2 * Note: this file was generated by the Gromacs avx_256_single kernel generator.
4 * This source code is part of
8 * Copyright (c) 2001-2012, The GROMACS Development Team
10 * Gromacs is a library for molecular simulation and trajectory analysis,
11 * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
12 * a full list of developers and information, check out http://www.gromacs.org
14 * This program is free software; you can redistribute it and/or modify it under
15 * the terms of the GNU Lesser General Public License as published by the Free
16 * Software Foundation; either version 2 of the License, or (at your option) any
19 * To help fund GROMACS development, we humbly ask that you cite
20 * the papers people have written on it - you can find them on the website.
28 #include "../nb_kernel.h"
29 #include "types/simple.h"
33 #include "gmx_math_x86_avx_256_single.h"
34 #include "kernelutil_x86_avx_256_single.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW4P1_VF_avx_256_single
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: CubicSplineTable
40 * Geometry: Water4-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRF_VdwCSTab_GeomW4P1_VF_avx_256_single
45 (t_nblist * gmx_restrict nlist,
46 rvec * gmx_restrict xx,
47 rvec * gmx_restrict ff,
48 t_forcerec * gmx_restrict fr,
49 t_mdatoms * gmx_restrict mdatoms,
50 nb_kernel_data_t * gmx_restrict kernel_data,
51 t_nrnb * gmx_restrict nrnb)
53 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
54 * just 0 for non-waters.
55 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
56 * jnr indices corresponding to data put in the four positions in the SIMD register.
58 int i_shift_offset,i_coord_offset,outeriter,inneriter;
59 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
60 int jnrA,jnrB,jnrC,jnrD;
61 int jnrE,jnrF,jnrG,jnrH;
62 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
63 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
64 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
65 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
66 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
68 real *shiftvec,*fshift,*x,*f;
69 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
71 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
72 real * vdwioffsetptr0;
73 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
74 real * vdwioffsetptr1;
75 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
76 real * vdwioffsetptr2;
77 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
78 real * vdwioffsetptr3;
79 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
80 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
81 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
82 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
83 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
84 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
85 __m256 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
86 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
89 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
92 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
93 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
95 __m128i vfitab_lo,vfitab_hi;
96 __m128i ifour = _mm_set1_epi32(4);
97 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
99 __m256 dummy_mask,cutoff_mask;
100 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
101 __m256 one = _mm256_set1_ps(1.0);
102 __m256 two = _mm256_set1_ps(2.0);
108 jindex = nlist->jindex;
110 shiftidx = nlist->shift;
112 shiftvec = fr->shift_vec[0];
113 fshift = fr->fshift[0];
114 facel = _mm256_set1_ps(fr->epsfac);
115 charge = mdatoms->chargeA;
116 krf = _mm256_set1_ps(fr->ic->k_rf);
117 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
118 crf = _mm256_set1_ps(fr->ic->c_rf);
119 nvdwtype = fr->ntype;
121 vdwtype = mdatoms->typeA;
123 vftab = kernel_data->table_vdw->data;
124 vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
126 /* Setup water-specific parameters */
127 inr = nlist->iinr[0];
128 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
129 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
130 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
131 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
133 /* Avoid stupid compiler warnings */
134 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
147 for(iidx=0;iidx<4*DIM;iidx++)
152 /* Start outer loop over neighborlists */
153 for(iidx=0; iidx<nri; iidx++)
155 /* Load shift vector for this list */
156 i_shift_offset = DIM*shiftidx[iidx];
158 /* Load limits for loop over neighbors */
159 j_index_start = jindex[iidx];
160 j_index_end = jindex[iidx+1];
162 /* Get outer coordinate index */
164 i_coord_offset = DIM*inr;
166 /* Load i particle coords and add shift vector */
167 gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
168 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
170 fix0 = _mm256_setzero_ps();
171 fiy0 = _mm256_setzero_ps();
172 fiz0 = _mm256_setzero_ps();
173 fix1 = _mm256_setzero_ps();
174 fiy1 = _mm256_setzero_ps();
175 fiz1 = _mm256_setzero_ps();
176 fix2 = _mm256_setzero_ps();
177 fiy2 = _mm256_setzero_ps();
178 fiz2 = _mm256_setzero_ps();
179 fix3 = _mm256_setzero_ps();
180 fiy3 = _mm256_setzero_ps();
181 fiz3 = _mm256_setzero_ps();
183 /* Reset potential sums */
184 velecsum = _mm256_setzero_ps();
185 vvdwsum = _mm256_setzero_ps();
187 /* Start inner kernel loop */
188 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
191 /* Get j neighbor index, and coordinate index */
200 j_coord_offsetA = DIM*jnrA;
201 j_coord_offsetB = DIM*jnrB;
202 j_coord_offsetC = DIM*jnrC;
203 j_coord_offsetD = DIM*jnrD;
204 j_coord_offsetE = DIM*jnrE;
205 j_coord_offsetF = DIM*jnrF;
206 j_coord_offsetG = DIM*jnrG;
207 j_coord_offsetH = DIM*jnrH;
209 /* load j atom coordinates */
210 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
211 x+j_coord_offsetC,x+j_coord_offsetD,
212 x+j_coord_offsetE,x+j_coord_offsetF,
