2 * This file is part of the GROMACS molecular simulation package.
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.
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.
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.
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
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.
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.
36 * Note: this file was generated by the GROMACS avx_256_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_avx_256_single.h"
50 #include "kernelutil_x86_avx_256_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_VF_avx_256_single
54 * Electrostatics interaction: Ewald
55 * VdW interaction: LJEwald
56 * Geometry: Water3-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_VF_avx_256_single
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrE,jnrF,jnrG,jnrH;
78 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
79 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
80 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
81 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
82 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
84 real *shiftvec,*fshift,*x,*f;
85 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
87 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
88 real * vdwioffsetptr0;
89 real * vdwgridioffsetptr0;
90 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
91 real * vdwioffsetptr1;
92 real * vdwgridioffsetptr1;
93 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
94 real * vdwioffsetptr2;
95 real * vdwgridioffsetptr2;
96 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
97 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
98 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
99 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
100 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
101 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
102 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
105 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
108 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
109 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
114 __m256 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
115 __m256 one_half = _mm256_set1_ps(0.5);
116 __m256 minus_one = _mm256_set1_ps(-1.0);
118 __m128i ewitab_lo,ewitab_hi;
119 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
120 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
122 __m256 dummy_mask,cutoff_mask;
123 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
124 __m256 one = _mm256_set1_ps(1.0);
125 __m256 two = _mm256_set1_ps(2.0);
131 jindex = nlist->jindex;
133 shiftidx = nlist->shift;
135 shiftvec = fr->shift_vec[0];
136 fshift = fr->fshift[0];
137 facel = _mm256_set1_ps(fr->epsfac);
138 charge = mdatoms->chargeA;
139 nvdwtype = fr->ntype;
141 vdwtype = mdatoms->typeA;
142 vdwgridparam = fr->ljpme_c6grid;
143 sh_lj_ewald = _mm256_set1_ps(fr->ic->sh_lj_ewald);
144 ewclj = _mm256_set1_ps(fr->ewaldcoeff_lj);
145 ewclj2 = _mm256_mul_ps(minus_one,_mm256_mul_ps(ewclj,ewclj));
147 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
148 beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
149 beta2 = _mm256_mul_ps(beta,beta);
150 beta3 = _mm256_mul_ps(beta,beta2);
152 ewtab = fr->ic->tabq_coul_FDV0;
153 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
154 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
156 /* Setup water-specific parameters */
157 inr = nlist->iinr[0];
158 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
159 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
160 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
161 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
162 vdwgridioffsetptr0 = vdwgridparam+2*nvdwtype*vdwtype[inr+0];
164 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
165 rcutoff_scalar = fr->rcoulomb;
166 rcutoff = _mm256_set1_ps(rcutoff_scalar);
167 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
169 sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
170 rvdw = _mm256_set1_ps(fr->rvdw);
172 /* Avoid stupid compiler warnings */
173 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
186 for(iidx=0;iidx<4*DIM;iidx++)
191 /* Start outer loop over neighborlists */
192 for(iidx=0; iidx<nri; iidx++)
194 /* Load shift vector for this list */
195 i_shift_offset = DIM*shiftidx[iidx];
197 /* Load limits for loop over neighbors */
198 j_index_start = jindex[iidx];
199 j_index_end = jindex[iidx+1];
201 /* Get outer coordinate index */
203 i_coord_offset = DIM*inr;
205 /* Load i particle coords and add shift vector */
206 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
207 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
209 fix0 = _mm256_setzero_ps();
210 fiy0 = _mm256_setzero_ps();
211 fiz0 = _mm256_setzero_ps();
212 fix1 = _mm256_setzero_ps();
213 fiy1 = _mm256_setzero_ps();
214 fiz1 = _mm256_setzero_ps();
215 fix2 = _mm256_setzero_ps();
216 fiy2 = _mm256_setzero_ps();
217 fiz2 = _mm256_setzero_ps();
219 /* Reset potential sums */
220 velecsum = _mm256_setzero_ps();
221 vvdwsum = _mm256_setzero_ps();
223 /* Start inner kernel loop */
224 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
227 /* Get j neighbor index, and coordinate index */
236 j_coord_offsetA = DIM*jnrA;
237 j_coord_offsetB = DIM*jnrB;
238 j_coord_offsetC = DIM*jnrC;
239 j_coord_offsetD = DIM*jnrD;
240 j_coord_offsetE = DIM*jnrE;
241 j_coord_offsetF = DIM*jnrF;
242 j_coord_offsetG = DIM*jnrG;
243 j_coord_offsetH = DIM*jnrH;
245 /* load j atom coordinates */
246 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
247 x+j_coord_offsetC,x+j_coord_offsetD,
248 x+j_coord_offsetE,x+j_coord_offsetF,
249 x+j_coord_offsetG,x+j_coord_offsetH,
252 /* Calculate displacement vector */
253 dx00 = _mm256_sub_ps(ix0,jx0);
254 dy00 = _mm256_sub_ps(iy0,jy0);
