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36 * Note: this file was generated by the GROMACS avx_256_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_avx_256_single.h"
48 #include "kernelutil_x86_avx_256_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_VF_avx_256_single
52 * Electrostatics interaction: Ewald
53 * VdW interaction: LJEwald
54 * Geometry: Water3-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_VF_avx_256_single
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrE,jnrF,jnrG,jnrH;
76 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
77 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
78 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
80 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
82 real *shiftvec,*fshift,*x,*f;
83 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
85 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 real * vdwioffsetptr0;
87 real * vdwgridioffsetptr0;
88 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
89 real * vdwioffsetptr1;
90 real * vdwgridioffsetptr1;
91 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
92 real * vdwioffsetptr2;
93 real * vdwgridioffsetptr2;
94 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
95 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
96 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
97 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
98 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
99 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
100 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
103 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
106 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
107 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
112 __m256 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
113 __m256 one_half = _mm256_set1_ps(0.5);
114 __m256 minus_one = _mm256_set1_ps(-1.0);
116 __m128i ewitab_lo,ewitab_hi;
117 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
118 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
120 __m256 dummy_mask,cutoff_mask;
121 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
122 __m256 one = _mm256_set1_ps(1.0);
123 __m256 two = _mm256_set1_ps(2.0);
129 jindex = nlist->jindex;
131 shiftidx = nlist->shift;
133 shiftvec = fr->shift_vec[0];
134 fshift = fr->fshift[0];
135 facel = _mm256_set1_ps(fr->epsfac);
136 charge = mdatoms->chargeA;
137 nvdwtype = fr->ntype;
139 vdwtype = mdatoms->typeA;
140 vdwgridparam = fr->ljpme_c6grid;
141 sh_lj_ewald = _mm256_set1_ps(fr->ic->sh_lj_ewald);
142 ewclj = _mm256_set1_ps(fr->ewaldcoeff_lj);
143 ewclj2 = _mm256_mul_ps(minus_one,_mm256_mul_ps(ewclj,ewclj));
145 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
146 beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
147 beta2 = _mm256_mul_ps(beta,beta);
148 beta3 = _mm256_mul_ps(beta,beta2);
150 ewtab = fr->ic->tabq_coul_FDV0;
151 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
152 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
154 /* Setup water-specific parameters */
155 inr = nlist->iinr[0];
156 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
157 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
158 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
159 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
160 vdwgridioffsetptr0 = vdwgridparam+2*nvdwtype*vdwtype[inr+0];
162 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
163 rcutoff_scalar = fr->rcoulomb;
164 rcutoff = _mm256_set1_ps(rcutoff_scalar);
165 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
167 sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
168 rvdw = _mm256_set1_ps(fr->rvdw);
170 /* Avoid stupid compiler warnings */
171 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
184 for(iidx=0;iidx<4*DIM;iidx++)
189 /* Start outer loop over neighborlists */
190 for(iidx=0; iidx<nri; iidx++)
192 /* Load shift vector for this list */
193 i_shift_offset = DIM*shiftidx[iidx];
195 /* Load limits for loop over neighbors */
196 j_index_start = jindex[iidx];
197 j_index_end = jindex[iidx+1];
199 /* Get outer coordinate index */
201 i_coord_offset = DIM*inr;
203 /* Load i particle coords and add shift vector */
204 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
205 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
207 fix0 = _mm256_setzero_ps();
208 fiy0 = _mm256_setzero_ps();
209 fiz0 = _mm256_setzero_ps();
210 fix1 = _mm256_setzero_ps();
211 fiy1 = _mm256_setzero_ps();
212 fiz1 = _mm256_setzero_ps();
213 fix2 = _mm256_setzero_ps();
214 fiy2 = _mm256_setzero_ps();
215 fiz2 = _mm256_setzero_ps();
217 /* Reset potential sums */
218 velecsum = _mm256_setzero_ps();
219 vvdwsum = _mm256_setzero_ps();
221 /* Start inner kernel loop */
222 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
225 /* Get j neighbor index, and coordinate index */
234 j_coord_offsetA = DIM*jnrA;
235 j_coord_offsetB = DIM*jnrB;
236 j_coord_offsetC = DIM*jnrC;
237 j_coord_offsetD = DIM*jnrD;
238 j_coord_offsetE = DIM*jnrE;
239 j_coord_offsetF = DIM*jnrF;
240 j_coord_offsetG = DIM*jnrG;
241 j_coord_offsetH = DIM*jnrH;
243 /* load j atom coordinates */
244 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
245 x+j_coord_offsetC,x+j_coord_offsetD,
246 x+j_coord_offsetE,x+j_coord_offsetF,
247 x+j_coord_offsetG,x+j_coord_offsetH,
250 /* Calculate displacement vector */
251 dx00 = _mm256_sub_ps(ix0,jx0);
252 dy00 = _mm256_sub_ps(iy0,jy0);
253 dz00 = _mm256_sub_ps(iz0,jz0);
254 dx10 = _mm256_sub_ps(ix1,jx0);
255 dy10 = _mm256_sub_ps(iy1,jy0);
256 dz10 = _mm256_sub_ps(iz1,jz0);
257 dx20 = _mm256_sub_ps(ix2,jx0);
258 dy20 = _mm256_sub_ps(iy2,jy0);
259 dz20 = _mm256_sub_ps(iz2,jz0);
261 /* Calculate squared distance and things based on it */
262 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
263 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
264 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
266 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
267 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
268 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
270 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