213 x+j_coord_offsetG,x+j_coord_offsetH,
216 /* Calculate displacement vector */
217 dx00 = _mm256_sub_ps(ix0,jx0);
218 dy00 = _mm256_sub_ps(iy0,jy0);
219 dz00 = _mm256_sub_ps(iz0,jz0);
220 dx10 = _mm256_sub_ps(ix1,jx0);
221 dy10 = _mm256_sub_ps(iy1,jy0);
222 dz10 = _mm256_sub_ps(iz1,jz0);
223 dx20 = _mm256_sub_ps(ix2,jx0);
224 dy20 = _mm256_sub_ps(iy2,jy0);
225 dz20 = _mm256_sub_ps(iz2,jz0);
226 dx30 = _mm256_sub_ps(ix3,jx0);
227 dy30 = _mm256_sub_ps(iy3,jy0);
228 dz30 = _mm256_sub_ps(iz3,jz0);
230 /* Calculate squared distance and things based on it */
231 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
232 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
233 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
234 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
236 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
237 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
238 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
239 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
241 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
242 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
243 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
245 /* Load parameters for j particles */
246 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
247 charge+jnrC+0,charge+jnrD+0,
248 charge+jnrE+0,charge+jnrF+0,
249 charge+jnrG+0,charge+jnrH+0);
250 vdwjidx0A = 2*vdwtype[jnrA+0];
251 vdwjidx0B = 2*vdwtype[jnrB+0];
252 vdwjidx0C = 2*vdwtype[jnrC+0];
253 vdwjidx0D = 2*vdwtype[jnrD+0];
254 vdwjidx0E = 2*vdwtype[jnrE+0];
255 vdwjidx0F = 2*vdwtype[jnrF+0];
256 vdwjidx0G = 2*vdwtype[jnrG+0];
257 vdwjidx0H = 2*vdwtype[jnrH+0];
259 fjx0 = _mm256_setzero_ps();
260 fjy0 = _mm256_setzero_ps();
261 fjz0 = _mm256_setzero_ps();
263 /**************************
264 * CALCULATE INTERACTIONS *
265 **************************/
267 r00 = _mm256_mul_ps(rsq00,rinv00);
269 /* Compute parameters for interactions between i and j atoms */
270 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
271 vdwioffsetptr0+vdwjidx0B,
272 vdwioffsetptr0+vdwjidx0C,
273 vdwioffsetptr0+vdwjidx0D,
274 vdwioffsetptr0+vdwjidx0E,
275 vdwioffsetptr0+vdwjidx0F,
276 vdwioffsetptr0+vdwjidx0G,
277 vdwioffsetptr0+vdwjidx0H,
280 /* Calculate table index by multiplying r with table scale and truncate to integer */
281 rt = _mm256_mul_ps(r00,vftabscale);
282 vfitab = _mm256_cvttps_epi32(rt);
283 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
284 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
285 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
286 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
287 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
288 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
290 /* CUBIC SPLINE TABLE DISPERSION */
291 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
292 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
293 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
294 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
295 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
296 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
297 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
298 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
299 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
300 Heps = _mm256_mul_ps(vfeps,H);
301 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
302 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
303 vvdw6 = _mm256_mul_ps(c6_00,VV);
304 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
305 fvdw6 = _mm256_mul_ps(c6_00,FF);
307 /* CUBIC SPLINE TABLE REPULSION */
308 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
309 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
310 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
311 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
312 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
313 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
314 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
315 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
316 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
317 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
318 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
319 Heps = _mm256_mul_ps(vfeps,H);
320 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
321 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
322 vvdw12 = _mm256_mul_ps(c12_00,VV);
323 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
324 fvdw12 = _mm256_mul_ps(c12_00,FF);
325 vvdw = _mm256_add_ps(vvdw12,vvdw6);
326 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
328 /* Update potential sum for this i atom from the interaction with this j atom. */
329 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
333 /* Calculate temporary vectorial force */
334 tx = _mm256_mul_ps(fscal,dx00);
335 ty = _mm256_mul_ps(fscal,dy00);
336 tz = _mm256_mul_ps(fscal,dz00);
338 /* Update vectorial force */
339 fix0 = _mm256_add_ps(fix0,tx);
340 fiy0 = _mm256_add_ps(fiy0,ty);
341 fiz0 = _mm256_add_ps(fiz0,tz);
343 fjx0 = _mm256_add_ps(fjx0,tx);
344 fjy0 = _mm256_add_ps(fjy0,ty);
345 fjz0 = _mm256_add_ps(fjz0,tz);
347 /**************************
348 * CALCULATE INTERACTIONS *
349 **************************/
351 /* Compute parameters for interactions between i and j atoms */
352 qq10 = _mm256_mul_ps(iq1,jq0);
354 /* REACTION-FIELD ELECTROSTATICS */
355 velec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
356 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
358 /* Update potential sum for this i atom from the interaction with this j atom. */
359 velecsum = _mm256_add_ps(velecsum,velec);
363 /* Calculate temporary vectorial force */
364 tx = _mm256_mul_ps(fscal,dx10);
365 ty = _mm256_mul_ps(fscal,dy10);
366 tz = _mm256_mul_ps(fscal,dz10);
368 /* Update vectorial force */
369 fix1 = _mm256_add_ps(fix1,tx);