255 dz00 = _mm256_sub_ps(iz0,jz0);
256 dx10 = _mm256_sub_ps(ix1,jx0);
257 dy10 = _mm256_sub_ps(iy1,jy0);
258 dz10 = _mm256_sub_ps(iz1,jz0);
259 dx20 = _mm256_sub_ps(ix2,jx0);
260 dy20 = _mm256_sub_ps(iy2,jy0);
261 dz20 = _mm256_sub_ps(iz2,jz0);
263 /* Calculate squared distance and things based on it */
264 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
265 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
266 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
268 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
269 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
270 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
272 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
273 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
274 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
276 /* Load parameters for j particles */
277 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
278 charge+jnrC+0,charge+jnrD+0,
279 charge+jnrE+0,charge+jnrF+0,
280 charge+jnrG+0,charge+jnrH+0);
281 vdwjidx0A = 2*vdwtype[jnrA+0];
282 vdwjidx0B = 2*vdwtype[jnrB+0];
283 vdwjidx0C = 2*vdwtype[jnrC+0];
284 vdwjidx0D = 2*vdwtype[jnrD+0];
285 vdwjidx0E = 2*vdwtype[jnrE+0];
286 vdwjidx0F = 2*vdwtype[jnrF+0];
287 vdwjidx0G = 2*vdwtype[jnrG+0];
288 vdwjidx0H = 2*vdwtype[jnrH+0];
290 fjx0 = _mm256_setzero_ps();
291 fjy0 = _mm256_setzero_ps();
292 fjz0 = _mm256_setzero_ps();
294 /**************************
295 * CALCULATE INTERACTIONS *
296 **************************/
298 if (gmx_mm256_any_lt(rsq00,rcutoff2))
301 r00 = _mm256_mul_ps(rsq00,rinv00);
303 /* Compute parameters for interactions between i and j atoms */
304 qq00 = _mm256_mul_ps(iq0,jq0);
305 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
306 vdwioffsetptr0+vdwjidx0B,
307 vdwioffsetptr0+vdwjidx0C,
308 vdwioffsetptr0+vdwjidx0D,
309 vdwioffsetptr0+vdwjidx0E,
310 vdwioffsetptr0+vdwjidx0F,
311 vdwioffsetptr0+vdwjidx0G,
312 vdwioffsetptr0+vdwjidx0H,
315 c6grid_00 = gmx_mm256_load_8real_swizzle_ps(vdwgridioffsetptr0+vdwjidx0A,
316 vdwgridioffsetptr0+vdwjidx0B,
317 vdwgridioffsetptr0+vdwjidx0C,
318 vdwgridioffsetptr0+vdwjidx0D,
319 vdwgridioffsetptr0+vdwjidx0E,
320 vdwgridioffsetptr0+vdwjidx0F,
321 vdwgridioffsetptr0+vdwjidx0G,
322 vdwgridioffsetptr0+vdwjidx0H);
324 /* EWALD ELECTROSTATICS */
326 /* Analytical PME correction */
327 zeta2 = _mm256_mul_ps(beta2,rsq00);
328 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
329 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
330 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
331 felec = _mm256_mul_ps(qq00,felec);
332 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
333 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
334 velec = _mm256_sub_ps(_mm256_sub_ps(rinv00,sh_ewald),pmecorrV);
335 velec = _mm256_mul_ps(qq00,velec);
337 /* Analytical LJ-PME */
338 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
339 ewcljrsq = _mm256_mul_ps(ewclj2,rsq00);
340 ewclj6 = _mm256_mul_ps(ewclj2,_mm256_mul_ps(ewclj2,ewclj2));
341 exponent = gmx_simd_exp_r(ewcljrsq);
342 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
343 poly = _mm256_mul_ps(exponent,_mm256_add_ps(_mm256_sub_ps(one,ewcljrsq),_mm256_mul_ps(_mm256_mul_ps(ewcljrsq,ewcljrsq),one_half)));
344 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
345 vvdw6 = _mm256_mul_ps(_mm256_sub_ps(c6_00,_mm256_mul_ps(c6grid_00,_mm256_sub_ps(one,poly))),rinvsix);
346 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
347 vvdw = _mm256_sub_ps(_mm256_mul_ps( _mm256_sub_ps(vvdw12 , _mm256_mul_ps(c12_00,_mm256_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
348 _mm256_mul_ps( _mm256_sub_ps(vvdw6,_mm256_add_ps(_mm256_mul_ps(c6_00,sh_vdw_invrcut6),_mm256_mul_ps(c6grid_00,sh_lj_ewald))),one_sixth));
349 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
350 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,_mm256_sub_ps(vvdw6,_mm256_mul_ps(_mm256_mul_ps(c6grid_00,one_sixth),_mm256_mul_ps(exponent,ewclj6)))),rinvsq00);
352 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
354 /* Update potential sum for this i atom from the interaction with this j atom. */
355 velec = _mm256_and_ps(velec,cutoff_mask);
356 velecsum = _mm256_add_ps(velecsum,velec);
357 vvdw = _mm256_and_ps(vvdw,cutoff_mask);
358 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
360 fscal = _mm256_add_ps(felec,fvdw);
362 fscal = _mm256_and_ps(fscal,cutoff_mask);
364 /* Calculate temporary vectorial force */
365 tx = _mm256_mul_ps(fscal,dx00);
366 ty = _mm256_mul_ps(fscal,dy00);
367 tz = _mm256_mul_ps(fscal,dz00);
369 /* Update vectorial force */
370 fix0 = _mm256_add_ps(fix0,tx);
371 fiy0 = _mm256_add_ps(fiy0,ty);
372 fiz0 = _mm256_add_ps(fiz0,tz);
374 fjx0 = _mm256_add_ps(fjx0,tx);
375 fjy0 = _mm256_add_ps(fjy0,ty);
376 fjz0 = _mm256_add_ps(fjz0,tz);
380 /**************************
381 * CALCULATE INTERACTIONS *
382 **************************/
384 if (gmx_mm256_any_lt(rsq10,rcutoff2))
387 r10 = _mm256_mul_ps(rsq10,rinv10);
389 /* Compute parameters for interactions between i and j atoms */
390 qq10 = _mm256_mul_ps(iq1,jq0);
392 /* EWALD ELECTROSTATICS */
394 /* Analytical PME correction */
395 zeta2 = _mm256_mul_ps(beta2,rsq10);
396 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
397 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
398 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
399 felec = _mm256_mul_ps(qq10,felec);
400 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
401 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
402 velec = _mm256_sub_ps(_mm256_sub_ps(rinv10,sh_ewald),pmecorrV);
403 velec = _mm256_mul_ps(qq10,velec);
405 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
407 /* Update potential sum for this i atom from the interaction with this j atom. */
408 velec = _mm256_and_ps(velec,cutoff_mask);
409 velecsum = _mm256_add_ps(velecsum,velec);
413 fscal = _mm256_and_ps(fscal,cutoff_mask);