271 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
272 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
274 /* Load parameters for j particles */
275 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
276 charge+jnrC+0,charge+jnrD+0,
277 charge+jnrE+0,charge+jnrF+0,
278 charge+jnrG+0,charge+jnrH+0);
279 vdwjidx0A = 2*vdwtype[jnrA+0];
280 vdwjidx0B = 2*vdwtype[jnrB+0];
281 vdwjidx0C = 2*vdwtype[jnrC+0];
282 vdwjidx0D = 2*vdwtype[jnrD+0];
283 vdwjidx0E = 2*vdwtype[jnrE+0];
284 vdwjidx0F = 2*vdwtype[jnrF+0];
285 vdwjidx0G = 2*vdwtype[jnrG+0];
286 vdwjidx0H = 2*vdwtype[jnrH+0];
288 fjx0 = _mm256_setzero_ps();
289 fjy0 = _mm256_setzero_ps();
290 fjz0 = _mm256_setzero_ps();
292 /**************************
293 * CALCULATE INTERACTIONS *
294 **************************/
296 if (gmx_mm256_any_lt(rsq00,rcutoff2))
299 r00 = _mm256_mul_ps(rsq00,rinv00);
301 /* Compute parameters for interactions between i and j atoms */
302 qq00 = _mm256_mul_ps(iq0,jq0);
303 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
304 vdwioffsetptr0+vdwjidx0B,
305 vdwioffsetptr0+vdwjidx0C,
306 vdwioffsetptr0+vdwjidx0D,
307 vdwioffsetptr0+vdwjidx0E,
308 vdwioffsetptr0+vdwjidx0F,
309 vdwioffsetptr0+vdwjidx0G,
310 vdwioffsetptr0+vdwjidx0H,
313 c6grid_00 = gmx_mm256_load_8real_swizzle_ps(vdwgridioffsetptr0+vdwjidx0A,
314 vdwgridioffsetptr0+vdwjidx0B,
315 vdwgridioffsetptr0+vdwjidx0C,
316 vdwgridioffsetptr0+vdwjidx0D,
317 vdwgridioffsetptr0+vdwjidx0E,
318 vdwgridioffsetptr0+vdwjidx0F,
319 vdwgridioffsetptr0+vdwjidx0G,
320 vdwgridioffsetptr0+vdwjidx0H);
322 /* EWALD ELECTROSTATICS */
324 /* Analytical PME correction */
325 zeta2 = _mm256_mul_ps(beta2,rsq00);
326 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
327 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
328 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
329 felec = _mm256_mul_ps(qq00,felec);
330 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
331 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
332 velec = _mm256_sub_ps(_mm256_sub_ps(rinv00,sh_ewald),pmecorrV);
333 velec = _mm256_mul_ps(qq00,velec);
335 /* Analytical LJ-PME */
336 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
337 ewcljrsq = _mm256_mul_ps(ewclj2,rsq00);
338 ewclj6 = _mm256_mul_ps(ewclj2,_mm256_mul_ps(ewclj2,ewclj2));
339 exponent = gmx_simd_exp_r(ewcljrsq);
340 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
341 poly = _mm256_mul_ps(exponent,_mm256_add_ps(_mm256_sub_ps(one,ewcljrsq),_mm256_mul_ps(_mm256_mul_ps(ewcljrsq,ewcljrsq),one_half)));
342 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
343 vvdw6 = _mm256_mul_ps(_mm256_sub_ps(c6_00,_mm256_mul_ps(c6grid_00,_mm256_sub_ps(one,poly))),rinvsix);
344 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
345 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) ,
346 _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));
347 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
348 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);
350 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
352 /* Update potential sum for this i atom from the interaction with this j atom. */
353 velec = _mm256_and_ps(velec,cutoff_mask);
354 velecsum = _mm256_add_ps(velecsum,velec);
355 vvdw = _mm256_and_ps(vvdw,cutoff_mask);
356 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
358 fscal = _mm256_add_ps(felec,fvdw);
360 fscal = _mm256_and_ps(fscal,cutoff_mask);
362 /* Calculate temporary vectorial force */
363 tx = _mm256_mul_ps(fscal,dx00);
364 ty = _mm256_mul_ps(fscal,dy00);
365 tz = _mm256_mul_ps(fscal,dz00);
367 /* Update vectorial force */
368 fix0 = _mm256_add_ps(fix0,tx);
369 fiy0 = _mm256_add_ps(fiy0,ty);
370 fiz0 = _mm256_add_ps(fiz0,tz);
372 fjx0 = _mm256_add_ps(fjx0,tx);
373 fjy0 = _mm256_add_ps(fjy0,ty);
374 fjz0 = _mm256_add_ps(fjz0,tz);
378 /**************************
379 * CALCULATE INTERACTIONS *
380 **************************/
382 if (gmx_mm256_any_lt(rsq10,rcutoff2))
385 r10 = _mm256_mul_ps(rsq10,rinv10);
387 /* Compute parameters for interactions between i and j atoms */
388 qq10 = _mm256_mul_ps(iq1,jq0);
390 /* EWALD ELECTROSTATICS */
392 /* Analytical PME correction */
393 zeta2 = _mm256_mul_ps(beta2,rsq10);
394 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
395 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
396 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
397 felec = _mm256_mul_ps(qq10,felec);
398 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
399 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
400 velec = _mm256_sub_ps(_mm256_sub_ps(rinv10,sh_ewald),pmecorrV);
401 velec = _mm256_mul_ps(qq10,velec);
403 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
405 /* Update potential sum for this i atom from the interaction with this j atom. */
406 velec = _mm256_and_ps(velec,cutoff_mask);
407 velecsum = _mm256_add_ps(velecsum,velec);
411 fscal = _mm256_and_ps(fscal,cutoff_mask);
413 /* Calculate temporary vectorial force */
414 tx = _mm256_mul_ps(fscal,dx10);
415 ty = _mm256_mul_ps(fscal,dy10);
416 tz = _mm256_mul_ps(fscal,dz10);
418 /* Update vectorial force */
419 fix1 = _mm256_add_ps(fix1,tx);
420 fiy1 = _mm256_add_ps(fiy1,ty);
421 fiz1 = _mm256_add_ps(fiz1,tz);
423 fjx0 = _mm256_add_ps(fjx0,tx);
424 fjy0 = _mm256_add_ps(fjy0,ty);
425 fjz0 = _mm256_add_ps(fjz0,tz);
429 /**************************
430 * CALCULATE INTERACTIONS *
431 **************************/
433 if (gmx_mm256_any_lt(rsq20,rcutoff2))
436 r20 = _mm256_mul_ps(rsq20,rinv20);
438 /* Compute parameters for interactions between i and j atoms */
439 qq20 = _mm256_mul_ps(iq2,jq0);
441 /* EWALD ELECTROSTATICS */
443 /* Analytical PME correction */
444 zeta2 = _mm256_mul_ps(beta2,rsq20);
445 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
446 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
447 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
448 felec = _mm256_mul_ps(qq20,felec);
449 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
450 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
451 velec = _mm256_sub_ps(_mm256_sub_ps(rinv20,sh_ewald),pmecorrV);
452 velec = _mm256_mul_ps(qq20,velec);
454 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
