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36 * Note: this file was generated by the GROMACS avx_256_double 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_double.h"
50 #include "kernelutil_x86_avx_256_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_VF_avx_256_double
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_double
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 refer to j loop unrolling done with AVX, e.g. for the four 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 jnrlistA,jnrlistB,jnrlistC,jnrlistD;
78 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
79 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
80 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
82 real *shiftvec,*fshift,*x,*f;
83 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
85 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 real * vdwioffsetptr0;
87 real * vdwgridioffsetptr0;
88 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
89 real * vdwioffsetptr1;
90 real * vdwgridioffsetptr1;
91 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
92 real * vdwioffsetptr2;
93 real * vdwgridioffsetptr2;
94 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
95 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
96 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
97 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
98 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
99 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
100 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
103 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
106 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
107 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
112 __m256d ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
113 __m256d one_half = _mm256_set1_pd(0.5);
114 __m256d minus_one = _mm256_set1_pd(-1.0);
116 __m256d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
117 __m256d beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
119 __m256d dummy_mask,cutoff_mask;
120 __m128 tmpmask0,tmpmask1;
121 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
122 __m256d one = _mm256_set1_pd(1.0);
123 __m256d two = _mm256_set1_pd(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_pd(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_pd(fr->ic->sh_lj_ewald);
142 ewclj = _mm256_set1_pd(fr->ewaldcoeff_lj);
143 ewclj2 = _mm256_mul_pd(minus_one,_mm256_mul_pd(ewclj,ewclj));
145 sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
146 beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
147 beta2 = _mm256_mul_pd(beta,beta);
148 beta3 = _mm256_mul_pd(beta,beta2);
150 ewtab = fr->ic->tabq_coul_FDV0;
151 ewtabscale = _mm256_set1_pd(fr->ic->tabq_scale);
152 ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
154 /* Setup water-specific parameters */
155 inr = nlist->iinr[0];
156 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
157 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
158 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(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_pd(rcutoff_scalar);
165 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
167 sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
168 rvdw = _mm256_set1_pd(fr->rvdw);
170 /* Avoid stupid compiler warnings */
171 jnrA = jnrB = jnrC = jnrD = 0;
180 for(iidx=0;iidx<4*DIM;iidx++)
185 /* Start outer loop over neighborlists */
186 for(iidx=0; iidx<nri; iidx++)
188 /* Load shift vector for this list */
189 i_shift_offset = DIM*shiftidx[iidx];
191 /* Load limits for loop over neighbors */
192 j_index_start = jindex[iidx];
193 j_index_end = jindex[iidx+1];
195 /* Get outer coordinate index */
197 i_coord_offset = DIM*inr;
199 /* Load i particle coords and add shift vector */
200 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
201 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
203 fix0 = _mm256_setzero_pd();
204 fiy0 = _mm256_setzero_pd();
205 fiz0 = _mm256_setzero_pd();
206 fix1 = _mm256_setzero_pd();
207 fiy1 = _mm256_setzero_pd();
208 fiz1 = _mm256_setzero_pd();
209 fix2 = _mm256_setzero_pd();
210 fiy2 = _mm256_setzero_pd();
211 fiz2 = _mm256_setzero_pd();
213 /* Reset potential sums */
214 velecsum = _mm256_setzero_pd();
215 vvdwsum = _mm256_setzero_pd();
217 /* Start inner kernel loop */
218 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
221 /* Get j neighbor index, and coordinate index */
226 j_coord_offsetA = DIM*jnrA;
227 j_coord_offsetB = DIM*jnrB;
228 j_coord_offsetC = DIM*jnrC;
229 j_coord_offsetD = DIM*jnrD;
231 /* load j atom coordinates */
232 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
233 x+j_coord_offsetC,x+j_coord_offsetD,
236 /* Calculate displacement vector */
237 dx00 = _mm256_sub_pd(ix0,jx0);
238 dy00 = _mm256_sub_pd(iy0,jy0);
239 dz00 = _mm256_sub_pd(iz0,jz0);
240 dx10 = _mm256_sub_pd(ix1,jx0);
241 dy10 = _mm256_sub_pd(iy1,jy0);
242 dz10 = _mm256_sub_pd(iz1,jz0);
243 dx20 = _mm256_sub_pd(ix2,jx0);
244 dy20 = _mm256_sub_pd(iy2,jy0);
245 dz20 = _mm256_sub_pd(iz2,jz0);
247 /* Calculate squared distance and things based on it */
248 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
249 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
250 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
252 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
253 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