370 fiy1 = _mm256_add_ps(fiy1,ty);
371 fiz1 = _mm256_add_ps(fiz1,tz);
373 fjx0 = _mm256_add_ps(fjx0,tx);
374 fjy0 = _mm256_add_ps(fjy0,ty);
375 fjz0 = _mm256_add_ps(fjz0,tz);
377 /**************************
378 * CALCULATE INTERACTIONS *
379 **************************/
381 /* Compute parameters for interactions between i and j atoms */
382 qq20 = _mm256_mul_ps(iq2,jq0);
384 /* REACTION-FIELD ELECTROSTATICS */
385 velec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
386 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
388 /* Update potential sum for this i atom from the interaction with this j atom. */
389 velecsum = _mm256_add_ps(velecsum,velec);
393 /* Calculate temporary vectorial force */
394 tx = _mm256_mul_ps(fscal,dx20);
395 ty = _mm256_mul_ps(fscal,dy20);
396 tz = _mm256_mul_ps(fscal,dz20);
398 /* Update vectorial force */
399 fix2 = _mm256_add_ps(fix2,tx);
400 fiy2 = _mm256_add_ps(fiy2,ty);
401 fiz2 = _mm256_add_ps(fiz2,tz);
403 fjx0 = _mm256_add_ps(fjx0,tx);
404 fjy0 = _mm256_add_ps(fjy0,ty);
405 fjz0 = _mm256_add_ps(fjz0,tz);
407 /**************************
408 * CALCULATE INTERACTIONS *
409 **************************/
411 /* Compute parameters for interactions between i and j atoms */
412 qq30 = _mm256_mul_ps(iq3,jq0);
414 /* REACTION-FIELD ELECTROSTATICS */
415 velec = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_add_ps(rinv30,_mm256_mul_ps(krf,rsq30)),crf));
416 felec = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_mul_ps(rinv30,rinvsq30),krf2));
418 /* Update potential sum for this i atom from the interaction with this j atom. */
419 velecsum = _mm256_add_ps(velecsum,velec);
423 /* Calculate temporary vectorial force */
424 tx = _mm256_mul_ps(fscal,dx30);
425 ty = _mm256_mul_ps(fscal,dy30);
426 tz = _mm256_mul_ps(fscal,dz30);
428 /* Update vectorial force */
429 fix3 = _mm256_add_ps(fix3,tx);
430 fiy3 = _mm256_add_ps(fiy3,ty);
431 fiz3 = _mm256_add_ps(fiz3,tz);
433 fjx0 = _mm256_add_ps(fjx0,tx);
434 fjy0 = _mm256_add_ps(fjy0,ty);
435 fjz0 = _mm256_add_ps(fjz0,tz);
437 fjptrA = f+j_coord_offsetA;
438 fjptrB = f+j_coord_offsetB;
439 fjptrC = f+j_coord_offsetC;
440 fjptrD = f+j_coord_offsetD;
441 fjptrE = f+j_coord_offsetE;
442 fjptrF = f+j_coord_offsetF;
443 fjptrG = f+j_coord_offsetG;
444 fjptrH = f+j_coord_offsetH;
446 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
448 /* Inner loop uses 155 flops */
454 /* Get j neighbor index, and coordinate index */
455 jnrlistA = jjnr[jidx];
456 jnrlistB = jjnr[jidx+1];
457 jnrlistC = jjnr[jidx+2];
458 jnrlistD = jjnr[jidx+3];
459 jnrlistE = jjnr[jidx+4];
460 jnrlistF = jjnr[jidx+5];
461 jnrlistG = jjnr[jidx+6];
462 jnrlistH = jjnr[jidx+7];
463 /* Sign of each element will be negative for non-real atoms.
464 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
465 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
467 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
468 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
470 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
471 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
472 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
473 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
474 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
475 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
476 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
477 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
478 j_coord_offsetA = DIM*jnrA;
479 j_coord_offsetB = DIM*jnrB;
480 j_coord_offsetC = DIM*jnrC;
481 j_coord_offsetD = DIM*jnrD;
482 j_coord_offsetE = DIM*jnrE;
483 j_coord_offsetF = DIM*jnrF;
484 j_coord_offsetG = DIM*jnrG;
485 j_coord_offsetH = DIM*jnrH;
487 /* load j atom coordinates */
488 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
489 x+j_coord_offsetC,x+j_coord_offsetD,
490 x+j_coord_offsetE,x+j_coord_offsetF,
491 x+j_coord_offsetG,x+j_coord_offsetH,
494 /* Calculate displacement vector */
495 dx00 = _mm256_sub_ps(ix0,jx0);
496 dy00 = _mm256_sub_ps(iy0,jy0);
497 dz00 = _mm256_sub_ps(iz0,jz0);
498 dx10 = _mm256_sub_ps(ix1,jx0);
499 dy10 = _mm256_sub_ps(iy1,jy0);
500 dz10 = _mm256_sub_ps(iz1,jz0);
501 dx20 = _mm256_sub_ps(ix2,jx0);
502 dy20 = _mm256_sub_ps(iy2,jy0);
503 dz20 = _mm256_sub_ps(iz2,jz0);
504 dx30 = _mm256_sub_ps(ix3,jx0);
505 dy30 = _mm256_sub_ps(iy3,jy0);
506 dz30 = _mm256_sub_ps(iz3,jz0);
508 /* Calculate squared distance and things based on it */
509 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
510 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
511 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
512 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
514 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
515 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
516 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
517 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
519 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
520 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
521 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
523 /* Load parameters for j particles */
524 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
525 charge+jnrC+0,charge+jnrD+0,
526 charge+jnrE+0,charge+jnrF+0,
527 charge+jnrG+0,charge+jnrH+0);
528 vdwjidx0A = 2*vdwtype[jnrA+0];
529 vdwjidx0B = 2*vdwtype[jnrB+0];
530 vdwjidx0C = 2*vdwtype[jnrC+0];
531 vdwjidx0D = 2*vdwtype[jnrD+0];
532 vdwjidx0E = 2*vdwtype[jnrE+0];
533 vdwjidx0F = 2*vdwtype[jnrF+0];
534 vdwjidx0G = 2*vdwtype[jnrG+0];
535 vdwjidx0H = 2*vdwtype[jnrH+0];
537 fjx0 = _mm256_setzero_ps();
538 fjy0 = _mm256_setzero_ps();
539 fjz0 = _mm256_setzero_ps();
541 /**************************
542 * CALCULATE INTERACTIONS *
543 **************************/
545 r00 = _mm256_mul_ps(rsq00,rinv00);
546 r00 = _mm256_andnot_ps(dummy_mask,r00);
548 /* Compute parameters for interactions between i and j atoms */
549 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