456 /* Update potential sum for this i atom from the interaction with this j atom. */
457 velec = _mm256_and_ps(velec,cutoff_mask);
458 velecsum = _mm256_add_ps(velecsum,velec);
462 fscal = _mm256_and_ps(fscal,cutoff_mask);
464 /* Calculate temporary vectorial force */
465 tx = _mm256_mul_ps(fscal,dx20);
466 ty = _mm256_mul_ps(fscal,dy20);
467 tz = _mm256_mul_ps(fscal,dz20);
469 /* Update vectorial force */
470 fix2 = _mm256_add_ps(fix2,tx);
471 fiy2 = _mm256_add_ps(fiy2,ty);
472 fiz2 = _mm256_add_ps(fiz2,tz);
474 fjx0 = _mm256_add_ps(fjx0,tx);
475 fjy0 = _mm256_add_ps(fjy0,ty);
476 fjz0 = _mm256_add_ps(fjz0,tz);
480 fjptrA = f+j_coord_offsetA;
481 fjptrB = f+j_coord_offsetB;
482 fjptrC = f+j_coord_offsetC;
483 fjptrD = f+j_coord_offsetD;
484 fjptrE = f+j_coord_offsetE;
485 fjptrF = f+j_coord_offsetF;
486 fjptrG = f+j_coord_offsetG;
487 fjptrH = f+j_coord_offsetH;
489 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
491 /* Inner loop uses 366 flops */
497 /* Get j neighbor index, and coordinate index */
498 jnrlistA = jjnr[jidx];
499 jnrlistB = jjnr[jidx+1];
500 jnrlistC = jjnr[jidx+2];
501 jnrlistD = jjnr[jidx+3];
502 jnrlistE = jjnr[jidx+4];
503 jnrlistF = jjnr[jidx+5];
504 jnrlistG = jjnr[jidx+6];
505 jnrlistH = jjnr[jidx+7];
506 /* Sign of each element will be negative for non-real atoms.
507 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
508 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
510 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
511 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
513 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
514 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
515 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
516 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
517 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
518 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
519 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
520 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
521 j_coord_offsetA = DIM*jnrA;
522 j_coord_offsetB = DIM*jnrB;
523 j_coord_offsetC = DIM*jnrC;
524 j_coord_offsetD = DIM*jnrD;
525 j_coord_offsetE = DIM*jnrE;
526 j_coord_offsetF = DIM*jnrF;
527 j_coord_offsetG = DIM*jnrG;
528 j_coord_offsetH = DIM*jnrH;
530 /* load j atom coordinates */
531 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
532 x+j_coord_offsetC,x+j_coord_offsetD,
533 x+j_coord_offsetE,x+j_coord_offsetF,
534 x+j_coord_offsetG,x+j_coord_offsetH,
537 /* Calculate displacement vector */
538 dx00 = _mm256_sub_ps(ix0,jx0);
539 dy00 = _mm256_sub_ps(iy0,jy0);
540 dz00 = _mm256_sub_ps(iz0,jz0);
541 dx10 = _mm256_sub_ps(ix1,jx0);
542 dy10 = _mm256_sub_ps(iy1,jy0);
543 dz10 = _mm256_sub_ps(iz1,jz0);
544 dx20 = _mm256_sub_ps(ix2,jx0);
545 dy20 = _mm256_sub_ps(iy2,jy0);
546 dz20 = _mm256_sub_ps(iz2,jz0);
548 /* Calculate squared distance and things based on it */
549 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
550 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
551 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
553 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
554 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
555 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
557 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
558 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
559 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
561 /* Load parameters for j particles */
562 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
563 charge+jnrC+0,charge+jnrD+0,
564 charge+jnrE+0,charge+jnrF+0,
565 charge+jnrG+0,charge+jnrH+0);
566 vdwjidx0A = 2*vdwtype[jnrA+0];
567 vdwjidx0B = 2*vdwtype[jnrB+0];
568 vdwjidx0C = 2*vdwtype[jnrC+0];
569 vdwjidx0D = 2*vdwtype[jnrD+0];
570 vdwjidx0E = 2*vdwtype[jnrE+0];
571 vdwjidx0F = 2*vdwtype[jnrF+0];
572 vdwjidx0G = 2*vdwtype[jnrG+0];
573 vdwjidx0H = 2*vdwtype[jnrH+0];
575 fjx0 = _mm256_setzero_ps();
576 fjy0 = _mm256_setzero_ps();
577 fjz0 = _mm256_setzero_ps();
579 /**************************
580 * CALCULATE INTERACTIONS *
581 **************************/
583 if (gmx_mm256_any_lt(rsq00,rcutoff2))
586 r00 = _mm256_mul_ps(rsq00,rinv00);
587 r00 = _mm256_andnot_ps(dummy_mask,r00);
589 /* Compute parameters for interactions between i and j atoms */
590 qq00 = _mm256_mul_ps(iq0,jq0);
591 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
592 vdwioffsetptr0+vdwjidx0B,
593 vdwioffsetptr0+vdwjidx0C,
594 vdwioffsetptr0+vdwjidx0D,
595 vdwioffsetptr0+vdwjidx0E,
596 vdwioffsetptr0+vdwjidx0F,
597 vdwioffsetptr0+vdwjidx0G,
598 vdwioffsetptr0+vdwjidx0H,
601 c6grid_00 = gmx_mm256_load_8real_swizzle_ps(vdwgridioffsetptr0+vdwjidx0A,
602 vdwgridioffsetptr0+vdwjidx0B,
603 vdwgridioffsetptr0+vdwjidx0C,
604 vdwgridioffsetptr0+vdwjidx0D,
605 vdwgridioffsetptr0+vdwjidx0E,
606 vdwgridioffsetptr0+vdwjidx0F,
607 vdwgridioffsetptr0+vdwjidx0G,
608 vdwgridioffsetptr0+vdwjidx0H);
610 /* EWALD ELECTROSTATICS */
612 /* Analytical PME correction */
613 zeta2 = _mm256_mul_ps(beta2,rsq00);
614 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
615 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
616 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
617 felec = _mm256_mul_ps(qq00,felec);
618 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
619 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
620 velec = _mm256_sub_ps(_mm256_sub_ps(rinv00,sh_ewald),pmecorrV);
621 velec = _mm256_mul_ps(qq00,velec);
623 /* Analytical LJ-PME */
624 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
625 ewcljrsq = _mm256_mul_ps(ewclj2,rsq00);
626 ewclj6 = _mm256_mul_ps(ewclj2,_mm256_mul_ps(ewclj2,ewclj2));
627 exponent = gmx_simd_exp_r(ewcljrsq);
628 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
629 poly = _mm256_mul_ps(exponent,_mm256_add_ps(_mm256_sub_ps(one,ewcljrsq),_mm256_mul_ps(_mm256_mul_ps(ewcljrsq,ewcljrsq),one_half)));
630 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
631 vvdw6 = _mm256_mul_ps(_mm256_sub_ps(c6_00,_mm256_mul_ps(c6grid_00,_mm256_sub_ps(one,poly))),rinvsix);
632 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
633 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) ,