415 /* Calculate temporary vectorial force */
416 tx = _mm256_mul_ps(fscal,dx10);
417 ty = _mm256_mul_ps(fscal,dy10);
418 tz = _mm256_mul_ps(fscal,dz10);
420 /* Update vectorial force */
421 fix1 = _mm256_add_ps(fix1,tx);
422 fiy1 = _mm256_add_ps(fiy1,ty);
423 fiz1 = _mm256_add_ps(fiz1,tz);
425 fjx0 = _mm256_add_ps(fjx0,tx);
426 fjy0 = _mm256_add_ps(fjy0,ty);
427 fjz0 = _mm256_add_ps(fjz0,tz);
431 /**************************
432 * CALCULATE INTERACTIONS *
433 **************************/
435 if (gmx_mm256_any_lt(rsq20,rcutoff2))
438 r20 = _mm256_mul_ps(rsq20,rinv20);
440 /* Compute parameters for interactions between i and j atoms */
441 qq20 = _mm256_mul_ps(iq2,jq0);
443 /* EWALD ELECTROSTATICS */
445 /* Analytical PME correction */
446 zeta2 = _mm256_mul_ps(beta2,rsq20);
447 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
448 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
449 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
450 felec = _mm256_mul_ps(qq20,felec);
451 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
452 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
453 velec = _mm256_sub_ps(_mm256_sub_ps(rinv20,sh_ewald),pmecorrV);
454 velec = _mm256_mul_ps(qq20,velec);
456 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
458 /* Update potential sum for this i atom from the interaction with this j atom. */
459 velec = _mm256_and_ps(velec,cutoff_mask);
460 velecsum = _mm256_add_ps(velecsum,velec);
464 fscal = _mm256_and_ps(fscal,cutoff_mask);
466 /* Calculate temporary vectorial force */
467 tx = _mm256_mul_ps(fscal,dx20);
468 ty = _mm256_mul_ps(fscal,dy20);
469 tz = _mm256_mul_ps(fscal,dz20);
471 /* Update vectorial force */
472 fix2 = _mm256_add_ps(fix2,tx);
473 fiy2 = _mm256_add_ps(fiy2,ty);
474 fiz2 = _mm256_add_ps(fiz2,tz);
476 fjx0 = _mm256_add_ps(fjx0,tx);
477 fjy0 = _mm256_add_ps(fjy0,ty);
478 fjz0 = _mm256_add_ps(fjz0,tz);
482 fjptrA = f+j_coord_offsetA;
483 fjptrB = f+j_coord_offsetB;
484 fjptrC = f+j_coord_offsetC;
485 fjptrD = f+j_coord_offsetD;
486 fjptrE = f+j_coord_offsetE;
487 fjptrF = f+j_coord_offsetF;
488 fjptrG = f+j_coord_offsetG;
489 fjptrH = f+j_coord_offsetH;
491 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
493 /* Inner loop uses 366 flops */
499 /* Get j neighbor index, and coordinate index */
500 jnrlistA = jjnr[jidx];
501 jnrlistB = jjnr[jidx+1];
502 jnrlistC = jjnr[jidx+2];
503 jnrlistD = jjnr[jidx+3];
504 jnrlistE = jjnr[jidx+4];
505 jnrlistF = jjnr[jidx+5];
506 jnrlistG = jjnr[jidx+6];
507 jnrlistH = jjnr[jidx+7];
508 /* Sign of each element will be negative for non-real atoms.
509 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
510 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
512 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
513 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
515 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
516 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
517 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
518 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
519 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
520 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
521 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
522 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
523 j_coord_offsetA = DIM*jnrA;
524 j_coord_offsetB = DIM*jnrB;
525 j_coord_offsetC = DIM*jnrC;
526 j_coord_offsetD = DIM*jnrD;
527 j_coord_offsetE = DIM*jnrE;
528 j_coord_offsetF = DIM*jnrF;
529 j_coord_offsetG = DIM*jnrG;
530 j_coord_offsetH = DIM*jnrH;
532 /* load j atom coordinates */
533 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
534 x+j_coord_offsetC,x+j_coord_offsetD,
535 x+j_coord_offsetE,x+j_coord_offsetF,
536 x+j_coord_offsetG,x+j_coord_offsetH,
539 /* Calculate displacement vector */
540 dx00 = _mm256_sub_ps(ix0,jx0);
541 dy00 = _mm256_sub_ps(iy0,jy0);
542 dz00 = _mm256_sub_ps(iz0,jz0);
543 dx10 = _mm256_sub_ps(ix1,jx0);
544 dy10 = _mm256_sub_ps(iy1,jy0);
545 dz10 = _mm256_sub_ps(iz1,jz0);
546 dx20 = _mm256_sub_ps(ix2,jx0);
547 dy20 = _mm256_sub_ps(iy2,jy0);
548 dz20 = _mm256_sub_ps(iz2,jz0);
550 /* Calculate squared distance and things based on it */
551 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
552 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
553 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
555 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
556 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
557 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
559 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
560 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
561 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
563 /* Load parameters for j particles */
564 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
565 charge+jnrC+0,charge+jnrD+0,
566 charge+jnrE+0,charge+jnrF+0,
567 charge+jnrG+0,charge+jnrH+0);
568 vdwjidx0A = 2*vdwtype[jnrA+0];
569 vdwjidx0B = 2*vdwtype[jnrB+0];
570 vdwjidx0C = 2*vdwtype[jnrC+0];
571 vdwjidx0D = 2*vdwtype[jnrD+0];
572 vdwjidx0E = 2*vdwtype[jnrE+0];
573 vdwjidx0F = 2*vdwtype[jnrF+0];
574 vdwjidx0G = 2*vdwtype[jnrG+0];
575 vdwjidx0H = 2*vdwtype[jnrH+0];
577 fjx0 = _mm256_setzero_ps();
578 fjy0 = _mm256_setzero_ps();
579 fjz0 = _mm256_setzero_ps();
581 /**************************
582 * CALCULATE INTERACTIONS *
583 **************************/
585 if (gmx_mm256_any_lt(rsq00,rcutoff2))
588 r00 = _mm256_mul_ps(rsq00,rinv00);
589 r00 = _mm256_andnot_ps(dummy_mask,r00);
591 /* Compute parameters for interactions between i and j atoms */
592 qq00 = _mm256_mul_ps(iq0,jq0);
593 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
594 vdwioffsetptr0+vdwjidx0B,
595 vdwioffsetptr0+vdwjidx0C,
596 vdwioffsetptr0+vdwjidx0D,
597 vdwioffsetptr0+vdwjidx0E,
598 vdwioffsetptr0+vdwjidx0F,
599 vdwioffsetptr0+vdwjidx0G,
