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Remove all unnecessary HAVE_CONFIG_H
[gromacs.git] / src / gromacs / gmxlib / nonbonded / nb_kernel_avx_256_single / nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_avx_256_single.c
bloba71d974f1e402f78592d85086f88ed9a712869d1
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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23 *
24 * If you want to redistribute modifications to GROMACS, please
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27 * consider code for inclusion in the official distribution, but
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 avx_256_single kernel generator.
37 */
38 #include "config.h"
39
40 #include <math.h>
41
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "nrnb.h"
46
47 #include "gromacs/simd/math_x86_avx_256_single.h"
48 #include "kernelutil_x86_avx_256_single.h"
49
50 /*
51 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_VF_avx_256_single
52 * Electrostatics interaction: CubicSplineTable
53 * VdW interaction: CubicSplineTable
54 * Geometry: Water3-Particle
55 * Calculate force/pot: PotentialAndForce
56 */
57 void
58 nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_VF_avx_256_single
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
66 {
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
71 */
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrE,jnrF,jnrG,jnrH;
76 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
77 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
78 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
80 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
81 real rcutoff_scalar;
82 real *shiftvec,*fshift,*x,*f;
83 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
84 real scratch[4*DIM];
85 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 real * vdwioffsetptr0;
87 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 real * vdwioffsetptr1;
89 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 real * vdwioffsetptr2;
91 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
92 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
93 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
94 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
95 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
96 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
97 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
98 real *charge;
99 int nvdwtype;
100 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
101 int *vdwtype;
102 real *vdwparam;
103 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
104 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
105 __m256i vfitab;
106 __m128i vfitab_lo,vfitab_hi;
107 __m128i ifour = _mm_set1_epi32(4);
108 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
109 real *vftab;
110 __m256 dummy_mask,cutoff_mask;
111 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
112 __m256 one = _mm256_set1_ps(1.0);
113 __m256 two = _mm256_set1_ps(2.0);
114 x = xx[0];
115 f = ff[0];
116
117 nri = nlist->nri;
118 iinr = nlist->iinr;
119 jindex = nlist->jindex;
120 jjnr = nlist->jjnr;
121 shiftidx = nlist->shift;
122 gid = nlist->gid;
123 shiftvec = fr->shift_vec[0];
124 fshift = fr->fshift[0];
125 facel = _mm256_set1_ps(fr->epsfac);
126 charge = mdatoms->chargeA;
127 nvdwtype = fr->ntype;
128 vdwparam = fr->nbfp;
129 vdwtype = mdatoms->typeA;
130
131 vftab = kernel_data->table_elec_vdw->data;
132 vftabscale = _mm256_set1_ps(kernel_data->table_elec_vdw->scale);
133
134 /* Setup water-specific parameters */
135 inr = nlist->iinr[0];
136 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
137 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
138 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
139 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
140
141 /* Avoid stupid compiler warnings */
142 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
143 j_coord_offsetA = 0;
144 j_coord_offsetB = 0;
145 j_coord_offsetC = 0;
146 j_coord_offsetD = 0;
147 j_coord_offsetE = 0;
148 j_coord_offsetF = 0;
149 j_coord_offsetG = 0;
150 j_coord_offsetH = 0;
151
152 outeriter = 0;
153 inneriter = 0;
154
155 for(iidx=0;iidx<4*DIM;iidx++)
156 {
157 scratch[iidx] = 0.0;
158 }
159
160 /* Start outer loop over neighborlists */
161 for(iidx=0; iidx<nri; iidx++)
162 {
163 /* Load shift vector for this list */
164 i_shift_offset = DIM*shiftidx[iidx];
165
166 /* Load limits for loop over neighbors */
167 j_index_start = jindex[iidx];
168 j_index_end = jindex[iidx+1];
169
170 /* Get outer coordinate index */
171 inr = iinr[iidx];
172 i_coord_offset = DIM*inr;
173
174 /* Load i particle coords and add shift vector */
175 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
176 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
177
178 fix0 = _mm256_setzero_ps();
179 fiy0 = _mm256_setzero_ps();
180 fiz0 = _mm256_setzero_ps();
181 fix1 = _mm256_setzero_ps();
182 fiy1 = _mm256_setzero_ps();
183 fiz1 = _mm256_setzero_ps();
184 fix2 = _mm256_setzero_ps();
185 fiy2 = _mm256_setzero_ps();
186 fiz2 = _mm256_setzero_ps();
187
188 /* Reset potential sums */
189 velecsum = _mm256_setzero_ps();
190 vvdwsum = _mm256_setzero_ps();
191
192 /* Start inner kernel loop */
193 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
194 {
195
196 /* Get j neighbor index, and coordinate index */
197 jnrA = jjnr[jidx];
198 jnrB = jjnr[jidx+1];
199 jnrC = jjnr[jidx+2];
200 jnrD = jjnr[jidx+3];
201 jnrE = jjnr[jidx+4];
202 jnrF = jjnr[jidx+5];
203 jnrG = jjnr[jidx+6];
204 jnrH = jjnr[jidx+7];
205 j_coord_offsetA = DIM*jnrA;
206 j_coord_offsetB = DIM*jnrB;
207 j_coord_offsetC = DIM*jnrC;
208 j_coord_offsetD = DIM*jnrD;
209 j_coord_offsetE = DIM*jnrE;
210 j_coord_offsetF = DIM*jnrF;
211 j_coord_offsetG = DIM*jnrG;
212 j_coord_offsetH = DIM*jnrH;
213
214 /* load j atom coordinates */
215 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
216 x+j_coord_offsetC,x+j_coord_offsetD,
217 x+j_coord_offsetE,x+j_coord_offsetF,
218 x+j_coord_offsetG,x+j_coord_offsetH,
219 &jx0,&jy0,&jz0);
220
221 /* Calculate displacement vector */
222 dx00 = _mm256_sub_ps(ix0,jx0);
223 dy00 = _mm256_sub_ps(iy0,jy0);
224 dz00 = _mm256_sub_ps(iz0,jz0);
225 dx10 = _mm256_sub_ps(ix1,jx0);
226 dy10 = _mm256_sub_ps(iy1,jy0);
227 dz10 = _mm256_sub_ps(iz1,jz0);
228 dx20 = _mm256_sub_ps(ix2,jx0);
229 dy20 = _mm256_sub_ps(iy2,jy0);
230 dz20 = _mm256_sub_ps(iz2,jz0);
231
232 /* Calculate squared distance and things based on it */
233 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
234 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
235 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
236
237 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
238 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
239 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
240
241 /* Load parameters for j particles */
242 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
243 charge+jnrC+0,charge+jnrD+0,
244 charge+jnrE+0,charge+jnrF+0,
245 charge+jnrG+0,charge+jnrH+0);
246 vdwjidx0A = 2*vdwtype[jnrA+0];
247 vdwjidx0B = 2*vdwtype[jnrB+0];
248 vdwjidx0C = 2*vdwtype[jnrC+0];
249 vdwjidx0D = 2*vdwtype[jnrD+0];
250 vdwjidx0E = 2*vdwtype[jnrE+0];
251 vdwjidx0F = 2*vdwtype[jnrF+0];
252 vdwjidx0G = 2*vdwtype[jnrG+0];
253 vdwjidx0H = 2*vdwtype[jnrH+0];
254
255 fjx0 = _mm256_setzero_ps();
256 fjy0 = _mm256_setzero_ps();
257 fjz0 = _mm256_setzero_ps();
258
259 /**************************
260 * CALCULATE INTERACTIONS *
261 **************************/
262
263 r00 = _mm256_mul_ps(rsq00,rinv00);
264
265 /* Compute parameters for interactions between i and j atoms */
266 qq00 = _mm256_mul_ps(iq0,jq0);
267 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
268 vdwioffsetptr0+vdwjidx0B,
269 vdwioffsetptr0+vdwjidx0C,
270 vdwioffsetptr0+vdwjidx0D,
271 vdwioffsetptr0+vdwjidx0E,
272 vdwioffsetptr0+vdwjidx0F,