550 vdwioffsetptr0+vdwjidx0B,
551 vdwioffsetptr0+vdwjidx0C,
552 vdwioffsetptr0+vdwjidx0D,
553 vdwioffsetptr0+vdwjidx0E,
554 vdwioffsetptr0+vdwjidx0F,
555 vdwioffsetptr0+vdwjidx0G,
556 vdwioffsetptr0+vdwjidx0H,
559 /* Calculate table index by multiplying r with table scale and truncate to integer */
560 rt = _mm256_mul_ps(r00,vftabscale);
561 vfitab = _mm256_cvttps_epi32(rt);
562 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
563 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
564 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
565 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
566 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
567 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
569 /* CUBIC SPLINE TABLE DISPERSION */
570 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
571 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
572 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
573 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
574 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
575 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
576 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
577 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
578 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
579 Heps = _mm256_mul_ps(vfeps,H);
580 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
581 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
582 vvdw6 = _mm256_mul_ps(c6_00,VV);
583 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
584 fvdw6 = _mm256_mul_ps(c6_00,FF);
586 /* CUBIC SPLINE TABLE REPULSION */
587 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
588 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
589 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
590 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
591 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
592 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
593 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
594 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
595 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
596 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
597 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
598 Heps = _mm256_mul_ps(vfeps,H);
599 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
600 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
601 vvdw12 = _mm256_mul_ps(c12_00,VV);
602 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
603 fvdw12 = _mm256_mul_ps(c12_00,FF);
604 vvdw = _mm256_add_ps(vvdw12,vvdw6);
605 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
607 /* Update potential sum for this i atom from the interaction with this j atom. */
608 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
609 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
613 fscal = _mm256_andnot_ps(dummy_mask,fscal);
615 /* Calculate temporary vectorial force */
616 tx = _mm256_mul_ps(fscal,dx00);
617 ty = _mm256_mul_ps(fscal,dy00);
618 tz = _mm256_mul_ps(fscal,dz00);
620 /* Update vectorial force */
621 fix0 = _mm256_add_ps(fix0,tx);
622 fiy0 = _mm256_add_ps(fiy0,ty);
623 fiz0 = _mm256_add_ps(fiz0,tz);
625 fjx0 = _mm256_add_ps(fjx0,tx);
626 fjy0 = _mm256_add_ps(fjy0,ty);
627 fjz0 = _mm256_add_ps(fjz0,tz);
629 /**************************
630 * CALCULATE INTERACTIONS *
631 **************************/
633 /* Compute parameters for interactions between i and j atoms */
634 qq10 = _mm256_mul_ps(iq1,jq0);
636 /* REACTION-FIELD ELECTROSTATICS */
637 velec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
638 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
640 /* Update potential sum for this i atom from the interaction with this j atom. */
641 velec = _mm256_andnot_ps(dummy_mask,velec);
642 velecsum = _mm256_add_ps(velecsum,velec);
646 fscal = _mm256_andnot_ps(dummy_mask,fscal);
648 /* Calculate temporary vectorial force */
649 tx = _mm256_mul_ps(fscal,dx10);
650 ty = _mm256_mul_ps(fscal,dy10);
651 tz = _mm256_mul_ps(fscal,dz10);
653 /* Update vectorial force */
654 fix1 = _mm256_add_ps(fix1,tx);
655 fiy1 = _mm256_add_ps(fiy1,ty);
656 fiz1 = _mm256_add_ps(fiz1,tz);
658 fjx0 = _mm256_add_ps(fjx0,tx);
659 fjy0 = _mm256_add_ps(fjy0,ty);
660 fjz0 = _mm256_add_ps(fjz0,tz);
662 /**************************
663 * CALCULATE INTERACTIONS *
664 **************************/
666 /* Compute parameters for interactions between i and j atoms */
667 qq20 = _mm256_mul_ps(iq2,jq0);
669 /* REACTION-FIELD ELECTROSTATICS */
670 velec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
671 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
673 /* Update potential sum for this i atom from the interaction with this j atom. */
674 velec = _mm256_andnot_ps(dummy_mask,velec);
675 velecsum = _mm256_add_ps(velecsum,velec);
679 fscal = _mm256_andnot_ps(dummy_mask,fscal);
681 /* Calculate temporary vectorial force */
682 tx = _mm256_mul_ps(fscal,dx20);
683 ty = _mm256_mul_ps(fscal,dy20);
684 tz = _mm256_mul_ps(fscal,dz20);
686 /* Update vectorial force */
687 fix2 = _mm256_add_ps(fix2,tx);
688 fiy2 = _mm256_add_ps(fiy2,ty);
689 fiz2 = _mm256_add_ps(fiz2,tz);
691 fjx0 = _mm256_add_ps(fjx0,tx);
692 fjy0 = _mm256_add_ps(fjy0,ty);
693 fjz0 = _mm256_add_ps(fjz0,tz);
695 /**************************
696 * CALCULATE INTERACTIONS *
697 **************************/
699 /* Compute parameters for interactions between i and j atoms */
700 qq30 = _mm256_mul_ps(iq3,jq0);
702 /* REACTION-FIELD ELECTROSTATICS */
703 velec = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_add_ps(rinv30,_mm256_mul_ps(krf,rsq30)),crf));
704 felec = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_mul_ps(rinv30,rinvsq30),krf2));
706 /* Update potential sum for this i atom from the interaction with this j atom. */
707 velec = _mm256_andnot_ps(dummy_mask,velec);
708 velecsum = _mm256_add_ps(velecsum,velec);
712 fscal = _mm256_andnot_ps(dummy_mask,fscal);