600 vdwioffsetptr0+vdwjidx0H,
603 c6grid_00 = gmx_mm256_load_8real_swizzle_ps(vdwgridioffsetptr0+vdwjidx0A,
604 vdwgridioffsetptr0+vdwjidx0B,
605 vdwgridioffsetptr0+vdwjidx0C,
606 vdwgridioffsetptr0+vdwjidx0D,
607 vdwgridioffsetptr0+vdwjidx0E,
608 vdwgridioffsetptr0+vdwjidx0F,
609 vdwgridioffsetptr0+vdwjidx0G,
610 vdwgridioffsetptr0+vdwjidx0H);
612 /* EWALD ELECTROSTATICS */
614 /* Analytical PME correction */
615 zeta2 = _mm256_mul_ps(beta2,rsq00);
616 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
617 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
618 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
619 felec = _mm256_mul_ps(qq00,felec);
620 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
621 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
622 velec = _mm256_sub_ps(_mm256_sub_ps(rinv00,sh_ewald),pmecorrV);
623 velec = _mm256_mul_ps(qq00,velec);
625 /* Analytical LJ-PME */
626 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
627 ewcljrsq = _mm256_mul_ps(ewclj2,rsq00);
628 ewclj6 = _mm256_mul_ps(ewclj2,_mm256_mul_ps(ewclj2,ewclj2));
629 exponent = gmx_simd_exp_r(ewcljrsq);
630 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
631 poly = _mm256_mul_ps(exponent,_mm256_add_ps(_mm256_sub_ps(one,ewcljrsq),_mm256_mul_ps(_mm256_mul_ps(ewcljrsq,ewcljrsq),one_half)));
632 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
633 vvdw6 = _mm256_mul_ps(_mm256_sub_ps(c6_00,_mm256_mul_ps(c6grid_00,_mm256_sub_ps(one,poly))),rinvsix);
634 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
635 vvdw = _mm256_sub_ps(_mm256_mul_ps( _mm256_sub_ps(vvdw12 , _mm256_mul_ps(c12_00,_mm256_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
636 _mm256_mul_ps( _mm256_sub_ps(vvdw6,_mm256_add_ps(_mm256_mul_ps(c6_00,sh_vdw_invrcut6),_mm256_mul_ps(c6grid_00,sh_lj_ewald))),one_sixth));
637 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
638 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,_mm256_sub_ps(vvdw6,_mm256_mul_ps(_mm256_mul_ps(c6grid_00,one_sixth),_mm256_mul_ps(exponent,ewclj6)))),rinvsq00);
640 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
642 /* Update potential sum for this i atom from the interaction with this j atom. */
643 velec = _mm256_and_ps(velec,cutoff_mask);
644 velec = _mm256_andnot_ps(dummy_mask,velec);
645 velecsum = _mm256_add_ps(velecsum,velec);
646 vvdw = _mm256_and_ps(vvdw,cutoff_mask);
647 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
648 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
650 fscal = _mm256_add_ps(felec,fvdw);
652 fscal = _mm256_and_ps(fscal,cutoff_mask);
654 fscal = _mm256_andnot_ps(dummy_mask,fscal);
656 /* Calculate temporary vectorial force */
657 tx = _mm256_mul_ps(fscal,dx00);
658 ty = _mm256_mul_ps(fscal,dy00);
659 tz = _mm256_mul_ps(fscal,dz00);
661 /* Update vectorial force */
662 fix0 = _mm256_add_ps(fix0,tx);
663 fiy0 = _mm256_add_ps(fiy0,ty);
664 fiz0 = _mm256_add_ps(fiz0,tz);
666 fjx0 = _mm256_add_ps(fjx0,tx);
667 fjy0 = _mm256_add_ps(fjy0,ty);
668 fjz0 = _mm256_add_ps(fjz0,tz);
672 /**************************
673 * CALCULATE INTERACTIONS *
674 **************************/
676 if (gmx_mm256_any_lt(rsq10,rcutoff2))
679 r10 = _mm256_mul_ps(rsq10,rinv10);
680 r10 = _mm256_andnot_ps(dummy_mask,r10);
682 /* Compute parameters for interactions between i and j atoms */
683 qq10 = _mm256_mul_ps(iq1,jq0);
685 /* EWALD ELECTROSTATICS */
687 /* Analytical PME correction */
688 zeta2 = _mm256_mul_ps(beta2,rsq10);
689 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
690 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
691 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
692 felec = _mm256_mul_ps(qq10,felec);
693 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
694 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
695 velec = _mm256_sub_ps(_mm256_sub_ps(rinv10,sh_ewald),pmecorrV);
696 velec = _mm256_mul_ps(qq10,velec);
698 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
700 /* Update potential sum for this i atom from the interaction with this j atom. */
701 velec = _mm256_and_ps(velec,cutoff_mask);
702 velec = _mm256_andnot_ps(dummy_mask,velec);
703 velecsum = _mm256_add_ps(velecsum,velec);
707 fscal = _mm256_and_ps(fscal,cutoff_mask);
709 fscal = _mm256_andnot_ps(dummy_mask,fscal);
711 /* Calculate temporary vectorial force */
712 tx = _mm256_mul_ps(fscal,dx10);
713 ty = _mm256_mul_ps(fscal,dy10);
714 tz = _mm256_mul_ps(fscal,dz10);
716 /* Update vectorial force */
717 fix1 = _mm256_add_ps(fix1,tx);
718 fiy1 = _mm256_add_ps(fiy1,ty);
719 fiz1 = _mm256_add_ps(fiz1,tz);
721 fjx0 = _mm256_add_ps(fjx0,tx);
722 fjy0 = _mm256_add_ps(fjy0,ty);
723 fjz0 = _mm256_add_ps(fjz0,tz);
727 /**************************
728 * CALCULATE INTERACTIONS *
729 **************************/
731 if (gmx_mm256_any_lt(rsq20,rcutoff2))
734 r20 = _mm256_mul_ps(rsq20,rinv20);
735 r20 = _mm256_andnot_ps(dummy_mask,r20);
737 /* Compute parameters for interactions between i and j atoms */
738 qq20 = _mm256_mul_ps(iq2,jq0);
740 /* EWALD ELECTROSTATICS */
742 /* Analytical PME correction */
743 zeta2 = _mm256_mul_ps(beta2,rsq20);
744 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
745 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
746 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
747 felec = _mm256_mul_ps(qq20,felec);
748 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
749 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
750 velec = _mm256_sub_ps(_mm256_sub_ps(rinv20,sh_ewald),pmecorrV);
751 velec = _mm256_mul_ps(qq20,velec);
753 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
755 /* Update potential sum for this i atom from the interaction with this j atom. */
756 velec = _mm256_and_ps(velec,cutoff_mask);
757 velec = _mm256_andnot_ps(dummy_mask,velec);
758 velecsum = _mm256_add_ps(velecsum,velec);
762 fscal = _mm256_and_ps(fscal,cutoff_mask);