273 vdwioffsetptr0+vdwjidx0G,
274 vdwioffsetptr0+vdwjidx0H,
275 &c6_00,&c12_00);
276
277 /* Calculate table index by multiplying r with table scale and truncate to integer */
278 rt = _mm256_mul_ps(r00,vftabscale);
279 vfitab = _mm256_cvttps_epi32(rt);
280 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
281 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
282 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
283 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
284 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
285 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
286
287 /* CUBIC SPLINE TABLE ELECTROSTATICS */
288 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
289 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
290 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
291 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
292 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
293 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
294 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
295 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
296 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
297 Heps = _mm256_mul_ps(vfeps,H);
298 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
299 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
300 velec = _mm256_mul_ps(qq00,VV);
301 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
302 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq00,FF),_mm256_mul_ps(vftabscale,rinv00)));
303
304 /* CUBIC SPLINE TABLE DISPERSION */
305 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
306 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
307 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
308 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
309 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
310 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
311 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
312 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
313 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
314 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
315 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
316 Heps = _mm256_mul_ps(vfeps,H);
317 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
318 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
319 vvdw6 = _mm256_mul_ps(c6_00,VV);
320 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
321 fvdw6 = _mm256_mul_ps(c6_00,FF);
322
323 /* CUBIC SPLINE TABLE REPULSION */
324 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
325 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
326 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
327 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
328 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
329 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
330 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
331 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
332 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
333 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
334 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
335 Heps = _mm256_mul_ps(vfeps,H);
336 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
337 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
338 vvdw12 = _mm256_mul_ps(c12_00,VV);
339 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
340 fvdw12 = _mm256_mul_ps(c12_00,FF);
341 vvdw = _mm256_add_ps(vvdw12,vvdw6);
342 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
343
344 /* Update potential sum for this i atom from the interaction with this j atom. */
345 velecsum = _mm256_add_ps(velecsum,velec);
346 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
347
348 fscal = _mm256_add_ps(felec,fvdw);
349
350 /* Calculate temporary vectorial force */
351 tx = _mm256_mul_ps(fscal,dx00);
352 ty = _mm256_mul_ps(fscal,dy00);
353 tz = _mm256_mul_ps(fscal,dz00);
354
355 /* Update vectorial force */
356 fix0 = _mm256_add_ps(fix0,tx);
357 fiy0 = _mm256_add_ps(fiy0,ty);
358 fiz0 = _mm256_add_ps(fiz0,tz);
359
360 fjx0 = _mm256_add_ps(fjx0,tx);
361 fjy0 = _mm256_add_ps(fjy0,ty);
362 fjz0 = _mm256_add_ps(fjz0,tz);
363
364 /**************************
365 * CALCULATE INTERACTIONS *
366 **************************/
367
368 r10 = _mm256_mul_ps(rsq10,rinv10);
369
370 /* Compute parameters for interactions between i and j atoms */
371 qq10 = _mm256_mul_ps(iq1,jq0);
372
373 /* Calculate table index by multiplying r with table scale and truncate to integer */
374 rt = _mm256_mul_ps(r10,vftabscale);
375 vfitab = _mm256_cvttps_epi32(rt);
376 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
377 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
378 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
379 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
380 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
381 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
382
383 /* CUBIC SPLINE TABLE ELECTROSTATICS */
384 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
385 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
386 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
387 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
388 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
389 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
390 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
391 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
392 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
393 Heps = _mm256_mul_ps(vfeps,H);
394 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
395 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
396 velec = _mm256_mul_ps(qq10,VV);
397 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
398 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq10,FF),_mm256_mul_ps(vftabscale,rinv10)));
399
400 /* Update potential sum for this i atom from the interaction with this j atom. */
401 velecsum = _mm256_add_ps(velecsum,velec);
402
403 fscal = felec;
404
405 /* Calculate temporary vectorial force */
406 tx = _mm256_mul_ps(fscal,dx10);
407 ty = _mm256_mul_ps(fscal,dy10);
408 tz = _mm256_mul_ps(fscal,dz10);
409
410 /* Update vectorial force */
411 fix1 = _mm256_add_ps(fix1,tx);
412 fiy1 = _mm256_add_ps(fiy1,ty);
413 fiz1 = _mm256_add_ps(fiz1,tz);
414
415 fjx0 = _mm256_add_ps(fjx0,tx);
416 fjy0 = _mm256_add_ps(fjy0,ty);
417 fjz0 = _mm256_add_ps(fjz0,tz);
418
419 /**************************
420 * CALCULATE INTERACTIONS *
421 **************************/
422
423 r20 = _mm256_mul_ps(rsq20,rinv20);
424
425 /* Compute parameters for interactions between i and j atoms */
426 qq20 = _mm256_mul_ps(iq2,jq0);
427
428 /* Calculate table index by multiplying r with table scale and truncate to integer */
429 rt = _mm256_mul_ps(r20,vftabscale);
430 vfitab = _mm256_cvttps_epi32(rt);
431 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
432 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
433 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
434 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
435 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
436 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
437
438 /* CUBIC SPLINE TABLE ELECTROSTATICS */
439 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
440 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
441 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
442 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
443 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
444 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
445 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
446 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
447 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
448 Heps = _mm256_mul_ps(vfeps,H);