714 /* Calculate temporary vectorial force */
715 tx = _mm256_mul_ps(fscal,dx30);
716 ty = _mm256_mul_ps(fscal,dy30);
717 tz = _mm256_mul_ps(fscal,dz30);
719 /* Update vectorial force */
720 fix3 = _mm256_add_ps(fix3,tx);
721 fiy3 = _mm256_add_ps(fiy3,ty);
722 fiz3 = _mm256_add_ps(fiz3,tz);
724 fjx0 = _mm256_add_ps(fjx0,tx);
725 fjy0 = _mm256_add_ps(fjy0,ty);
726 fjz0 = _mm256_add_ps(fjz0,tz);
728 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
729 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
730 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
731 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
732 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
733 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
734 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
735 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
737 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
739 /* Inner loop uses 156 flops */
742 /* End of innermost loop */
744 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
745 f+i_coord_offset,fshift+i_shift_offset);
748 /* Update potential energies */
749 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
750 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
752 /* Increment number of inner iterations */
753 inneriter += j_index_end - j_index_start;
755 /* Outer loop uses 26 flops */
758 /* Increment number of outer iterations */
761 /* Update outer/inner flops */
763 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*156);
766 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW4P1_F_avx_256_single
767 * Electrostatics interaction: ReactionField
768 * VdW interaction: CubicSplineTable
769 * Geometry: Water4-Particle
770 * Calculate force/pot: Force
773 nb_kernel_ElecRF_VdwCSTab_GeomW4P1_F_avx_256_single
774 (t_nblist * gmx_restrict nlist,
775 rvec * gmx_restrict xx,
776 rvec * gmx_restrict ff,
777 t_forcerec * gmx_restrict fr,
778 t_mdatoms * gmx_restrict mdatoms,
779 nb_kernel_data_t * gmx_restrict kernel_data,
780 t_nrnb * gmx_restrict nrnb)
782 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
783 * just 0 for non-waters.
784 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
785 * jnr indices corresponding to data put in the four positions in the SIMD register.
787 int i_shift_offset,i_coord_offset,outeriter,inneriter;
788 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
789 int jnrA,jnrB,jnrC,jnrD;
790 int jnrE,jnrF,jnrG,jnrH;
791 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
792 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
793 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
794 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
795 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
797 real *shiftvec,*fshift,*x,*f;
798 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
800 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
801 real * vdwioffsetptr0;
802 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
803 real * vdwioffsetptr1;
804 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
805 real * vdwioffsetptr2;
806 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
807 real * vdwioffsetptr3;
808 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
809 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
810 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
811 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
812 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
813 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
814 __m256 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
815 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
818 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
821 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
822 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
824 __m128i vfitab_lo,vfitab_hi;
825 __m128i ifour = _mm_set1_epi32(4);
826 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
828 __m256 dummy_mask,cutoff_mask;
829 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
830 __m256 one = _mm256_set1_ps(1.0);
831 __m256 two = _mm256_set1_ps(2.0);
837 jindex = nlist->jindex;
839 shiftidx = nlist->shift;
841 shiftvec = fr->shift_vec[0];
842 fshift = fr->fshift[0];
843 facel = _mm256_set1_ps(fr->epsfac);
844 charge = mdatoms->chargeA;
845 krf = _mm256_set1_ps(fr->ic->k_rf);
846 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
847 crf = _mm256_set1_ps(fr->ic->c_rf);
848 nvdwtype = fr->ntype;
850 vdwtype = mdatoms->typeA;
852 vftab = kernel_data->table_vdw->data;
853 vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
855 /* Setup water-specific parameters */
856 inr = nlist->iinr[0];
857 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
858 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
859 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
860 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
862 /* Avoid stupid compiler warnings */
863 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
876 for(iidx=0;iidx<4*DIM;iidx++)
881 /* Start outer loop over neighborlists */
882 for(iidx=0; iidx<nri; iidx++)
884 /* Load shift vector for this list */
885 i_shift_offset = DIM*shiftidx[iidx];
887 /* Load limits for loop over neighbors */
888 j_index_start = jindex[iidx];
889 j_index_end = jindex[iidx+1];
891 /* Get outer coordinate index */
893 i_coord_offset = DIM*inr;
895 /* Load i particle coords and add shift vector */
896 gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
897 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
899 fix0 = _mm256_setzero_ps();
900 fiy0 = _mm256_setzero_ps();
901 fiz0 = _mm256_setzero_ps();
902 fix1 = _mm256_setzero_ps();
903 fiy1 = _mm256_setzero_ps();
904 fiz1 = _mm256_setzero_ps();
905 fix2 = _mm256_setzero_ps();
906 fiy2 = _mm256_setzero_ps();
907 fiz2 = _mm256_setzero_ps();
908 fix3 = _mm256_setzero_ps();
909 fiy3 = _mm256_setzero_ps();
910 fiz3 = _mm256_setzero_ps();