764 fscal = _mm256_andnot_ps(dummy_mask,fscal);
766 /* Calculate temporary vectorial force */
767 tx = _mm256_mul_ps(fscal,dx20);
768 ty = _mm256_mul_ps(fscal,dy20);
769 tz = _mm256_mul_ps(fscal,dz20);
771 /* Update vectorial force */
772 fix2 = _mm256_add_ps(fix2,tx);
773 fiy2 = _mm256_add_ps(fiy2,ty);
774 fiz2 = _mm256_add_ps(fiz2,tz);
776 fjx0 = _mm256_add_ps(fjx0,tx);
777 fjy0 = _mm256_add_ps(fjy0,ty);
778 fjz0 = _mm256_add_ps(fjz0,tz);
782 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
783 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
784 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
785 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
786 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
787 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
788 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
789 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
791 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
793 /* Inner loop uses 369 flops */
796 /* End of innermost loop */
798 gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
799 f+i_coord_offset,fshift+i_shift_offset);
802 /* Update potential energies */
803 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
804 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
806 /* Increment number of inner iterations */
807 inneriter += j_index_end - j_index_start;
809 /* Outer loop uses 20 flops */
812 /* Increment number of outer iterations */
815 /* Update outer/inner flops */
817 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*369);
820 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_F_avx_256_single
821 * Electrostatics interaction: Ewald
822 * VdW interaction: LJEwald
823 * Geometry: Water3-Particle
824 * Calculate force/pot: Force
827 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_F_avx_256_single
828 (t_nblist * gmx_restrict nlist,
829 rvec * gmx_restrict xx,
830 rvec * gmx_restrict ff,
831 t_forcerec * gmx_restrict fr,
832 t_mdatoms * gmx_restrict mdatoms,
833 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
834 t_nrnb * gmx_restrict nrnb)
836 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
837 * just 0 for non-waters.
838 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
839 * jnr indices corresponding to data put in the four positions in the SIMD register.
841 int i_shift_offset,i_coord_offset,outeriter,inneriter;
842 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
843 int jnrA,jnrB,jnrC,jnrD;
844 int jnrE,jnrF,jnrG,jnrH;
845 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
846 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
847 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
848 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
849 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
851 real *shiftvec,*fshift,*x,*f;
852 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
854 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
855 real * vdwioffsetptr0;
856 real * vdwgridioffsetptr0;
857 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
858 real * vdwioffsetptr1;
859 real * vdwgridioffsetptr1;
860 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
861 real * vdwioffsetptr2;
862 real * vdwgridioffsetptr2;
863 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
864 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
865 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
866 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
867 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
868 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
869 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
872 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
875 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
876 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
881 __m256 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
882 __m256 one_half = _mm256_set1_ps(0.5);
883 __m256 minus_one = _mm256_set1_ps(-1.0);
885 __m128i ewitab_lo,ewitab_hi;
886 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
887 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
889 __m256 dummy_mask,cutoff_mask;
890 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
891 __m256 one = _mm256_set1_ps(1.0);
892 __m256 two = _mm256_set1_ps(2.0);
898 jindex = nlist->jindex;
900 shiftidx = nlist->shift;
902 shiftvec = fr->shift_vec[0];
903 fshift = fr->fshift[0];
904 facel = _mm256_set1_ps(fr->epsfac);
905 charge = mdatoms->chargeA;
906 nvdwtype = fr->ntype;
908 vdwtype = mdatoms->typeA;
909 vdwgridparam = fr->ljpme_c6grid;
910 sh_lj_ewald = _mm256_set1_ps(fr->ic->sh_lj_ewald);
911 ewclj = _mm256_set1_ps(fr->ewaldcoeff_lj);
912 ewclj2 = _mm256_mul_ps(minus_one,_mm256_mul_ps(ewclj,ewclj));
914 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
915 beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
916 beta2 = _mm256_mul_ps(beta,beta);
917 beta3 = _mm256_mul_ps(beta,beta2);
919 ewtab = fr->ic->tabq_coul_F;
920 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
921 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
923 /* Setup water-specific parameters */
924 inr = nlist->iinr[0];
925 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
926 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
927 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
928 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
929 vdwgridioffsetptr0 = vdwgridparam+2*nvdwtype*vdwtype[inr+0];
931 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
932 rcutoff_scalar = fr->rcoulomb;
933 rcutoff = _mm256_set1_ps(rcutoff_scalar);
934 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
936 sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
937 rvdw = _mm256_set1_ps(fr->rvdw);
939 /* Avoid stupid compiler warnings */
940 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
953 for(iidx=0;iidx<4*DIM;iidx++)