449 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
450 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
451 velec = _mm256_mul_ps(qq20,VV);
452 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
453 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq20,FF),_mm256_mul_ps(vftabscale,rinv20)));
454
455 /* Update potential sum for this i atom from the interaction with this j atom. */
456 velecsum = _mm256_add_ps(velecsum,velec);
457
458 fscal = felec;
459
460 /* Calculate temporary vectorial force */
461 tx = _mm256_mul_ps(fscal,dx20);
462 ty = _mm256_mul_ps(fscal,dy20);
463 tz = _mm256_mul_ps(fscal,dz20);
464
465 /* Update vectorial force */
466 fix2 = _mm256_add_ps(fix2,tx);
467 fiy2 = _mm256_add_ps(fiy2,ty);
468 fiz2 = _mm256_add_ps(fiz2,tz);
469
470 fjx0 = _mm256_add_ps(fjx0,tx);
471 fjy0 = _mm256_add_ps(fjy0,ty);
472 fjz0 = _mm256_add_ps(fjz0,tz);
473
474 fjptrA = f+j_coord_offsetA;
475 fjptrB = f+j_coord_offsetB;
476 fjptrC = f+j_coord_offsetC;
477 fjptrD = f+j_coord_offsetD;
478 fjptrE = f+j_coord_offsetE;
479 fjptrF = f+j_coord_offsetF;
480 fjptrG = f+j_coord_offsetG;
481 fjptrH = f+j_coord_offsetH;
482
483 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
484
485 /* Inner loop uses 162 flops */
486 }
487
488 if(jidx<j_index_end)
489 {
490
491 /* Get j neighbor index, and coordinate index */
492 jnrlistA = jjnr[jidx];
493 jnrlistB = jjnr[jidx+1];
494 jnrlistC = jjnr[jidx+2];
495 jnrlistD = jjnr[jidx+3];
496 jnrlistE = jjnr[jidx+4];
497 jnrlistF = jjnr[jidx+5];
498 jnrlistG = jjnr[jidx+6];
499 jnrlistH = jjnr[jidx+7];
500 /* Sign of each element will be negative for non-real atoms.
501 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
502 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
503 */
504 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
505 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
506
507 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
508 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
509 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
510 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
511 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
512 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
513 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
514 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
515 j_coord_offsetA = DIM*jnrA;
516 j_coord_offsetB = DIM*jnrB;
517 j_coord_offsetC = DIM*jnrC;
518 j_coord_offsetD = DIM*jnrD;
519 j_coord_offsetE = DIM*jnrE;
520 j_coord_offsetF = DIM*jnrF;
521 j_coord_offsetG = DIM*jnrG;
522 j_coord_offsetH = DIM*jnrH;
523
524 /* load j atom coordinates */
525 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
526 x+j_coord_offsetC,x+j_coord_offsetD,
527 x+j_coord_offsetE,x+j_coord_offsetF,
528 x+j_coord_offsetG,x+j_coord_offsetH,
529 &jx0,&jy0,&jz0);
530
531 /* Calculate displacement vector */
532 dx00 = _mm256_sub_ps(ix0,jx0);
533 dy00 = _mm256_sub_ps(iy0,jy0);
534 dz00 = _mm256_sub_ps(iz0,jz0);
535 dx10 = _mm256_sub_ps(ix1,jx0);
536 dy10 = _mm256_sub_ps(iy1,jy0);
537 dz10 = _mm256_sub_ps(iz1,jz0);
538 dx20 = _mm256_sub_ps(ix2,jx0);
539 dy20 = _mm256_sub_ps(iy2,jy0);
540 dz20 = _mm256_sub_ps(iz2,jz0);
541
542 /* Calculate squared distance and things based on it */
543 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
544 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
545 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
546
547 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
548 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
549 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
550
551 /* Load parameters for j particles */
552 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
553 charge+jnrC+0,charge+jnrD+0,
554 charge+jnrE+0,charge+jnrF+0,
555 charge+jnrG+0,charge+jnrH+0);
556 vdwjidx0A = 2*vdwtype[jnrA+0];
557 vdwjidx0B = 2*vdwtype[jnrB+0];
558 vdwjidx0C = 2*vdwtype[jnrC+0];
559 vdwjidx0D = 2*vdwtype[jnrD+0];
560 vdwjidx0E = 2*vdwtype[jnrE+0];
561 vdwjidx0F = 2*vdwtype[jnrF+0];
562 vdwjidx0G = 2*vdwtype[jnrG+0];
563 vdwjidx0H = 2*vdwtype[jnrH+0];
564
565 fjx0 = _mm256_setzero_ps();
566 fjy0 = _mm256_setzero_ps();
567 fjz0 = _mm256_setzero_ps();
568
569 /**************************
570 * CALCULATE INTERACTIONS *
571 **************************/
572
573 r00 = _mm256_mul_ps(rsq00,rinv00);
574 r00 = _mm256_andnot_ps(dummy_mask,r00);
575
576 /* Compute parameters for interactions between i and j atoms */
577 qq00 = _mm256_mul_ps(iq0,jq0);
578 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
579 vdwioffsetptr0+vdwjidx0B,
580 vdwioffsetptr0+vdwjidx0C,
581 vdwioffsetptr0+vdwjidx0D,
582 vdwioffsetptr0+vdwjidx0E,
583 vdwioffsetptr0+vdwjidx0F,
584 vdwioffsetptr0+vdwjidx0G,
585 vdwioffsetptr0+vdwjidx0H,
586 &c6_00,&c12_00);
587
588 /* Calculate table index by multiplying r with table scale and truncate to integer */
589 rt = _mm256_mul_ps(r00,vftabscale);
590 vfitab = _mm256_cvttps_epi32(rt);
591 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
592 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
593 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
594 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
595 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
596 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
597
598 /* CUBIC SPLINE TABLE ELECTROSTATICS */
599 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
600 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
601 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
602 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
603 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
604 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
605 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
606 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
607 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
608 Heps = _mm256_mul_ps(vfeps,H);
609 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
610 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
611 velec = _mm256_mul_ps(qq00,VV);
612 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
613 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq00,FF),_mm256_mul_ps(vftabscale,rinv00)));
614
615 /* CUBIC SPLINE TABLE DISPERSION */
616 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
617 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
618 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
619 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
620 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
621 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
622 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
623 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
624 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
625 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
626 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
627 Heps = _mm256_mul_ps(vfeps,H);
628 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
629 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
630 vvdw6 = _mm256_mul_ps(c6_00,VV);
631 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
632 fvdw6 = _mm256_mul_ps(c6_00,FF);
633
634 /* CUBIC SPLINE TABLE REPULSION */
635 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
636 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
637 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
638 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
639 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
640 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
641 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
642 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
643 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
644 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
645 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
646 Heps = _mm256_mul_ps(vfeps,H);