634 _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));
635 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
636 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);
638 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
640 /* Update potential sum for this i atom from the interaction with this j atom. */
641 velec = _mm256_and_ps(velec,cutoff_mask);
642 velec = _mm256_andnot_ps(dummy_mask,velec);
643 velecsum = _mm256_add_ps(velecsum,velec);
644 vvdw = _mm256_and_ps(vvdw,cutoff_mask);
645 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
646 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
648 fscal = _mm256_add_ps(felec,fvdw);
650 fscal = _mm256_and_ps(fscal,cutoff_mask);
652 fscal = _mm256_andnot_ps(dummy_mask,fscal);
654 /* Calculate temporary vectorial force */
655 tx = _mm256_mul_ps(fscal,dx00);
656 ty = _mm256_mul_ps(fscal,dy00);
657 tz = _mm256_mul_ps(fscal,dz00);
659 /* Update vectorial force */
660 fix0 = _mm256_add_ps(fix0,tx);
661 fiy0 = _mm256_add_ps(fiy0,ty);
662 fiz0 = _mm256_add_ps(fiz0,tz);
664 fjx0 = _mm256_add_ps(fjx0,tx);
665 fjy0 = _mm256_add_ps(fjy0,ty);
666 fjz0 = _mm256_add_ps(fjz0,tz);
670 /**************************
671 * CALCULATE INTERACTIONS *
672 **************************/
674 if (gmx_mm256_any_lt(rsq10,rcutoff2))
677 r10 = _mm256_mul_ps(rsq10,rinv10);
678 r10 = _mm256_andnot_ps(dummy_mask,r10);
680 /* Compute parameters for interactions between i and j atoms */
681 qq10 = _mm256_mul_ps(iq1,jq0);
683 /* EWALD ELECTROSTATICS */
685 /* Analytical PME correction */
686 zeta2 = _mm256_mul_ps(beta2,rsq10);
687 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
688 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
689 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
690 felec = _mm256_mul_ps(qq10,felec);
691 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
692 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
693 velec = _mm256_sub_ps(_mm256_sub_ps(rinv10,sh_ewald),pmecorrV);
694 velec = _mm256_mul_ps(qq10,velec);
696 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
698 /* Update potential sum for this i atom from the interaction with this j atom. */
699 velec = _mm256_and_ps(velec,cutoff_mask);
700 velec = _mm256_andnot_ps(dummy_mask,velec);
701 velecsum = _mm256_add_ps(velecsum,velec);
705 fscal = _mm256_and_ps(fscal,cutoff_mask);
707 fscal = _mm256_andnot_ps(dummy_mask,fscal);
709 /* Calculate temporary vectorial force */
710 tx = _mm256_mul_ps(fscal,dx10);
711 ty = _mm256_mul_ps(fscal,dy10);
712 tz = _mm256_mul_ps(fscal,dz10);
714 /* Update vectorial force */
715 fix1 = _mm256_add_ps(fix1,tx);
716 fiy1 = _mm256_add_ps(fiy1,ty);
717 fiz1 = _mm256_add_ps(fiz1,tz);
719 fjx0 = _mm256_add_ps(fjx0,tx);
720 fjy0 = _mm256_add_ps(fjy0,ty);
721 fjz0 = _mm256_add_ps(fjz0,tz);
725 /**************************
726 * CALCULATE INTERACTIONS *
727 **************************/
729 if (gmx_mm256_any_lt(rsq20,rcutoff2))
732 r20 = _mm256_mul_ps(rsq20,rinv20);
733 r20 = _mm256_andnot_ps(dummy_mask,r20);
735 /* Compute parameters for interactions between i and j atoms */
736 qq20 = _mm256_mul_ps(iq2,jq0);
738 /* EWALD ELECTROSTATICS */
740 /* Analytical PME correction */
741 zeta2 = _mm256_mul_ps(beta2,rsq20);
742 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
743 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
744 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
745 felec = _mm256_mul_ps(qq20,felec);
746 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
747 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
748 velec = _mm256_sub_ps(_mm256_sub_ps(rinv20,sh_ewald),pmecorrV);
749 velec = _mm256_mul_ps(qq20,velec);
751 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
753 /* Update potential sum for this i atom from the interaction with this j atom. */
754 velec = _mm256_and_ps(velec,cutoff_mask);
755 velec = _mm256_andnot_ps(dummy_mask,velec);
756 velecsum = _mm256_add_ps(velecsum,velec);
760 fscal = _mm256_and_ps(fscal,cutoff_mask);
762 fscal = _mm256_andnot_ps(dummy_mask,fscal);
764 /* Calculate temporary vectorial force */
765 tx = _mm256_mul_ps(fscal,dx20);
766 ty = _mm256_mul_ps(fscal,dy20);
767 tz = _mm256_mul_ps(fscal,dz20);
769 /* Update vectorial force */
770 fix2 = _mm256_add_ps(fix2,tx);
771 fiy2 = _mm256_add_ps(fiy2,ty);
772 fiz2 = _mm256_add_ps(fiz2,tz);
774 fjx0 = _mm256_add_ps(fjx0,tx);
775 fjy0 = _mm256_add_ps(fjy0,ty);
776 fjz0 = _mm256_add_ps(fjz0,tz);
780 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
781 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
782 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
783 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
784 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
785 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
786 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
787 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
789 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
791 /* Inner loop uses 369 flops */
794 /* End of innermost loop */
796 gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
797 f+i_coord_offset,fshift+i_shift_offset);
800 /* Update potential energies */
801 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
802 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
804 /* Increment number of inner iterations */
805 inneriter += j_index_end - j_index_start;
807 /* Outer loop uses 20 flops */
810 /* Increment number of outer iterations */
813 /* Update outer/inner flops */
815 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*369);
818 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_F_avx_256_single
819 * Electrostatics interaction: Ewald
820 * VdW interaction: LJEwald
821 * Geometry: Water3-Particle
822 * Calculate force/pot: Force
825 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_F_avx_256_single
826 (t_nblist * gmx_restrict nlist,
827 rvec * gmx_restrict xx,
828 rvec * gmx_restrict ff,
829 t_forcerec * gmx_restrict fr,
830 t_mdatoms * gmx_restrict mdatoms,
831 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
832 t_nrnb * gmx_restrict nrnb)
834 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
835 * just 0 for non-waters.