912 /* Start inner kernel loop */
913 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
916 /* Get j neighbor index, and coordinate index */
925 j_coord_offsetA = DIM*jnrA;
926 j_coord_offsetB = DIM*jnrB;
927 j_coord_offsetC = DIM*jnrC;
928 j_coord_offsetD = DIM*jnrD;
929 j_coord_offsetE = DIM*jnrE;
930 j_coord_offsetF = DIM*jnrF;
931 j_coord_offsetG = DIM*jnrG;
932 j_coord_offsetH = DIM*jnrH;
934 /* load j atom coordinates */
935 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
936 x+j_coord_offsetC,x+j_coord_offsetD,
937 x+j_coord_offsetE,x+j_coord_offsetF,
938 x+j_coord_offsetG,x+j_coord_offsetH,
941 /* Calculate displacement vector */
942 dx00 = _mm256_sub_ps(ix0,jx0);
943 dy00 = _mm256_sub_ps(iy0,jy0);
944 dz00 = _mm256_sub_ps(iz0,jz0);
945 dx10 = _mm256_sub_ps(ix1,jx0);
946 dy10 = _mm256_sub_ps(iy1,jy0);
947 dz10 = _mm256_sub_ps(iz1,jz0);
948 dx20 = _mm256_sub_ps(ix2,jx0);
949 dy20 = _mm256_sub_ps(iy2,jy0);
950 dz20 = _mm256_sub_ps(iz2,jz0);
951 dx30 = _mm256_sub_ps(ix3,jx0);
952 dy30 = _mm256_sub_ps(iy3,jy0);
953 dz30 = _mm256_sub_ps(iz3,jz0);
955 /* Calculate squared distance and things based on it */
956 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
957 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
958 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
959 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
961 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
962 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
963 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
964 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
966 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
967 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
968 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
970 /* Load parameters for j particles */
971 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
972 charge+jnrC+0,charge+jnrD+0,
973 charge+jnrE+0,charge+jnrF+0,
974 charge+jnrG+0,charge+jnrH+0);
975 vdwjidx0A = 2*vdwtype[jnrA+0];
976 vdwjidx0B = 2*vdwtype[jnrB+0];
977 vdwjidx0C = 2*vdwtype[jnrC+0];
978 vdwjidx0D = 2*vdwtype[jnrD+0];
979 vdwjidx0E = 2*vdwtype[jnrE+0];
980 vdwjidx0F = 2*vdwtype[jnrF+0];
981 vdwjidx0G = 2*vdwtype[jnrG+0];
982 vdwjidx0H = 2*vdwtype[jnrH+0];
984 fjx0 = _mm256_setzero_ps();
985 fjy0 = _mm256_setzero_ps();
986 fjz0 = _mm256_setzero_ps();
988 /**************************
989 * CALCULATE INTERACTIONS *
990 **************************/
992 r00 = _mm256_mul_ps(rsq00,rinv00);
994 /* Compute parameters for interactions between i and j atoms */
995 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
996 vdwioffsetptr0+vdwjidx0B,
997 vdwioffsetptr0+vdwjidx0C,
998 vdwioffsetptr0+vdwjidx0D,
999 vdwioffsetptr0+vdwjidx0E,
1000 vdwioffsetptr0+vdwjidx0F,
1001 vdwioffsetptr0+vdwjidx0G,
1002 vdwioffsetptr0+vdwjidx0H,
1005 /* Calculate table index by multiplying r with table scale and truncate to integer */
1006 rt = _mm256_mul_ps(r00,vftabscale);
1007 vfitab = _mm256_cvttps_epi32(rt);
1008 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1009 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1010 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1011 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1012 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
1013 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
1015 /* CUBIC SPLINE TABLE DISPERSION */
1016 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1017 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1018 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1019 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1020 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1021 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1022 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1023 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1024 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1025 Heps = _mm256_mul_ps(vfeps,H);
1026 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1027 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1028 fvdw6 = _mm256_mul_ps(c6_00,FF);
1030 /* CUBIC SPLINE TABLE REPULSION */
1031 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
1032 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
1033 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1034 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1035 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1036 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1037 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1038 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1039 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1040 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1041 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1042 Heps = _mm256_mul_ps(vfeps,H);
1043 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1044 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1045 fvdw12 = _mm256_mul_ps(c12_00,FF);
1046 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
1050 /* Calculate temporary vectorial force */
1051 tx = _mm256_mul_ps(fscal,dx00);
1052 ty = _mm256_mul_ps(fscal,dy00);
1053 tz = _mm256_mul_ps(fscal,dz00);
1055 /* Update vectorial force */
1056 fix0 = _mm256_add_ps(fix0,tx);
1057 fiy0 = _mm256_add_ps(fiy0,ty);
1058 fiz0 = _mm256_add_ps(fiz0,tz);
1060 fjx0 = _mm256_add_ps(fjx0,tx);
1061 fjy0 = _mm256_add_ps(fjy0,ty);
1062 fjz0 = _mm256_add_ps(fjz0,tz);
1064 /**************************
1065 * CALCULATE INTERACTIONS *
1066 **************************/
1068 /* Compute parameters for interactions between i and j atoms */
1069 qq10 = _mm256_mul_ps(iq1,jq0);
1071 /* REACTION-FIELD ELECTROSTATICS */
1072 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
1076 /* Calculate temporary vectorial force */
1077 tx = _mm256_mul_ps(fscal,dx10);
1078 ty = _mm256_mul_ps(fscal,dy10);
1079 tz = _mm256_mul_ps(fscal,dz10);
1081 /* Update vectorial force */