647 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
648 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
649 vvdw12 = _mm256_mul_ps(c12_00,VV);
650 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
651 fvdw12 = _mm256_mul_ps(c12_00,FF);
652 vvdw = _mm256_add_ps(vvdw12,vvdw6);
653 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
654
655 /* Update potential sum for this i atom from the interaction with this j atom. */
656 velec = _mm256_andnot_ps(dummy_mask,velec);
657 velecsum = _mm256_add_ps(velecsum,velec);
658 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
659 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
660
661 fscal = _mm256_add_ps(felec,fvdw);
662
663 fscal = _mm256_andnot_ps(dummy_mask,fscal);
664
665 /* Calculate temporary vectorial force */
666 tx = _mm256_mul_ps(fscal,dx00);
667 ty = _mm256_mul_ps(fscal,dy00);
668 tz = _mm256_mul_ps(fscal,dz00);
669
670 /* Update vectorial force */
671 fix0 = _mm256_add_ps(fix0,tx);
672 fiy0 = _mm256_add_ps(fiy0,ty);
673 fiz0 = _mm256_add_ps(fiz0,tz);
674
675 fjx0 = _mm256_add_ps(fjx0,tx);
676 fjy0 = _mm256_add_ps(fjy0,ty);
677 fjz0 = _mm256_add_ps(fjz0,tz);
678
679 /**************************
680 * CALCULATE INTERACTIONS *
681 **************************/
682
683 r10 = _mm256_mul_ps(rsq10,rinv10);
684 r10 = _mm256_andnot_ps(dummy_mask,r10);
685
686 /* Compute parameters for interactions between i and j atoms */
687 qq10 = _mm256_mul_ps(iq1,jq0);
688
689 /* Calculate table index by multiplying r with table scale and truncate to integer */
690 rt = _mm256_mul_ps(r10,vftabscale);
691 vfitab = _mm256_cvttps_epi32(rt);
692 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
693 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
694 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
695 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
696 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
697 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
698
699 /* CUBIC SPLINE TABLE ELECTROSTATICS */
700 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
701 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
702 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
703 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
704 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
705 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
706 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
707 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
708 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
709 Heps = _mm256_mul_ps(vfeps,H);
710 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
711 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
712 velec = _mm256_mul_ps(qq10,VV);
713 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
714 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq10,FF),_mm256_mul_ps(vftabscale,rinv10)));
715
716 /* Update potential sum for this i atom from the interaction with this j atom. */
717 velec = _mm256_andnot_ps(dummy_mask,velec);
718 velecsum = _mm256_add_ps(velecsum,velec);
719
720 fscal = felec;
721
722 fscal = _mm256_andnot_ps(dummy_mask,fscal);
723
724 /* Calculate temporary vectorial force */
725 tx = _mm256_mul_ps(fscal,dx10);
726 ty = _mm256_mul_ps(fscal,dy10);
727 tz = _mm256_mul_ps(fscal,dz10);
728
729 /* Update vectorial force */
730 fix1 = _mm256_add_ps(fix1,tx);
731 fiy1 = _mm256_add_ps(fiy1,ty);
732 fiz1 = _mm256_add_ps(fiz1,tz);
733
734 fjx0 = _mm256_add_ps(fjx0,tx);
735 fjy0 = _mm256_add_ps(fjy0,ty);
736 fjz0 = _mm256_add_ps(fjz0,tz);
737
738 /**************************
739 * CALCULATE INTERACTIONS *
740 **************************/
741
742 r20 = _mm256_mul_ps(rsq20,rinv20);
743 r20 = _mm256_andnot_ps(dummy_mask,r20);
744
745 /* Compute parameters for interactions between i and j atoms */
746 qq20 = _mm256_mul_ps(iq2,jq0);
747
748 /* Calculate table index by multiplying r with table scale and truncate to integer */
749 rt = _mm256_mul_ps(r20,vftabscale);
750 vfitab = _mm256_cvttps_epi32(rt);
751 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
752 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
753 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
754 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
755 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
756 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
757
758 /* CUBIC SPLINE TABLE ELECTROSTATICS */
759 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
760 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
761 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
762 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
763 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
764 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
765 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
766 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
767 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
768 Heps = _mm256_mul_ps(vfeps,H);
769 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
770 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
771 velec = _mm256_mul_ps(qq20,VV);
772 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
773 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq20,FF),_mm256_mul_ps(vftabscale,rinv20)));
774
775 /* Update potential sum for this i atom from the interaction with this j atom. */
776 velec = _mm256_andnot_ps(dummy_mask,velec);
777 velecsum = _mm256_add_ps(velecsum,velec);
778
779 fscal = felec;
780
781 fscal = _mm256_andnot_ps(dummy_mask,fscal);
782
783 /* Calculate temporary vectorial force */
784 tx = _mm256_mul_ps(fscal,dx20);
785 ty = _mm256_mul_ps(fscal,dy20);
786 tz = _mm256_mul_ps(fscal,dz20);
787
788 /* Update vectorial force */
789 fix2 = _mm256_add_ps(fix2,tx);
790 fiy2 = _mm256_add_ps(fiy2,ty);
791 fiz2 = _mm256_add_ps(fiz2,tz);
792
793 fjx0 = _mm256_add_ps(fjx0,tx);
794 fjy0 = _mm256_add_ps(fjy0,ty);
795 fjz0 = _mm256_add_ps(fjz0,tz);
796
797 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
798 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
799 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
800 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
801 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
802 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
803 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
804 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
805
806 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
807
808 /* Inner loop uses 165 flops */
809 }
810
811 /* End of innermost loop */
812
813 gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
814 f+i_coord_offset,fshift+i_shift_offset);
815
816 ggid = gid[iidx];
817 /* Update potential energies */
818 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
819 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
820
821 /* Increment number of inner iterations */
822 inneriter += j_index_end - j_index_start;
823
824 /* Outer loop uses 20 flops */
825 }
826
827 /* Increment number of outer iterations */
828 outeriter += nri;
829
830 /* Update outer/inner flops */
831
832 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*165);
833 }
834 /*
835 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_F_avx_256_single
836 * Electrostatics interaction: CubicSplineTable
837 * VdW interaction: CubicSplineTable
838 * Geometry: Water3-Particle
839 * Calculate force/pot: Force
840 */
841 void
842 nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_F_avx_256_single
843 (t_nblist * gmx_restrict nlist,
844 rvec * gmx_restrict xx,
845 rvec * gmx_restrict ff,
846 t_forcerec * gmx_restrict fr,
847 t_mdatoms * gmx_restrict mdatoms,
848 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
849 t_nrnb * gmx_restrict nrnb)
850 {
851 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
852 * just 0 for non-waters.
