1, |
2888 | fjx2,fjy2,fjz2,fjx3,fjy3,fjz3); |
2889 | |
2890 | /* Inner loop uses 413 flops */ |
2891 | } |
2892 | |
2893 | /* End of innermost loop */ |
2894 | |
2895 | gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3, |
2896 | f+i_coord_offset,fshift+i_shift_offset); |
2897 | |
2898 | /* Increment number of inner iterations */ |
2899 | inneriter += j_index_end - j_index_start; |
2900 | |
2901 | /* Outer loop uses 24 flops */ |
2902 | } |
2903 | |
2904 | /* Increment number of outer iterations */ |
2905 | outeriter += nri; |
2906 | |
2907 | /* Update outer/inner flops */ |
2908 | |
2909 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*413)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4W4_F] += outeriter*24 + inneriter *413; |
2910 | } |