836 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
837 * jnr indices corresponding to data put in the four positions in the SIMD register.
839 int i_shift_offset,i_coord_offset,outeriter,inneriter;
840 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
841 int jnrA,jnrB,jnrC,jnrD;
842 int jnrE,jnrF,jnrG,jnrH;
843 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
844 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
845 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
846 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
847 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
849 real *shiftvec,*fshift,*x,*f;
850 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
852 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
853 real * vdwioffsetptr0;
854 real * vdwgridioffsetptr0;
855 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
856 real * vdwioffsetptr1;
857 real * vdwgridioffsetptr1;
858 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
859 real * vdwioffsetptr2;
860 real * vdwgridioffsetptr2;
861 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
862 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
863 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
864 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
865 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
866 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
867 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
870 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
873 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
874 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
879 __m256 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
880 __m256 one_half = _mm256_set1_ps(0.5);
881 __m256 minus_one = _mm256_set1_ps(-1.0);
883 __m128i ewitab_lo,ewitab_hi;
884 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
885 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
887 __m256 dummy_mask,cutoff_mask;
888 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
889 __m256 one = _mm256_set1_ps(1.0);
890 __m256 two = _mm256_set1_ps(2.0);
896 jindex = nlist->jindex;
898 shiftidx = nlist->shift;
900 shiftvec = fr->shift_vec[0];
901 fshift = fr->fshift[0];
902 facel = _mm256_set1_ps(fr->epsfac);
903 charge = mdatoms->chargeA;
904 nvdwtype = fr->ntype;
906 vdwtype = mdatoms->typeA;
907 vdwgridparam = fr->ljpme_c6grid;
908 sh_lj_ewald = _mm256_set1_ps(fr->ic->sh_lj_ewald);
909 ewclj = _mm256_set1_ps(fr->ewaldcoeff_lj);
910 ewclj2 = _mm256_mul_ps(minus_one,_mm256_mul_ps(ewclj,ewclj));
912 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
913 beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
914 beta2 = _mm256_mul_ps(beta,beta);
915 beta3 = _mm256_mul_ps(beta,beta2);
917 ewtab = fr->ic->tabq_coul_F;
918 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
919 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
921 /* Setup water-specific parameters */
922 inr = nlist->iinr[0];
923 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
924 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
925 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
926 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
927 vdwgridioffsetptr0 = vdwgridparam+2*nvdwtype*vdwtype[inr+0];
929 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
930 rcutoff_scalar = fr->rcoulomb;
931 rcutoff = _mm256_set1_ps(rcutoff_scalar);
932 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
934 sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
935 rvdw = _mm256_set1_ps(fr->rvdw);
937 /* Avoid stupid compiler warnings */
938 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
951 for(iidx=0;iidx<4*DIM;iidx++)
956 /* Start outer loop over neighborlists */
957 for(iidx=0; iidx<nri; iidx++)
959 /* Load shift vector for this list */
960 i_shift_offset = DIM*shiftidx[iidx];
962 /* Load limits for loop over neighbors */
963 j_index_start = jindex[iidx];
964 j_index_end = jindex[iidx+1];
966 /* Get outer coordinate index */
968 i_coord_offset = DIM*inr;
970 /* Load i particle coords and add shift vector */
971 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
972 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
974 fix0 = _mm256_setzero_ps();
975 fiy0 = _mm256_setzero_ps();
976 fiz0 = _mm256_setzero_ps();
977 fix1 = _mm256_setzero_ps();
978 fiy1 = _mm256_setzero_ps();
979 fiz1 = _mm256_setzero_ps();
980 fix2 = _mm256_setzero_ps();
981 fiy2 = _mm256_setzero_ps();
982 fiz2 = _mm256_setzero_ps();
984 /* Start inner kernel loop */
985 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
988 /* Get j neighbor index, and coordinate index */
997 j_coord_offsetA = DIM*jnrA;
998 j_coord_offsetB = DIM*jnrB;
999 j_coord_offsetC = DIM*jnrC;
1000 j_coord_offsetD = DIM*jnrD;
1001 j_coord_offsetE = DIM*jnrE;
1002 j_coord_offsetF = DIM*jnrF;
1003 j_coord_offsetG = DIM*jnrG;
1004 j_coord_offsetH = DIM*jnrH;
1006 /* load j atom coordinates */
1007 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1008 x+j_coord_offsetC,x+j_coord_offsetD,
1009 x+j_coord_offsetE,x+j_coord_offsetF,
1010 x+j_coord_offsetG,x+j_coord_offsetH,
1013 /* Calculate displacement vector */
1014 dx00 = _mm256_sub_ps(ix0,jx0);
1015 dy00 = _mm256_sub_ps(iy0,jy0);
1016 dz00 = _mm256_sub_ps(iz0,jz0);