853 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
854 * jnr indices corresponding to data put in the four positions in the SIMD register.
855 */
856 int i_shift_offset,i_coord_offset,outeriter,inneriter;
857 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
858 int jnrA,jnrB,jnrC,jnrD;
859 int jnrE,jnrF,jnrG,jnrH;
860 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
861 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
862 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
863 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
864 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
865 real rcutoff_scalar;
866 real *shiftvec,*fshift,*x,*f;
867 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
868 real scratch[4*DIM];
869 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
870 real * vdwioffsetptr0;
871 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
872 real * vdwioffsetptr1;
873 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
874 real * vdwioffsetptr2;
875 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
876 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
877 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
878 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
879 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
880 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
881 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
882 real *charge;
883 int nvdwtype;
884 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
885 int *vdwtype;
886 real *vdwparam;
887 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
888 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
889 __m256i vfitab;
890 __m128i vfitab_lo,vfitab_hi;
891 __m128i ifour = _mm_set1_epi32(4);
892 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
893 real *vftab;
894 __m256 dummy_mask,cutoff_mask;
895 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
896 __m256 one = _mm256_set1_ps(1.0);
897 __m256 two = _mm256_set1_ps(2.0);
898 x = xx[0];
899 f = ff[0];
900
901 nri = nlist->nri;
902 iinr = nlist->iinr;
903 jindex = nlist->jindex;
904 jjnr = nlist->jjnr;
905 shiftidx = nlist->shift;
906 gid = nlist->gid;
907 shiftvec = fr->shift_vec[0];
908 fshift = fr->fshift[0];
909 facel = _mm256_set1_ps(fr->epsfac);
910 charge = mdatoms->chargeA;
911 nvdwtype = fr->ntype;
912 vdwparam = fr->nbfp;
913 vdwtype = mdatoms->typeA;
914
915 vftab = kernel_data->table_elec_vdw->data;
916 vftabscale = _mm256_set1_ps(kernel_data->table_elec_vdw->scale);
917
918 /* Setup water-specific parameters */
919 inr = nlist->iinr[0];
920 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
921 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
922 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
923 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
924
925 /* Avoid stupid compiler warnings */
926 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
927 j_coord_offsetA = 0;
928 j_coord_offsetB = 0;
929 j_coord_offsetC = 0;
930 j_coord_offsetD = 0;
931 j_coord_offsetE = 0;
932 j_coord_offsetF = 0;
933 j_coord_offsetG = 0;
934 j_coord_offsetH = 0;
935
936 outeriter = 0;
937 inneriter = 0;
938
939 for(iidx=0;iidx<4*DIM;iidx++)
940 {
941 scratch[iidx] = 0.0;
942 }
943
944 /* Start outer loop over neighborlists */
945 for(iidx=0; iidx<nri; iidx++)
946 {
947 /* Load shift vector for this list */
948 i_shift_offset = DIM*shiftidx[iidx];
949
950 /* Load limits for loop over neighbors */
951 j_index_start = jindex[iidx];
952 j_index_end = jindex[iidx+1];
953
954 /* Get outer coordinate index */
955 inr = iinr[iidx];
956 i_coord_offset = DIM*inr;
957
958 /* Load i particle coords and add shift vector */
959 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
960 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
961
962 fix0 = _mm256_setzero_ps();
963 fiy0 = _mm256_setzero_ps();
964 fiz0 = _mm256_setzero_ps();
965 fix1 = _mm256_setzero_ps();
966 fiy1 = _mm256_setzero_ps();
967 fiz1 = _mm256_setzero_ps();
968 fix2 = _mm256_setzero_ps();
969 fiy2 = _mm256_setzero_ps();
970 fiz2 = _mm256_setzero_ps();
971
972 /* Start inner kernel loop */
973 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
974 {
975
976 /* Get j neighbor index, and coordinate index */
977 jnrA = jjnr[jidx];
978 jnrB = jjnr[jidx+1];
979 jnrC = jjnr[jidx+2];
980 jnrD = jjnr[jidx+3];
981 jnrE = jjnr[jidx+4];
982 jnrF = jjnr[jidx+5];
983 jnrG = jjnr[jidx+6];
984 jnrH = jjnr[jidx+7];
985 j_coord_offsetA = DIM*jnrA;
986 j_coord_offsetB = DIM*jnrB;
987 j_coord_offsetC = DIM*jnrC;
988 j_coord_offsetD = DIM*jnrD;
989 j_coord_offsetE = DIM*jnrE;
990 j_coord_offsetF = DIM*jnrF;
991 j_coord_offsetG = DIM*jnrG;
992 j_coord_offsetH = DIM*jnrH;
993
994 /* load j atom coordinates */
995 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
996 x+j_coord_offsetC,x+j_coord_offsetD,
997 x+j_coord_offsetE,x+j_coord_offsetF,
998 x+j_coord_offsetG,x+j_coord_offsetH,
999 &jx0,&jy0,&jz0);
1000
1001 /* Calculate displacement vector */
1002 dx00 = _mm256_sub_ps(ix0,jx0);
1003 dy00 = _mm256_sub_ps(iy0,jy0);
1004 dz00 = _mm256_sub_ps(iz0,jz0);
1005 dx10 = _mm256_sub_ps(ix1,jx0);
1006 dy10 = _mm256_sub_ps(iy1,jy0);
1007 dz10 = _mm256_sub_ps(iz1,jz0);
1008 dx20 = _mm256_sub_ps(ix2,jx0);
1009 dy20 = _mm256_sub_ps(iy2,jy0);
1010 dz20 = _mm256_sub_ps(iz2,jz0);
1011
1012 /* Calculate squared distance and things based on it */
1013 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1014 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1015 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1016
1017 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
1018 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
1019 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
1020
1021 /* Load parameters for j particles */
1022 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1023 charge+jnrC+0,charge+jnrD+0,
1024 charge+jnrE+0,charge+jnrF+0,
1025 charge+jnrG+0,charge+jnrH+0);
1026 vdwjidx0A = 2*vdwtype[jnrA+0];
1027 vdwjidx0B = 2*vdwtype[jnrB+0];
1028 vdwjidx0C = 2*vdwtype[jnrC+0];
1029 vdwjidx0D = 2*vdwtype[jnrD+0];
1030 vdwjidx0E = 2*vdwtype[jnrE+0];
1031 vdwjidx0F = 2*vdwtype[jnrF+0];
1032 vdwjidx0G = 2*vdwtype[jnrG+0];
1033 vdwjidx0H = 2*vdwtype[jnrH+0];
1034
1035 fjx0 = _mm256_setzero_ps();
1036 fjy0 = _mm256_setzero_ps();
1037 fjz0 = _mm256_setzero_ps();
1038
1039 /**************************
1040 * CALCULATE INTERACTIONS *
1041 **************************/
1042
1043 r00 = _mm256_mul_ps(rsq00,rinv00);
1044
1045 /* Compute parameters for interactions between i and j atoms */
1046 qq00 = _mm256_mul_ps(iq0,jq0);
1047 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1048 vdwioffsetptr0+vdwjidx0B,
1049 vdwioffsetptr0+vdwjidx0C,
1050 vdwioffsetptr0+vdwjidx0D,
1051 vdwioffsetptr0+vdwjidx0E,
1052 vdwioffsetptr0+vdwjidx0F,
1053 vdwioffsetptr0+vdwjidx0G,
1054 vdwioffsetptr0+vdwjidx0H,
1055 &c6_00,&c12_00);
1056
1057 /* Calculate table index by multiplying r with table scale and truncate to integer */