958 /* Start outer loop over neighborlists */
959 for(iidx=0; iidx<nri; iidx++)
961 /* Load shift vector for this list */
962 i_shift_offset = DIM*shiftidx[iidx];
964 /* Load limits for loop over neighbors */
965 j_index_start = jindex[iidx];
966 j_index_end = jindex[iidx+1];
968 /* Get outer coordinate index */
970 i_coord_offset = DIM*inr;
972 /* Load i particle coords and add shift vector */
973 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
974 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
976 fix0 = _mm256_setzero_ps();
977 fiy0 = _mm256_setzero_ps();
978 fiz0 = _mm256_setzero_ps();
979 fix1 = _mm256_setzero_ps();
980 fiy1 = _mm256_setzero_ps();
981 fiz1 = _mm256_setzero_ps();
982 fix2 = _mm256_setzero_ps();
983 fiy2 = _mm256_setzero_ps();
984 fiz2 = _mm256_setzero_ps();
986 /* Start inner kernel loop */
987 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
990 /* Get j neighbor index, and coordinate index */
999 j_coord_offsetA = DIM*jnrA;
1000 j_coord_offsetB = DIM*jnrB;
1001 j_coord_offsetC = DIM*jnrC;
1002 j_coord_offsetD = DIM*jnrD;
1003 j_coord_offsetE = DIM*jnrE;
1004 j_coord_offsetF = DIM*jnrF;
1005 j_coord_offsetG = DIM*jnrG;
1006 j_coord_offsetH = DIM*jnrH;
1008 /* load j atom coordinates */
1009 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1010 x+j_coord_offsetC,x+j_coord_offsetD,
1011 x+j_coord_offsetE,x+j_coord_offsetF,
1012 x+j_coord_offsetG,x+j_coord_offsetH,
1015 /* Calculate displacement vector */
1016 dx00 = _mm256_sub_ps(ix0,jx0);
1017 dy00 = _mm256_sub_ps(iy0,jy0);
1018 dz00 = _mm256_sub_ps(iz0,jz0);
1019 dx10 = _mm256_sub_ps(ix1,jx0);
1020 dy10 = _mm256_sub_ps(iy1,jy0);
1021 dz10 = _mm256_sub_ps(iz1,jz0);
1022 dx20 = _mm256_sub_ps(ix2,jx0);
1023 dy20 = _mm256_sub_ps(iy2,jy0);
1024 dz20 = _mm256_sub_ps(iz2,jz0);
1026 /* Calculate squared distance and things based on it */
1027 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1028 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1029 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1031 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
1032 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
1033 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
1035 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
1036 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
1037 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
1039 /* Load parameters for j particles */
1040 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1041 charge+jnrC+0,charge+jnrD+0,
1042 charge+jnrE+0,charge+jnrF+0,
1043 charge+jnrG+0,charge+jnrH+0);
1044 vdwjidx0A = 2*vdwtype[jnrA+0];
1045 vdwjidx0B = 2*vdwtype[jnrB+0];
1046 vdwjidx0C = 2*vdwtype[jnrC+0];
1047 vdwjidx0D = 2*vdwtype[jnrD+0];
1048 vdwjidx0E = 2*vdwtype[jnrE+0];
1049 vdwjidx0F = 2*vdwtype[jnrF+0];
1050 vdwjidx0G = 2*vdwtype[jnrG+0];
1051 vdwjidx0H = 2*vdwtype[jnrH+0];
1053 fjx0 = _mm256_setzero_ps();
1054 fjy0 = _mm256_setzero_ps();
1055 fjz0 = _mm256_setzero_ps();
1057 /**************************
1058 * CALCULATE INTERACTIONS *
1059 **************************/
1061 if (gmx_mm256_any_lt(rsq00,rcutoff2))
1064 r00 = _mm256_mul_ps(rsq00,rinv00);
1066 /* Compute parameters for interactions between i and j atoms */
1067 qq00 = _mm256_mul_ps(iq0,jq0);
1068 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1069 vdwioffsetptr0+vdwjidx0B,
1070 vdwioffsetptr0+vdwjidx0C,
1071 vdwioffsetptr0+vdwjidx0D,
1072 vdwioffsetptr0+vdwjidx0E,
1073 vdwioffsetptr0+vdwjidx0F,
1074 vdwioffsetptr0+vdwjidx0G,
1075 vdwioffsetptr0+vdwjidx0H,
1078 c6grid_00 = gmx_mm256_load_8real_swizzle_ps(vdwgridioffsetptr0+vdwjidx0A,
1079 vdwgridioffsetptr0+vdwjidx0B,
1080 vdwgridioffsetptr0+vdwjidx0C,
1081 vdwgridioffsetptr0+vdwjidx0D,
1082 vdwgridioffsetptr0+vdwjidx0E,
1083 vdwgridioffsetptr0+vdwjidx0F,
1084 vdwgridioffsetptr0+vdwjidx0G,
1085 vdwgridioffsetptr0+vdwjidx0H);
1087 /* EWALD ELECTROSTATICS */
1089 /* Analytical PME correction */
1090 zeta2 = _mm256_mul_ps(beta2,rsq00);
1091 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
1092 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1093 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1094 felec = _mm256_mul_ps(qq00,felec);
1096 /* Analytical LJ-PME */
1097 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1098 ewcljrsq = _mm256_mul_ps(ewclj2,rsq00);
1099 ewclj6 = _mm256_mul_ps(ewclj2,_mm256_mul_ps(ewclj2,ewclj2));
1100 exponent = gmx_simd_exp_r(ewcljrsq);
1101 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1102 poly = _mm256_mul_ps(exponent,_mm256_add_ps(_mm256_sub_ps(one,ewcljrsq),_mm256_mul_ps(_mm256_mul_ps(ewcljrsq,ewcljrsq),one_half)));
1103 /* f6A = 6 * C6grid * (1 - poly) */
1104 f6A = _mm256_mul_ps(c6grid_00,_mm256_sub_ps(one,poly));
1105 /* f6B = C6grid * exponent * beta^6 */
1106 f6B = _mm256_mul_ps(_mm256_mul_ps(c6grid_00,one_sixth),_mm256_mul_ps(exponent,ewclj6));
1107 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1108 fvdw = _mm256_mul_ps(_mm256_add_ps(_mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),_mm256_sub_ps(c6_00,f6A)),rinvsix),f6B),rinvsq00);
1110 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
1112 fscal = _mm256_add_ps(felec,fvdw);
1114 fscal = _mm256_and_ps(fscal,cutoff_mask);
1116 /* Calculate temporary vectorial force */
1117 tx = _mm256_mul_ps(fscal,dx00);
1118 ty = _mm256_mul_ps(fscal,dy00);
1119 tz = _mm256_mul_ps(fscal,dz00);
1121 /* Update vectorial force */
1122 fix0 = _mm256_add_ps(fix0,tx);
1123 fiy0 = _mm256_add_ps(fiy0,ty);
1124 fiz0 = _mm256_add_ps(fiz0,tz);
1126 fjx0 = _mm256_add_ps(fjx0,tx);
1127 fjy0 = _mm256_add_ps(fjy0,ty);
1128 fjz0 = _mm256_add_ps(fjz0,tz);
1132 /**************************
1133 * CALCULATE INTERACTIONS *
1134 **************************/
1136 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1139 r10 = _mm256_mul_ps(rsq10,rinv10);
1141 /* Compute parameters for interactions between i and j atoms */