1082 fix1 = _mm256_add_ps(fix1,tx);
1083 fiy1 = _mm256_add_ps(fiy1,ty);
1084 fiz1 = _mm256_add_ps(fiz1,tz);
1086 fjx0 = _mm256_add_ps(fjx0,tx);
1087 fjy0 = _mm256_add_ps(fjy0,ty);
1088 fjz0 = _mm256_add_ps(fjz0,tz);
1090 /**************************
1091 * CALCULATE INTERACTIONS *
1092 **************************/
1094 /* Compute parameters for interactions between i and j atoms */
1095 qq20 = _mm256_mul_ps(iq2,jq0);
1097 /* REACTION-FIELD ELECTROSTATICS */
1098 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
1102 /* Calculate temporary vectorial force */
1103 tx = _mm256_mul_ps(fscal,dx20);
1104 ty = _mm256_mul_ps(fscal,dy20);
1105 tz = _mm256_mul_ps(fscal,dz20);
1107 /* Update vectorial force */
1108 fix2 = _mm256_add_ps(fix2,tx);
1109 fiy2 = _mm256_add_ps(fiy2,ty);
1110 fiz2 = _mm256_add_ps(fiz2,tz);
1112 fjx0 = _mm256_add_ps(fjx0,tx);
1113 fjy0 = _mm256_add_ps(fjy0,ty);
1114 fjz0 = _mm256_add_ps(fjz0,tz);
1116 /**************************
1117 * CALCULATE INTERACTIONS *
1118 **************************/
1120 /* Compute parameters for interactions between i and j atoms */
1121 qq30 = _mm256_mul_ps(iq3,jq0);
1123 /* REACTION-FIELD ELECTROSTATICS */
1124 felec = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_mul_ps(rinv30,rinvsq30),krf2));
1128 /* Calculate temporary vectorial force */
1129 tx = _mm256_mul_ps(fscal,dx30);
1130 ty = _mm256_mul_ps(fscal,dy30);
1131 tz = _mm256_mul_ps(fscal,dz30);
1133 /* Update vectorial force */
1134 fix3 = _mm256_add_ps(fix3,tx);
1135 fiy3 = _mm256_add_ps(fiy3,ty);
1136 fiz3 = _mm256_add_ps(fiz3,tz);
1138 fjx0 = _mm256_add_ps(fjx0,tx);
1139 fjy0 = _mm256_add_ps(fjy0,ty);
1140 fjz0 = _mm256_add_ps(fjz0,tz);
1142 fjptrA = f+j_coord_offsetA;
1143 fjptrB = f+j_coord_offsetB;
1144 fjptrC = f+j_coord_offsetC;
1145 fjptrD = f+j_coord_offsetD;
1146 fjptrE = f+j_coord_offsetE;
1147 fjptrF = f+j_coord_offsetF;
1148 fjptrG = f+j_coord_offsetG;
1149 fjptrH = f+j_coord_offsetH;
1151 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1153 /* Inner loop uses 132 flops */
1156 if(jidx<j_index_end)
1159 /* Get j neighbor index, and coordinate index */
1160 jnrlistA = jjnr[jidx];
1161 jnrlistB = jjnr[jidx+1];
1162 jnrlistC = jjnr[jidx+2];
1163 jnrlistD = jjnr[jidx+3];
1164 jnrlistE = jjnr[jidx+4];
1165 jnrlistF = jjnr[jidx+5];
1166 jnrlistG = jjnr[jidx+6];
1167 jnrlistH = jjnr[jidx+7];
1168 /* Sign of each element will be negative for non-real atoms.
1169 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1170 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1172 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1173 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1175 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1176 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1177 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1178 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1179 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
1180 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
1181 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
1182 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
1183 j_coord_offsetA = DIM*jnrA;
1184 j_coord_offsetB = DIM*jnrB;
1185 j_coord_offsetC = DIM*jnrC;
1186 j_coord_offsetD = DIM*jnrD;
1187 j_coord_offsetE = DIM*jnrE;
1188 j_coord_offsetF = DIM*jnrF;
1189 j_coord_offsetG = DIM*jnrG;
1190 j_coord_offsetH = DIM*jnrH;
1192 /* load j atom coordinates */
1193 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1194 x+j_coord_offsetC,x+j_coord_offsetD,
1195 x+j_coord_offsetE,x+j_coord_offsetF,
1196 x+j_coord_offsetG,x+j_coord_offsetH,
1199 /* Calculate displacement vector */
1200 dx00 = _mm256_sub_ps(ix0,jx0);
1201 dy00 = _mm256_sub_ps(iy0,jy0);
1202 dz00 = _mm256_sub_ps(iz0,jz0);
1203 dx10 = _mm256_sub_ps(ix1,jx0);
1204 dy10 = _mm256_sub_ps(iy1,jy0);
1205 dz10 = _mm256_sub_ps(iz1,jz0);
1206 dx20 = _mm256_sub_ps(ix2,jx0);
1207 dy20 = _mm256_sub_ps(iy2,jy0);
1208 dz20 = _mm256_sub_ps(iz2,jz0);
1209 dx30 = _mm256_sub_ps(ix3,jx0);
1210 dy30 = _mm256_sub_ps(iy3,jy0);
1211 dz30 = _mm256_sub_ps(iz3,jz0);
1213 /* Calculate squared distance and things based on it */
1214 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1215 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1216 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1217 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
1219 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
1220 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
1221 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
1222 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
1224 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
1225 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
1226 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
1228 /* Load parameters for j particles */
1229 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1230 charge+jnrC+0,charge+jnrD+0,
1231 charge+jnrE+0,charge+jnrF+0,
1232 charge+jnrG+0,charge+jnrH+0);
1233 vdwjidx0A = 2*vdwtype[jnrA+0];
1234 vdwjidx0B = 2*vdwtype[jnrB+0];
1235 vdwjidx0C = 2*vdwtype[jnrC+0];
1236 vdwjidx0D = 2*vdwtype[jnrD+0];
1237 vdwjidx0E = 2*vdwtype[jnrE+0];
1238 vdwjidx0F = 2*vdwtype[jnrF+0];
1239 vdwjidx0G = 2*vdwtype[jnrG+0];
1240 vdwjidx0H = 2*vdwtype[jnrH+0];
1242 fjx0 = _mm256_setzero_ps();
1243 fjy0 = _mm256_setzero_ps();
1244 fjz0 = _mm256_setzero_ps();
1246 /**************************
1247 * CALCULATE INTERACTIONS *
1248 **************************/
1250 r00 = _mm256_mul_ps(rsq00,rinv00);
1251 r00 = _mm256_andnot_ps(dummy_mask,r00);
1253 /* Compute parameters for interactions between i and j atoms */
1254 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1255 vdwioffsetptr0+vdwjidx0B,
1256 vdwioffsetptr0+vdwjidx0C,
1257 vdwioffsetptr0+vdwjidx0D,
1258 vdwioffsetptr0+vdwjidx0E,
1259 vdwioffsetptr0+vdwjidx0F,
1260 vdwioffsetptr0+vdwjidx0G,
1261 vdwioffsetptr0+vdwjidx0H,
1264 /* Calculate table index by multiplying r with table scale and truncate to integer */