1058 rt = _mm256_mul_ps(r00,vftabscale);
1059 vfitab = _mm256_cvttps_epi32(rt);
1060 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1061 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1062 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1063 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1064 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
1065 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
1066
1067 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1068 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1069 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1070 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1071 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1072 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1073 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1074 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1075 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1076 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1077 Heps = _mm256_mul_ps(vfeps,H);
1078 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1079 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1080 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq00,FF),_mm256_mul_ps(vftabscale,rinv00)));
1081
1082 /* CUBIC SPLINE TABLE DISPERSION */
1083 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
1084 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
1085 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1086 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1087 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1088 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1089 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1090 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1091 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1092 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1093 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1094 Heps = _mm256_mul_ps(vfeps,H);
1095 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1096 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1097 fvdw6 = _mm256_mul_ps(c6_00,FF);
1098
1099 /* CUBIC SPLINE TABLE REPULSION */
1100 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
1101 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
1102 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1103 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1104 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1105 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1106 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1107 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1108 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1109 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1110 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1111 Heps = _mm256_mul_ps(vfeps,H);
1112 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1113 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1114 fvdw12 = _mm256_mul_ps(c12_00,FF);
1115 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
1116
1117 fscal = _mm256_add_ps(felec,fvdw);
1118
1119 /* Calculate temporary vectorial force */
1120 tx = _mm256_mul_ps(fscal,dx00);
1121 ty = _mm256_mul_ps(fscal,dy00);
1122 tz = _mm256_mul_ps(fscal,dz00);
1123
1124 /* Update vectorial force */
1125 fix0 = _mm256_add_ps(fix0,tx);
1126 fiy0 = _mm256_add_ps(fiy0,ty);
1127 fiz0 = _mm256_add_ps(fiz0,tz);
1128
1129 fjx0 = _mm256_add_ps(fjx0,tx);
1130 fjy0 = _mm256_add_ps(fjy0,ty);
1131 fjz0 = _mm256_add_ps(fjz0,tz);
1132
1133 /**************************
1134 * CALCULATE INTERACTIONS *
1135 **************************/
1136
1137 r10 = _mm256_mul_ps(rsq10,rinv10);
1138
1139 /* Compute parameters for interactions between i and j atoms */
1140 qq10 = _mm256_mul_ps(iq1,jq0);
1141
1142 /* Calculate table index by multiplying r with table scale and truncate to integer */
1143 rt = _mm256_mul_ps(r10,vftabscale);
1144 vfitab = _mm256_cvttps_epi32(rt);
1145 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1146 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1147 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1148 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1149 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
1150 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
1151
1152 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1153 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1154 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1155 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1156 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1157 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1158 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1159 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1160 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1161 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1162 Heps = _mm256_mul_ps(vfeps,H);
1163 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1164 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1165 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq10,FF),_mm256_mul_ps(vftabscale,rinv10)));
1166
1167 fscal = felec;
1168
1169 /* Calculate temporary vectorial force */
1170 tx = _mm256_mul_ps(fscal,dx10);
1171 ty = _mm256_mul_ps(fscal,dy10);
1172 tz = _mm256_mul_ps(fscal,dz10);
1173
1174 /* Update vectorial force */
1175 fix1 = _mm256_add_ps(fix1,tx);
1176 fiy1 = _mm256_add_ps(fiy1,ty);
1177 fiz1 = _mm256_add_ps(fiz1,tz);
1178
1179 fjx0 = _mm256_add_ps(fjx0,tx);
1180 fjy0 = _mm256_add_ps(fjy0,ty);
1181 fjz0 = _mm256_add_ps(fjz0,tz);
1182
1183 /**************************
1184 * CALCULATE INTERACTIONS *
1185 **************************/
1186
1187 r20 = _mm256_mul_ps(rsq20,rinv20);
1188
1189 /* Compute parameters for interactions between i and j atoms */
1190 qq20 = _mm256_mul_ps(iq2,jq0);
1191
1192 /* Calculate table index by multiplying r with table scale and truncate to integer */
1193 rt = _mm256_mul_ps(r20,vftabscale);
1194 vfitab = _mm256_cvttps_epi32(rt);
1195 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1196 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1197 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1198 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1199 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
1200 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
1201
1202 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1203 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1204 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1205 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1206 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1207 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1208 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1209 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1210 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1211 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1212 Heps = _mm256_mul_ps(vfeps,H);