1017 dx10 = _mm256_sub_ps(ix1,jx0);
1018 dy10 = _mm256_sub_ps(iy1,jy0);
1019 dz10 = _mm256_sub_ps(iz1,jz0);
1020 dx20 = _mm256_sub_ps(ix2,jx0);
1021 dy20 = _mm256_sub_ps(iy2,jy0);
1022 dz20 = _mm256_sub_ps(iz2,jz0);
1024 /* Calculate squared distance and things based on it */
1025 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1026 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1027 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1029 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
1030 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
1031 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
1033 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
1034 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
1035 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
1037 /* Load parameters for j particles */
1038 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1039 charge+jnrC+0,charge+jnrD+0,
1040 charge+jnrE+0,charge+jnrF+0,
1041 charge+jnrG+0,charge+jnrH+0);
1042 vdwjidx0A = 2*vdwtype[jnrA+0];
1043 vdwjidx0B = 2*vdwtype[jnrB+0];
1044 vdwjidx0C = 2*vdwtype[jnrC+0];
1045 vdwjidx0D = 2*vdwtype[jnrD+0];
1046 vdwjidx0E = 2*vdwtype[jnrE+0];
1047 vdwjidx0F = 2*vdwtype[jnrF+0];
1048 vdwjidx0G = 2*vdwtype[jnrG+0];
1049 vdwjidx0H = 2*vdwtype[jnrH+0];
1051 fjx0 = _mm256_setzero_ps();
1052 fjy0 = _mm256_setzero_ps();
1053 fjz0 = _mm256_setzero_ps();
1055 /**************************
1056 * CALCULATE INTERACTIONS *
1057 **************************/
1059 if (gmx_mm256_any_lt(rsq00,rcutoff2))
1062 r00 = _mm256_mul_ps(rsq00,rinv00);
1064 /* Compute parameters for interactions between i and j atoms */
1065 qq00 = _mm256_mul_ps(iq0,jq0);
1066 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1067 vdwioffsetptr0+vdwjidx0B,
1068 vdwioffsetptr0+vdwjidx0C,
1069 vdwioffsetptr0+vdwjidx0D,
1070 vdwioffsetptr0+vdwjidx0E,
1071 vdwioffsetptr0+vdwjidx0F,
1072 vdwioffsetptr0+vdwjidx0G,
1073 vdwioffsetptr0+vdwjidx0H,
1076 c6grid_00 = gmx_mm256_load_8real_swizzle_ps(vdwgridioffsetptr0+vdwjidx0A,
1077 vdwgridioffsetptr0+vdwjidx0B,
1078 vdwgridioffsetptr0+vdwjidx0C,
1079 vdwgridioffsetptr0+vdwjidx0D,
1080 vdwgridioffsetptr0+vdwjidx0E,
1081 vdwgridioffsetptr0+vdwjidx0F,
1082 vdwgridioffsetptr0+vdwjidx0G,
1083 vdwgridioffsetptr0+vdwjidx0H);
1085 /* EWALD ELECTROSTATICS */
1087 /* Analytical PME correction */
1088 zeta2 = _mm256_mul_ps(beta2,rsq00);
1089 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
1090 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1091 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1092 felec = _mm256_mul_ps(qq00,felec);
1094 /* Analytical LJ-PME */
1095 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1096 ewcljrsq = _mm256_mul_ps(ewclj2,rsq00);
1097 ewclj6 = _mm256_mul_ps(ewclj2,_mm256_mul_ps(ewclj2,ewclj2));
1098 exponent = gmx_simd_exp_r(ewcljrsq);
1099 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1100 poly = _mm256_mul_ps(exponent,_mm256_add_ps(_mm256_sub_ps(one,ewcljrsq),_mm256_mul_ps(_mm256_mul_ps(ewcljrsq,ewcljrsq),one_half)));
1101 /* f6A = 6 * C6grid * (1 - poly) */
1102 f6A = _mm256_mul_ps(c6grid_00,_mm256_sub_ps(one,poly));
1103 /* f6B = C6grid * exponent * beta^6 */
1104 f6B = _mm256_mul_ps(_mm256_mul_ps(c6grid_00,one_sixth),_mm256_mul_ps(exponent,ewclj6));
1105 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1106 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);
1108 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
1110 fscal = _mm256_add_ps(felec,fvdw);
1112 fscal = _mm256_and_ps(fscal,cutoff_mask);
1114 /* Calculate temporary vectorial force */
1115 tx = _mm256_mul_ps(fscal,dx00);
1116 ty = _mm256_mul_ps(fscal,dy00);
1117 tz = _mm256_mul_ps(fscal,dz00);
1119 /* Update vectorial force */
1120 fix0 = _mm256_add_ps(fix0,tx);
1121 fiy0 = _mm256_add_ps(fiy0,ty);
1122 fiz0 = _mm256_add_ps(fiz0,tz);
1124 fjx0 = _mm256_add_ps(fjx0,tx);
1125 fjy0 = _mm256_add_ps(fjy0,ty);
1126 fjz0 = _mm256_add_ps(fjz0,tz);
1130 /**************************
1131 * CALCULATE INTERACTIONS *
1132 **************************/
1134 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1137 r10 = _mm256_mul_ps(rsq10,rinv10);
1139 /* Compute parameters for interactions between i and j atoms */
1140 qq10 = _mm256_mul_ps(iq1,jq0);
1142 /* EWALD ELECTROSTATICS */
1144 /* Analytical PME correction */
1145 zeta2 = _mm256_mul_ps(beta2,rsq10);
1146 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
1147 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1148 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1149 felec = _mm256_mul_ps(qq10,felec);
1151 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
1155 fscal = _mm256_and_ps(fscal,cutoff_mask);
1157 /* Calculate temporary vectorial force */
1158 tx = _mm256_mul_ps(fscal,dx10);
1159 ty = _mm256_mul_ps(fscal,dy10);
1160 tz = _mm256_mul_ps(fscal,dz10);
1162 /* Update vectorial force */
1163 fix1 = _mm256_add_ps(fix1,tx);
1164 fiy1 = _mm256_add_ps(fiy1,ty);
1165 fiz1 = _mm256_add_ps(fiz1,tz);
1167 fjx0 = _mm256_add_ps(fjx0,tx);
1168 fjy0 = _mm256_add_ps(fjy0,ty);
1169 fjz0 = _mm256_add_ps(fjz0,tz);
1173 /**************************
1174 * CALCULATE INTERACTIONS *
1175 **************************/
1177 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1180 r20 = _mm256_mul_ps(rsq20,rinv20);