1265 rt = _mm256_mul_ps(r00,vftabscale);
1266 vfitab = _mm256_cvttps_epi32(rt);
1267 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1268 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1269 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1270 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1271 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
1272 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
1274 /* CUBIC SPLINE TABLE DISPERSION */
1275 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1276 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1277 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1278 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1279 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1280 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1281 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1282 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1283 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1284 Heps = _mm256_mul_ps(vfeps,H);
1285 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1286 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1287 fvdw6 = _mm256_mul_ps(c6_00,FF);
1289 /* CUBIC SPLINE TABLE REPULSION */
1290 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
1291 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
1292 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1293 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1294 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1295 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1296 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1297 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1298 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1299 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1300 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1301 Heps = _mm256_mul_ps(vfeps,H);
1302 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1303 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1304 fvdw12 = _mm256_mul_ps(c12_00,FF);
1305 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
1309 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1311 /* Calculate temporary vectorial force */
1312 tx = _mm256_mul_ps(fscal,dx00);
1313 ty = _mm256_mul_ps(fscal,dy00);
1314 tz = _mm256_mul_ps(fscal,dz00);
1316 /* Update vectorial force */
1317 fix0 = _mm256_add_ps(fix0,tx);
1318 fiy0 = _mm256_add_ps(fiy0,ty);
1319 fiz0 = _mm256_add_ps(fiz0,tz);
1321 fjx0 = _mm256_add_ps(fjx0,tx);
1322 fjy0 = _mm256_add_ps(fjy0,ty);
1323 fjz0 = _mm256_add_ps(fjz0,tz);
1325 /**************************
1326 * CALCULATE INTERACTIONS *
1327 **************************/
1329 /* Compute parameters for interactions between i and j atoms */
1330 qq10 = _mm256_mul_ps(iq1,jq0);
1332 /* REACTION-FIELD ELECTROSTATICS */
1333 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
1337 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1339 /* Calculate temporary vectorial force */
1340 tx = _mm256_mul_ps(fscal,dx10);
1341 ty = _mm256_mul_ps(fscal,dy10);
1342 tz = _mm256_mul_ps(fscal,dz10);
1344 /* Update vectorial force */
1345 fix1 = _mm256_add_ps(fix1,tx);
1346 fiy1 = _mm256_add_ps(fiy1,ty);
1347 fiz1 = _mm256_add_ps(fiz1,tz);
1349 fjx0 = _mm256_add_ps(fjx0,tx);
1350 fjy0 = _mm256_add_ps(fjy0,ty);
1351 fjz0 = _mm256_add_ps(fjz0,tz);
1353 /**************************
1354 * CALCULATE INTERACTIONS *
1355 **************************/
1357 /* Compute parameters for interactions between i and j atoms */
1358 qq20 = _mm256_mul_ps(iq2,jq0);
1360 /* REACTION-FIELD ELECTROSTATICS */
1361 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
1365 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1367 /* Calculate temporary vectorial force */
1368 tx = _mm256_mul_ps(fscal,dx20);
1369 ty = _mm256_mul_ps(fscal,dy20);
1370 tz = _mm256_mul_ps(fscal,dz20);
1372 /* Update vectorial force */
1373 fix2 = _mm256_add_ps(fix2,tx);
1374 fiy2 = _mm256_add_ps(fiy2,ty);
1375 fiz2 = _mm256_add_ps(fiz2,tz);
1377 fjx0 = _mm256_add_ps(fjx0,tx);
1378 fjy0 = _mm256_add_ps(fjy0,ty);
1379 fjz0 = _mm256_add_ps(fjz0,tz);
1381 /**************************
1382 * CALCULATE INTERACTIONS *
1383 **************************/
1385 /* Compute parameters for interactions between i and j atoms */
1386 qq30 = _mm256_mul_ps(iq3,jq0);
1388 /* REACTION-FIELD ELECTROSTATICS */
1389 felec = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_mul_ps(rinv30,rinvsq30),krf2));
1393 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1395 /* Calculate temporary vectorial force */
1396 tx = _mm256_mul_ps(fscal,dx30);
1397 ty = _mm256_mul_ps(fscal,dy30);
1398 tz = _mm256_mul_ps(fscal,dz30);
1400 /* Update vectorial force */
1401 fix3 = _mm256_add_ps(fix3,tx);
1402 fiy3 = _mm256_add_ps(fiy3,ty);
1403 fiz3 = _mm256_add_ps(fiz3,tz);
1405 fjx0 = _mm256_add_ps(fjx0,tx);
1406 fjy0 = _mm256_add_ps(fjy0,ty);
1407 fjz0 = _mm256_add_ps(fjz0,tz);
1409 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1410 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1411 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1412 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1413 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1414 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1415 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1416 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1418 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1420 /* Inner loop uses 133 flops */
1423 /* End of innermost loop */
1425 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1426 f+i_coord_offset,fshift+i_shift_offset);
1428 /* Increment number of inner iterations */
1429 inneriter += j_index_end - j_index_start;
1431 /* Outer loop uses 24 flops */
1434 /* Increment number of outer iterations */
1437 /* Update outer/inner flops */
1439 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*133);