1213 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1214 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1215 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq20,FF),_mm256_mul_ps(vftabscale,rinv20)));
1216
1217 fscal = felec;
1218
1219 /* Calculate temporary vectorial force */
1220 tx = _mm256_mul_ps(fscal,dx20);
1221 ty = _mm256_mul_ps(fscal,dy20);
1222 tz = _mm256_mul_ps(fscal,dz20);
1223
1224 /* Update vectorial force */
1225 fix2 = _mm256_add_ps(fix2,tx);
1226 fiy2 = _mm256_add_ps(fiy2,ty);
1227 fiz2 = _mm256_add_ps(fiz2,tz);
1228
1229 fjx0 = _mm256_add_ps(fjx0,tx);
1230 fjy0 = _mm256_add_ps(fjy0,ty);
1231 fjz0 = _mm256_add_ps(fjz0,tz);
1232
1233 fjptrA = f+j_coord_offsetA;
1234 fjptrB = f+j_coord_offsetB;
1235 fjptrC = f+j_coord_offsetC;
1236 fjptrD = f+j_coord_offsetD;
1237 fjptrE = f+j_coord_offsetE;
1238 fjptrF = f+j_coord_offsetF;
1239 fjptrG = f+j_coord_offsetG;
1240 fjptrH = f+j_coord_offsetH;
1241
1242 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1243
1244 /* Inner loop uses 142 flops */
1245 }
1246
1247 if(jidx<j_index_end)
1248 {
1249
1250 /* Get j neighbor index, and coordinate index */
1251 jnrlistA = jjnr[jidx];
1252 jnrlistB = jjnr[jidx+1];
1253 jnrlistC = jjnr[jidx+2];
1254 jnrlistD = jjnr[jidx+3];
1255 jnrlistE = jjnr[jidx+4];
1256 jnrlistF = jjnr[jidx+5];
1257 jnrlistG = jjnr[jidx+6];
1258 jnrlistH = jjnr[jidx+7];
1259 /* Sign of each element will be negative for non-real atoms.
1260 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1261 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1262 */
1263 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1264 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1265
1266 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1267 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1268 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1269 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1270 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
1271 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
1272 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
1273 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
1274 j_coord_offsetA = DIM*jnrA;
1275 j_coord_offsetB = DIM*jnrB;
1276 j_coord_offsetC = DIM*jnrC;
1277 j_coord_offsetD = DIM*jnrD;
1278 j_coord_offsetE = DIM*jnrE;
1279 j_coord_offsetF = DIM*jnrF;
1280 j_coord_offsetG = DIM*jnrG;
1281 j_coord_offsetH = DIM*jnrH;
1282
1283 /* load j atom coordinates */
1284 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1285 x+j_coord_offsetC,x+j_coord_offsetD,
1286 x+j_coord_offsetE,x+j_coord_offsetF,
1287 x+j_coord_offsetG,x+j_coord_offsetH,
1288 &jx0,&jy0,&jz0);
1289
1290 /* Calculate displacement vector */
1291 dx00 = _mm256_sub_ps(ix0,jx0);
1292 dy00 = _mm256_sub_ps(iy0,jy0);
1293 dz00 = _mm256_sub_ps(iz0,jz0);
1294 dx10 = _mm256_sub_ps(ix1,jx0);
1295 dy10 = _mm256_sub_ps(iy1,jy0);
1296 dz10 = _mm256_sub_ps(iz1,jz0);
1297 dx20 = _mm256_sub_ps(ix2,jx0);
1298 dy20 = _mm256_sub_ps(iy2,jy0);
1299 dz20 = _mm256_sub_ps(iz2,jz0);
1300
1301 /* Calculate squared distance and things based on it */
1302 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1303 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1304 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1305
1306 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
1307 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
1308 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
1309
1310 /* Load parameters for j particles */
1311 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1312 charge+jnrC+0,charge+jnrD+0,
1313 charge+jnrE+0,charge+jnrF+0,
1314 charge+jnrG+0,charge+jnrH+0);
1315 vdwjidx0A = 2*vdwtype[jnrA+0];
1316 vdwjidx0B = 2*vdwtype[jnrB+0];
1317 vdwjidx0C = 2*vdwtype[jnrC+0];
1318 vdwjidx0D = 2*vdwtype[jnrD+0];
1319 vdwjidx0E = 2*vdwtype[jnrE+0];
1320 vdwjidx0F = 2*vdwtype[jnrF+0];
1321 vdwjidx0G = 2*vdwtype[jnrG+0];
1322 vdwjidx0H = 2*vdwtype[jnrH+0];
1323
1324 fjx0 = _mm256_setzero_ps();
1325 fjy0 = _mm256_setzero_ps();
1326 fjz0 = _mm256_setzero_ps();
1327
1328 /**************************
1329 * CALCULATE INTERACTIONS *
1330 **************************/
1331
1332 r00 = _mm256_mul_ps(rsq00,rinv00);
1333 r00 = _mm256_andnot_ps(dummy_mask,r00);
1334
1335 /* Compute parameters for interactions between i and j atoms */
1336 qq00 = _mm256_mul_ps(iq0,jq0);
1337 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1338 vdwioffsetptr0+vdwjidx0B,
1339 vdwioffsetptr0+vdwjidx0C,
1340 vdwioffsetptr0+vdwjidx0D,
1341 vdwioffsetptr0+vdwjidx0E,
1342 vdwioffsetptr0+vdwjidx0F,
1343 vdwioffsetptr0+vdwjidx0G,
1344 vdwioffsetptr0+vdwjidx0H,
1345 &c6_00,&c12_00);
1346
1347 /* Calculate table index by multiplying r with table scale and truncate to integer */
1348 rt = _mm256_mul_ps(r00,vftabscale);
1349 vfitab = _mm256_cvttps_epi32(rt);
1350 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1351 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1352 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1353 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1354 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
1355 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
1356
1357 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1358 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1359 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1360 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1361 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1362 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1363 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1364 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1365 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1366 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1367 Heps = _mm256_mul_ps(vfeps,H);
1368 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1369 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1370 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq00,FF),_mm256_mul_ps(vftabscale,rinv00)));
1371
1372 /* CUBIC SPLINE TABLE DISPERSION */
1373 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
1374 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
1375 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1376 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1377 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1378 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1379 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1380 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1381 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1382 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1383 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1384 Heps = _mm256_mul_ps(vfeps,H);
1385 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1386 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1387 fvdw6 = _mm256_mul_ps(c6_00,FF);