1142 qq10 = _mm256_mul_ps(iq1,jq0);
1144 /* EWALD ELECTROSTATICS */
1146 /* Analytical PME correction */
1147 zeta2 = _mm256_mul_ps(beta2,rsq10);
1148 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
1149 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1150 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1151 felec = _mm256_mul_ps(qq10,felec);
1153 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
1157 fscal = _mm256_and_ps(fscal,cutoff_mask);
1159 /* Calculate temporary vectorial force */
1160 tx = _mm256_mul_ps(fscal,dx10);
1161 ty = _mm256_mul_ps(fscal,dy10);
1162 tz = _mm256_mul_ps(fscal,dz10);
1164 /* Update vectorial force */
1165 fix1 = _mm256_add_ps(fix1,tx);
1166 fiy1 = _mm256_add_ps(fiy1,ty);
1167 fiz1 = _mm256_add_ps(fiz1,tz);
1169 fjx0 = _mm256_add_ps(fjx0,tx);
1170 fjy0 = _mm256_add_ps(fjy0,ty);
1171 fjz0 = _mm256_add_ps(fjz0,tz);
1175 /**************************
1176 * CALCULATE INTERACTIONS *
1177 **************************/
1179 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1182 r20 = _mm256_mul_ps(rsq20,rinv20);
1184 /* Compute parameters for interactions between i and j atoms */
1185 qq20 = _mm256_mul_ps(iq2,jq0);
1187 /* EWALD ELECTROSTATICS */
1189 /* Analytical PME correction */
1190 zeta2 = _mm256_mul_ps(beta2,rsq20);
1191 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
1192 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1193 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1194 felec = _mm256_mul_ps(qq20,felec);
1196 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
1200 fscal = _mm256_and_ps(fscal,cutoff_mask);
1202 /* Calculate temporary vectorial force */
1203 tx = _mm256_mul_ps(fscal,dx20);
1204 ty = _mm256_mul_ps(fscal,dy20);
1205 tz = _mm256_mul_ps(fscal,dz20);
1207 /* Update vectorial force */
1208 fix2 = _mm256_add_ps(fix2,tx);
1209 fiy2 = _mm256_add_ps(fiy2,ty);
1210 fiz2 = _mm256_add_ps(fiz2,tz);
1212 fjx0 = _mm256_add_ps(fjx0,tx);
1213 fjy0 = _mm256_add_ps(fjy0,ty);
1214 fjz0 = _mm256_add_ps(fjz0,tz);
1218 fjptrA = f+j_coord_offsetA;
1219 fjptrB = f+j_coord_offsetB;
1220 fjptrC = f+j_coord_offsetC;
1221 fjptrD = f+j_coord_offsetD;
1222 fjptrE = f+j_coord_offsetE;
1223 fjptrF = f+j_coord_offsetF;
1224 fjptrG = f+j_coord_offsetG;
1225 fjptrH = f+j_coord_offsetH;
1227 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1229 /* Inner loop uses 203 flops */
1232 if(jidx<j_index_end)
1235 /* Get j neighbor index, and coordinate index */
1236 jnrlistA = jjnr[jidx];
1237 jnrlistB = jjnr[jidx+1];
1238 jnrlistC = jjnr[jidx+2];
1239 jnrlistD = jjnr[jidx+3];
1240 jnrlistE = jjnr[jidx+4];
1241 jnrlistF = jjnr[jidx+5];
1242 jnrlistG = jjnr[jidx+6];
1243 jnrlistH = jjnr[jidx+7];
1244 /* Sign of each element will be negative for non-real atoms.
1245 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1246 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1248 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1249 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1251 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1252 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1253 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1254 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1255 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
1256 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
1257 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
1258 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
1259 j_coord_offsetA = DIM*jnrA;
1260 j_coord_offsetB = DIM*jnrB;
1261 j_coord_offsetC = DIM*jnrC;
1262 j_coord_offsetD = DIM*jnrD;
1263 j_coord_offsetE = DIM*jnrE;
1264 j_coord_offsetF = DIM*jnrF;
1265 j_coord_offsetG = DIM*jnrG;
1266 j_coord_offsetH = DIM*jnrH;
1268 /* load j atom coordinates */
1269 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1270 x+j_coord_offsetC,x+j_coord_offsetD,
1271 x+j_coord_offsetE,x+j_coord_offsetF,
1272 x+j_coord_offsetG,x+j_coord_offsetH,
1275 /* Calculate displacement vector */
1276 dx00 = _mm256_sub_ps(ix0,jx0);
1277 dy00 = _mm256_sub_ps(iy0,jy0);
1278 dz00 = _mm256_sub_ps(iz0,jz0);
1279 dx10 = _mm256_sub_ps(ix1,jx0);
1280 dy10 = _mm256_sub_ps(iy1,jy0);
1281 dz10 = _mm256_sub_ps(iz1,jz0);
1282 dx20 = _mm256_sub_ps(ix2,jx0);
1283 dy20 = _mm256_sub_ps(iy2,jy0);
1284 dz20 = _mm256_sub_ps(iz2,jz0);
1286 /* Calculate squared distance and things based on it */
1287 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1288 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1289 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1291 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
1292 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
1293 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
1295 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
1296 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
1297 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
1299 /* Load parameters for j particles */
1300 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1301 charge+jnrC+0,charge+jnrD+0,
1302 charge+jnrE+0,charge+jnrF+0,
1303 charge+jnrG+0,charge+jnrH+0);
1304 vdwjidx0A = 2*vdwtype[jnrA+0];
1305 vdwjidx0B = 2*vdwtype[jnrB+0];
1306 vdwjidx0C = 2*vdwtype[jnrC+0];
1307 vdwjidx0D = 2*vdwtype[jnrD+0];
1308 vdwjidx0E = 2*vdwtype[jnrE+0];
1309 vdwjidx0F = 2*vdwtype[jnrF+0];
1310 vdwjidx0G = 2*vdwtype[jnrG+0];
1311 vdwjidx0H = 2*vdwtype[jnrH+0];
1313 fjx0 = _mm256_setzero_ps();
1314 fjy0 = _mm256_setzero_ps();
1315 fjz0 = _mm256_setzero_ps();
1317 /**************************
1318 * CALCULATE INTERACTIONS *
1319 **************************/
1321 if (gmx_mm256_any_lt(rsq00,rcutoff2))
1324 r00 = _mm256_mul_ps(rsq00,rinv00);
1325 r00 = _mm256_andnot_ps(dummy_mask,r00);
1327 /* Compute parameters for interactions between i and j atoms */
1328 qq00 = _mm256_mul_ps(iq0,jq0);