1182 /* Compute parameters for interactions between i and j atoms */
1183 qq20 = _mm256_mul_ps(iq2,jq0);
1185 /* EWALD ELECTROSTATICS */
1187 /* Analytical PME correction */
1188 zeta2 = _mm256_mul_ps(beta2,rsq20);
1189 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
1190 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1191 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1192 felec = _mm256_mul_ps(qq20,felec);
1194 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
1198 fscal = _mm256_and_ps(fscal,cutoff_mask);
1200 /* Calculate temporary vectorial force */
1201 tx = _mm256_mul_ps(fscal,dx20);
1202 ty = _mm256_mul_ps(fscal,dy20);
1203 tz = _mm256_mul_ps(fscal,dz20);
1205 /* Update vectorial force */
1206 fix2 = _mm256_add_ps(fix2,tx);
1207 fiy2 = _mm256_add_ps(fiy2,ty);
1208 fiz2 = _mm256_add_ps(fiz2,tz);
1210 fjx0 = _mm256_add_ps(fjx0,tx);
1211 fjy0 = _mm256_add_ps(fjy0,ty);
1212 fjz0 = _mm256_add_ps(fjz0,tz);
1216 fjptrA = f+j_coord_offsetA;
1217 fjptrB = f+j_coord_offsetB;
1218 fjptrC = f+j_coord_offsetC;
1219 fjptrD = f+j_coord_offsetD;
1220 fjptrE = f+j_coord_offsetE;
1221 fjptrF = f+j_coord_offsetF;
1222 fjptrG = f+j_coord_offsetG;
1223 fjptrH = f+j_coord_offsetH;
1225 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1227 /* Inner loop uses 203 flops */
1230 if(jidx<j_index_end)
1233 /* Get j neighbor index, and coordinate index */
1234 jnrlistA = jjnr[jidx];
1235 jnrlistB = jjnr[jidx+1];
1236 jnrlistC = jjnr[jidx+2];
1237 jnrlistD = jjnr[jidx+3];
1238 jnrlistE = jjnr[jidx+4];
1239 jnrlistF = jjnr[jidx+5];
1240 jnrlistG = jjnr[jidx+6];
1241 jnrlistH = jjnr[jidx+7];
1242 /* Sign of each element will be negative for non-real atoms.
1243 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1244 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1246 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1247 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1249 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1250 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1251 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1252 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1253 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
1254 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
1255 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
1256 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
1257 j_coord_offsetA = DIM*jnrA;
1258 j_coord_offsetB = DIM*jnrB;
1259 j_coord_offsetC = DIM*jnrC;
1260 j_coord_offsetD = DIM*jnrD;
1261 j_coord_offsetE = DIM*jnrE;
1262 j_coord_offsetF = DIM*jnrF;
1263 j_coord_offsetG = DIM*jnrG;
1264 j_coord_offsetH = DIM*jnrH;
1266 /* load j atom coordinates */
1267 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1268 x+j_coord_offsetC,x+j_coord_offsetD,
1269 x+j_coord_offsetE,x+j_coord_offsetF,
1270 x+j_coord_offsetG,x+j_coord_offsetH,
1273 /* Calculate displacement vector */
1274 dx00 = _mm256_sub_ps(ix0,jx0);
1275 dy00 = _mm256_sub_ps(iy0,jy0);
1276 dz00 = _mm256_sub_ps(iz0,jz0);
1277 dx10 = _mm256_sub_ps(ix1,jx0);
1278 dy10 = _mm256_sub_ps(iy1,jy0);
1279 dz10 = _mm256_sub_ps(iz1,jz0);
1280 dx20 = _mm256_sub_ps(ix2,jx0);
1281 dy20 = _mm256_sub_ps(iy2,jy0);
1282 dz20 = _mm256_sub_ps(iz2,jz0);
1284 /* Calculate squared distance and things based on it */
1285 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1286 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1287 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1289 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
1290 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
1291 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
1293 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
1294 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
1295 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
1297 /* Load parameters for j particles */
1298 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1299 charge+jnrC+0,charge+jnrD+0,
1300 charge+jnrE+0,charge+jnrF+0,
1301 charge+jnrG+0,charge+jnrH+0);
1302 vdwjidx0A = 2*vdwtype[jnrA+0];
1303 vdwjidx0B = 2*vdwtype[jnrB+0];
1304 vdwjidx0C = 2*vdwtype[jnrC+0];
1305 vdwjidx0D = 2*vdwtype[jnrD+0];
1306 vdwjidx0E = 2*vdwtype[jnrE+0];
1307 vdwjidx0F = 2*vdwtype[jnrF+0];
1308 vdwjidx0G = 2*vdwtype[jnrG+0];
1309 vdwjidx0H = 2*vdwtype[jnrH+0];
1311 fjx0 = _mm256_setzero_ps();
1312 fjy0 = _mm256_setzero_ps();
1313 fjz0 = _mm256_setzero_ps();
1315 /**************************
1316 * CALCULATE INTERACTIONS *
1317 **************************/
1319 if (gmx_mm256_any_lt(rsq00,rcutoff2))
1322 r00 = _mm256_mul_ps(rsq00,rinv00);
1323 r00 = _mm256_andnot_ps(dummy_mask,r00);
1325 /* Compute parameters for interactions between i and j atoms */
1326 qq00 = _mm256_mul_ps(iq0,jq0);
1327 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1328 vdwioffsetptr0+vdwjidx0B,
1329 vdwioffsetptr0+vdwjidx0C,
1330 vdwioffsetptr0+vdwjidx0D,
1331 vdwioffsetptr0+vdwjidx0E,
1332 vdwioffsetptr0+vdwjidx0F,
1333 vdwioffsetptr0+vdwjidx0G,
1334 vdwioffsetptr0+vdwjidx0H,
1337 c6grid_00 = gmx_mm256_load_8real_swizzle_ps(vdwgridioffsetptr0+vdwjidx0A,
1338 vdwgridioffsetptr0+vdwjidx0B,
1339 vdwgridioffsetptr0+vdwjidx0C,
1340 vdwgridioffsetptr0+vdwjidx0D,
1341 vdwgridioffsetptr0+vdwjidx0E,
1342 vdwgridioffsetptr0+vdwjidx0F,