1388
1389 /* CUBIC SPLINE TABLE REPULSION */
1390 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
1391 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
1392 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1393 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1394 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1395 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1396 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1397 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1398 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1399 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1400 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1401 Heps = _mm256_mul_ps(vfeps,H);
1402 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1403 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1404 fvdw12 = _mm256_mul_ps(c12_00,FF);
1405 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
1406
1407 fscal = _mm256_add_ps(felec,fvdw);
1408
1409 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1410
1411 /* Calculate temporary vectorial force */
1412 tx = _mm256_mul_ps(fscal,dx00);
1413 ty = _mm256_mul_ps(fscal,dy00);
1414 tz = _mm256_mul_ps(fscal,dz00);
1415
1416 /* Update vectorial force */
1417 fix0 = _mm256_add_ps(fix0,tx);
1418 fiy0 = _mm256_add_ps(fiy0,ty);
1419 fiz0 = _mm256_add_ps(fiz0,tz);
1420
1421 fjx0 = _mm256_add_ps(fjx0,tx);
1422 fjy0 = _mm256_add_ps(fjy0,ty);
1423 fjz0 = _mm256_add_ps(fjz0,tz);
1424
1425 /**************************
1426 * CALCULATE INTERACTIONS *
1427 **************************/
1428
1429 r10 = _mm256_mul_ps(rsq10,rinv10);
1430 r10 = _mm256_andnot_ps(dummy_mask,r10);
1431
1432 /* Compute parameters for interactions between i and j atoms */
1433 qq10 = _mm256_mul_ps(iq1,jq0);
1434
1435 /* Calculate table index by multiplying r with table scale and truncate to integer */
1436 rt = _mm256_mul_ps(r10,vftabscale);
1437 vfitab = _mm256_cvttps_epi32(rt);
1438 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1439 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1440 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1441 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1442 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
1443 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
1444
1445 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1446 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1447 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1448 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1449 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1450 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1451 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1452 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1453 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1454 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1455 Heps = _mm256_mul_ps(vfeps,H);
1456 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1457 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1458 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq10,FF),_mm256_mul_ps(vftabscale,rinv10)));
1459
1460 fscal = felec;
1461
1462 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1463
1464 /* Calculate temporary vectorial force */
1465 tx = _mm256_mul_ps(fscal,dx10);
1466 ty = _mm256_mul_ps(fscal,dy10);
1467 tz = _mm256_mul_ps(fscal,dz10);
1468
1469 /* Update vectorial force */
1470 fix1 = _mm256_add_ps(fix1,tx);
1471 fiy1 = _mm256_add_ps(fiy1,ty);
1472 fiz1 = _mm256_add_ps(fiz1,tz);
1473
1474 fjx0 = _mm256_add_ps(fjx0,tx);
1475 fjy0 = _mm256_add_ps(fjy0,ty);
1476 fjz0 = _mm256_add_ps(fjz0,tz);
1477
1478 /**************************
1479 * CALCULATE INTERACTIONS *
1480 **************************/
1481
1482 r20 = _mm256_mul_ps(rsq20,rinv20);
1483 r20 = _mm256_andnot_ps(dummy_mask,r20);
1484
1485 /* Compute parameters for interactions between i and j atoms */
1486 qq20 = _mm256_mul_ps(iq2,jq0);
1487
1488 /* Calculate table index by multiplying r with table scale and truncate to integer */
1489 rt = _mm256_mul_ps(r20,vftabscale);
1490 vfitab = _mm256_cvttps_epi32(rt);
1491 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1492 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1493 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1494 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1495 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
1496 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
1497
1498 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1499 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1500 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1501 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1502 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1503 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1504 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1505 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1506 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1507 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1508 Heps = _mm256_mul_ps(vfeps,H);
1509 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1510 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1511 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq20,FF),_mm256_mul_ps(vftabscale,rinv20)));
1512
1513 fscal = felec;
1514
1515 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1516
1517 /* Calculate temporary vectorial force */
1518 tx = _mm256_mul_ps(fscal,dx20);
1519 ty = _mm256_mul_ps(fscal,dy20);
1520 tz = _mm256_mul_ps(fscal,dz20);
1521
1522 /* Update vectorial force */
1523 fix2 = _mm256_add_ps(fix2,tx);
1524 fiy2 = _mm256_add_ps(fiy2,ty);
1525 fiz2 = _mm256_add_ps(fiz2,tz);
1526
1527 fjx0 = _mm256_add_ps(fjx0,tx);
1528 fjy0 = _mm256_add_ps(fjy0,ty);
1529 fjz0 = _mm256_add_ps(fjz0,tz);
1530
1531 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1532 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1533 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1534 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1535 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1536 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1537 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1538 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1539
1540 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1541
1542 /* Inner loop uses 145 flops */
1543 }
1544
1545 /* End of innermost loop */
1546
1547 gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1548 f+i_coord_offset,fshift+i_shift_offset);
1549
1550 /* Increment number of inner iterations */
1551 inneriter += j_index_end - j_index_start;
1552
1553 /* Outer loop uses 18 flops */
1554 }
1555
1556 /* Increment number of outer iterations */
1557 outeriter += nri;
1558
1559 /* Update outer/inner flops */
1560
1561 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*145);
1562 }
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