1329 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1330 vdwioffsetptr0+vdwjidx0B,
1331 vdwioffsetptr0+vdwjidx0C,
1332 vdwioffsetptr0+vdwjidx0D,
1333 vdwioffsetptr0+vdwjidx0E,
1334 vdwioffsetptr0+vdwjidx0F,
1335 vdwioffsetptr0+vdwjidx0G,
1336 vdwioffsetptr0+vdwjidx0H,
1339 c6grid_00 = gmx_mm256_load_8real_swizzle_ps(vdwgridioffsetptr0+vdwjidx0A,
1340 vdwgridioffsetptr0+vdwjidx0B,
1341 vdwgridioffsetptr0+vdwjidx0C,
1342 vdwgridioffsetptr0+vdwjidx0D,
1343 vdwgridioffsetptr0+vdwjidx0E,
1344 vdwgridioffsetptr0+vdwjidx0F,
1345 vdwgridioffsetptr0+vdwjidx0G,
1346 vdwgridioffsetptr0+vdwjidx0H);
1348 /* EWALD ELECTROSTATICS */
1350 /* Analytical PME correction */
1351 zeta2 = _mm256_mul_ps(beta2,rsq00);
1352 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
1353 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1354 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1355 felec = _mm256_mul_ps(qq00,felec);
1357 /* Analytical LJ-PME */
1358 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1359 ewcljrsq = _mm256_mul_ps(ewclj2,rsq00);
1360 ewclj6 = _mm256_mul_ps(ewclj2,_mm256_mul_ps(ewclj2,ewclj2));
1361 exponent = gmx_simd_exp_r(ewcljrsq);
1362 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1363 poly = _mm256_mul_ps(exponent,_mm256_add_ps(_mm256_sub_ps(one,ewcljrsq),_mm256_mul_ps(_mm256_mul_ps(ewcljrsq,ewcljrsq),one_half)));
1364 /* f6A = 6 * C6grid * (1 - poly) */
1365 f6A = _mm256_mul_ps(c6grid_00,_mm256_sub_ps(one,poly));
1366 /* f6B = C6grid * exponent * beta^6 */
1367 f6B = _mm256_mul_ps(_mm256_mul_ps(c6grid_00,one_sixth),_mm256_mul_ps(exponent,ewclj6));
1368 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1369 fvdw = _mm256_mul_ps(_mm256_add_ps(_mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),_mm256_sub_ps(c6_00,f6A)),rinvsix),f6B),rinvsq00);
1371 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
1373 fscal = _mm256_add_ps(felec,fvdw);
1375 fscal = _mm256_and_ps(fscal,cutoff_mask);
1377 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1379 /* Calculate temporary vectorial force */
1380 tx = _mm256_mul_ps(fscal,dx00);
1381 ty = _mm256_mul_ps(fscal,dy00);
1382 tz = _mm256_mul_ps(fscal,dz00);
1384 /* Update vectorial force */
1385 fix0 = _mm256_add_ps(fix0,tx);
1386 fiy0 = _mm256_add_ps(fiy0,ty);
1387 fiz0 = _mm256_add_ps(fiz0,tz);
1389 fjx0 = _mm256_add_ps(fjx0,tx);
1390 fjy0 = _mm256_add_ps(fjy0,ty);
1391 fjz0 = _mm256_add_ps(fjz0,tz);
1395 /**************************
1396 * CALCULATE INTERACTIONS *
1397 **************************/
1399 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1402 r10 = _mm256_mul_ps(rsq10,rinv10);
1403 r10 = _mm256_andnot_ps(dummy_mask,r10);
1405 /* Compute parameters for interactions between i and j atoms */
1406 qq10 = _mm256_mul_ps(iq1,jq0);
1408 /* EWALD ELECTROSTATICS */
1410 /* Analytical PME correction */
1411 zeta2 = _mm256_mul_ps(beta2,rsq10);
1412 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
1413 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1414 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1415 felec = _mm256_mul_ps(qq10,felec);
1417 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
1421 fscal = _mm256_and_ps(fscal,cutoff_mask);
1423 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1425 /* Calculate temporary vectorial force */
1426 tx = _mm256_mul_ps(fscal,dx10);
1427 ty = _mm256_mul_ps(fscal,dy10);
1428 tz = _mm256_mul_ps(fscal,dz10);
1430 /* Update vectorial force */
1431 fix1 = _mm256_add_ps(fix1,tx);
1432 fiy1 = _mm256_add_ps(fiy1,ty);
1433 fiz1 = _mm256_add_ps(fiz1,tz);
1435 fjx0 = _mm256_add_ps(fjx0,tx);
1436 fjy0 = _mm256_add_ps(fjy0,ty);
1437 fjz0 = _mm256_add_ps(fjz0,tz);
1441 /**************************
1442 * CALCULATE INTERACTIONS *
1443 **************************/
1445 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1448 r20 = _mm256_mul_ps(rsq20,rinv20);
1449 r20 = _mm256_andnot_ps(dummy_mask,r20);
1451 /* Compute parameters for interactions between i and j atoms */
1452 qq20 = _mm256_mul_ps(iq2,jq0);
1454 /* EWALD ELECTROSTATICS */
1456 /* Analytical PME correction */
1457 zeta2 = _mm256_mul_ps(beta2,rsq20);
1458 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
1459 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1460 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1461 felec = _mm256_mul_ps(qq20,felec);
1463 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
1467 fscal = _mm256_and_ps(fscal,cutoff_mask);
1469 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1471 /* Calculate temporary vectorial force */
1472 tx = _mm256_mul_ps(fscal,dx20);
1473 ty = _mm256_mul_ps(fscal,dy20);
1474 tz = _mm256_mul_ps(fscal,dz20);
1476 /* Update vectorial force */
1477 fix2 = _mm256_add_ps(fix2,tx);
1478 fiy2 = _mm256_add_ps(fiy2,ty);
1479 fiz2 = _mm256_add_ps(fiz2,tz);
1481 fjx0 = _mm256_add_ps(fjx0,tx);
1482 fjy0 = _mm256_add_ps(fjy0,ty);
1483 fjz0 = _mm256_add_ps(fjz0,tz);
1487 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1488 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1489 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1490 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1491 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1492 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1493 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1494 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1496 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1498 /* Inner loop uses 206 flops */
1501 /* End of innermost loop */
1503 gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1504 f+i_coord_offset,fshift+i_shift_offset);
1506 /* Increment number of inner iterations */
1507 inneriter += j_index_end - j_index_start;
1509 /* Outer loop uses 18 flops */
1512 /* Increment number of outer iterations */
1515 /* Update outer/inner flops */
1517 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*206);