1343 vdwgridioffsetptr0+vdwjidx0G,
1344 vdwgridioffsetptr0+vdwjidx0H);
1346 /* EWALD ELECTROSTATICS */
1348 /* Analytical PME correction */
1349 zeta2 = _mm256_mul_ps(beta2,rsq00);
1350 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
1351 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1352 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1353 felec = _mm256_mul_ps(qq00,felec);
1355 /* Analytical LJ-PME */
1356 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1357 ewcljrsq = _mm256_mul_ps(ewclj2,rsq00);
1358 ewclj6 = _mm256_mul_ps(ewclj2,_mm256_mul_ps(ewclj2,ewclj2));
1359 exponent = gmx_simd_exp_r(ewcljrsq);
1360 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1361 poly = _mm256_mul_ps(exponent,_mm256_add_ps(_mm256_sub_ps(one,ewcljrsq),_mm256_mul_ps(_mm256_mul_ps(ewcljrsq,ewcljrsq),one_half)));
1362 /* f6A = 6 * C6grid * (1 - poly) */
1363 f6A = _mm256_mul_ps(c6grid_00,_mm256_sub_ps(one,poly));
1364 /* f6B = C6grid * exponent * beta^6 */
1365 f6B = _mm256_mul_ps(_mm256_mul_ps(c6grid_00,one_sixth),_mm256_mul_ps(exponent,ewclj6));
1366 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1367 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);
1369 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
1371 fscal = _mm256_add_ps(felec,fvdw);
1373 fscal = _mm256_and_ps(fscal,cutoff_mask);
1375 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1377 /* Calculate temporary vectorial force */
1378 tx = _mm256_mul_ps(fscal,dx00);
1379 ty = _mm256_mul_ps(fscal,dy00);
1380 tz = _mm256_mul_ps(fscal,dz00);
1382 /* Update vectorial force */
1383 fix0 = _mm256_add_ps(fix0,tx);
1384 fiy0 = _mm256_add_ps(fiy0,ty);
1385 fiz0 = _mm256_add_ps(fiz0,tz);
1387 fjx0 = _mm256_add_ps(fjx0,tx);
1388 fjy0 = _mm256_add_ps(fjy0,ty);
1389 fjz0 = _mm256_add_ps(fjz0,tz);
1393 /**************************
1394 * CALCULATE INTERACTIONS *
1395 **************************/
1397 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1400 r10 = _mm256_mul_ps(rsq10,rinv10);
1401 r10 = _mm256_andnot_ps(dummy_mask,r10);
1403 /* Compute parameters for interactions between i and j atoms */
1404 qq10 = _mm256_mul_ps(iq1,jq0);
1406 /* EWALD ELECTROSTATICS */
1408 /* Analytical PME correction */
1409 zeta2 = _mm256_mul_ps(beta2,rsq10);
1410 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
1411 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1412 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1413 felec = _mm256_mul_ps(qq10,felec);
1415 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
1419 fscal = _mm256_and_ps(fscal,cutoff_mask);
1421 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1423 /* Calculate temporary vectorial force */
1424 tx = _mm256_mul_ps(fscal,dx10);
1425 ty = _mm256_mul_ps(fscal,dy10);
1426 tz = _mm256_mul_ps(fscal,dz10);
1428 /* Update vectorial force */
1429 fix1 = _mm256_add_ps(fix1,tx);
1430 fiy1 = _mm256_add_ps(fiy1,ty);
1431 fiz1 = _mm256_add_ps(fiz1,tz);
1433 fjx0 = _mm256_add_ps(fjx0,tx);
1434 fjy0 = _mm256_add_ps(fjy0,ty);
1435 fjz0 = _mm256_add_ps(fjz0,tz);
1439 /**************************
1440 * CALCULATE INTERACTIONS *
1441 **************************/
1443 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1446 r20 = _mm256_mul_ps(rsq20,rinv20);
1447 r20 = _mm256_andnot_ps(dummy_mask,r20);
1449 /* Compute parameters for interactions between i and j atoms */
1450 qq20 = _mm256_mul_ps(iq2,jq0);
1452 /* EWALD ELECTROSTATICS */
1454 /* Analytical PME correction */
1455 zeta2 = _mm256_mul_ps(beta2,rsq20);
1456 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
1457 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1458 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1459 felec = _mm256_mul_ps(qq20,felec);
1461 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
1465 fscal = _mm256_and_ps(fscal,cutoff_mask);
1467 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1469 /* Calculate temporary vectorial force */
1470 tx = _mm256_mul_ps(fscal,dx20);
1471 ty = _mm256_mul_ps(fscal,dy20);
1472 tz = _mm256_mul_ps(fscal,dz20);
1474 /* Update vectorial force */
1475 fix2 = _mm256_add_ps(fix2,tx);
1476 fiy2 = _mm256_add_ps(fiy2,ty);
1477 fiz2 = _mm256_add_ps(fiz2,tz);
1479 fjx0 = _mm256_add_ps(fjx0,tx);
1480 fjy0 = _mm256_add_ps(fjy0,ty);
1481 fjz0 = _mm256_add_ps(fjz0,tz);
1485 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1486 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1487 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1488 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1489 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1490 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1491 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1492 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1494 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1496 /* Inner loop uses 206 flops */
1499 /* End of innermost loop */
1501 gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1502 f+i_coord_offset,fshift+i_shift_offset);
1504 /* Increment number of inner iterations */
1505 inneriter += j_index_end - j_index_start;
1507 /* Outer loop uses 18 flops */
1510 /* Increment number of outer iterations */
1513 /* Update outer/inner flops */
1515 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*206);