254 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
256 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
257 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
258 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
260 /* Load parameters for j particles */
261 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
262 charge+jnrC+0,charge+jnrD+0);
263 vdwjidx0A = 2*vdwtype[jnrA+0];
264 vdwjidx0B = 2*vdwtype[jnrB+0];
265 vdwjidx0C = 2*vdwtype[jnrC+0];
266 vdwjidx0D = 2*vdwtype[jnrD+0];
268 fjx0 = _mm256_setzero_pd();
269 fjy0 = _mm256_setzero_pd();
270 fjz0 = _mm256_setzero_pd();
272 /**************************
273 * CALCULATE INTERACTIONS *
274 **************************/
276 if (gmx_mm256_any_lt(rsq00,rcutoff2))
279 r00 = _mm256_mul_pd(rsq00,rinv00);
281 /* Compute parameters for interactions between i and j atoms */
282 qq00 = _mm256_mul_pd(iq0,jq0);
283 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
284 vdwioffsetptr0+vdwjidx0B,
285 vdwioffsetptr0+vdwjidx0C,
286 vdwioffsetptr0+vdwjidx0D,
289 c6grid_00 = gmx_mm256_load_4real_swizzle_pd(vdwgridioffsetptr0+vdwjidx0A,
290 vdwgridioffsetptr0+vdwjidx0B,
291 vdwgridioffsetptr0+vdwjidx0C,
292 vdwgridioffsetptr0+vdwjidx0D);
294 /* EWALD ELECTROSTATICS */
296 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
297 ewrt = _mm256_mul_pd(r00,ewtabscale);
298 ewitab = _mm256_cvttpd_epi32(ewrt);
299 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
300 ewitab = _mm_slli_epi32(ewitab,2);
301 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
302 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
303 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
304 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
305 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
306 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
307 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
308 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_sub_pd(rinv00,sh_ewald),velec));
309 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
311 /* Analytical LJ-PME */
312 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
313 ewcljrsq = _mm256_mul_pd(ewclj2,rsq00);
314 ewclj6 = _mm256_mul_pd(ewclj2,_mm256_mul_pd(ewclj2,ewclj2));
315 exponent = gmx_simd_exp_d(ewcljrsq);
316 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
317 poly = _mm256_mul_pd(exponent,_mm256_add_pd(_mm256_sub_pd(one,ewcljrsq),_mm256_mul_pd(_mm256_mul_pd(ewcljrsq,ewcljrsq),one_half)));
318 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
319 vvdw6 = _mm256_mul_pd(_mm256_sub_pd(c6_00,_mm256_mul_pd(c6grid_00,_mm256_sub_pd(one,poly))),rinvsix);
320 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
321 vvdw = _mm256_sub_pd(_mm256_mul_pd( _mm256_sub_pd(vvdw12 , _mm256_mul_pd(c12_00,_mm256_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
322 _mm256_mul_pd( _mm256_sub_pd(vvdw6,_mm256_add_pd(_mm256_mul_pd(c6_00,sh_vdw_invrcut6),_mm256_mul_pd(c6grid_00,sh_lj_ewald))),one_sixth));
323 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
324 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,_mm256_sub_pd(vvdw6,_mm256_mul_pd(_mm256_mul_pd(c6grid_00,one_sixth),_mm256_mul_pd(exponent,ewclj6)))),rinvsq00);
326 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
328 /* Update potential sum for this i atom from the interaction with this j atom. */
329 velec = _mm256_and_pd(velec,cutoff_mask);
330 velecsum = _mm256_add_pd(velecsum,velec);
331 vvdw = _mm256_and_pd(vvdw,cutoff_mask);
332 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
334 fscal = _mm256_add_pd(felec,fvdw);
336 fscal = _mm256_and_pd(fscal,cutoff_mask);
338 /* Calculate temporary vectorial force */
339 tx = _mm256_mul_pd(fscal,dx00);
340 ty = _mm256_mul_pd(fscal,dy00);
341 tz = _mm256_mul_pd(fscal,dz00);
343 /* Update vectorial force */
344 fix0 = _mm256_add_pd(fix0,tx);
345 fiy0 = _mm256_add_pd(fiy0,ty);
346 fiz0 = _mm256_add_pd(fiz0,tz);
348 fjx0 = _mm256_add_pd(fjx0,tx);
349 fjy0 = _mm256_add_pd(fjy0,ty);
350 fjz0 = _mm256_add_pd(fjz0,tz);
354 /**************************
355 * CALCULATE INTERACTIONS *
356 **************************/
358 if (gmx_mm256_any_lt(rsq10,rcutoff2))
361 r10 = _mm256_mul_pd(rsq10,rinv10);
363 /* Compute parameters for interactions between i and j atoms */
364 qq10 = _mm256_mul_pd(iq1,jq0);
366 /* EWALD ELECTROSTATICS */
368 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
369 ewrt = _mm256_mul_pd(r10,ewtabscale);
370 ewitab = _mm256_cvttpd_epi32(ewrt);
371 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
372 ewitab = _mm_slli_epi32(ewitab,2);
373 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
374 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
375 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
376 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
377 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
378 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
379 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
380 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_sub_pd(rinv10,sh_ewald),velec));
381 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
383 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
385 /* Update potential sum for this i atom from the interaction with this j atom. */
386 velec = _mm256_and_pd(velec,cutoff_mask);
387 velecsum = _mm256_add_pd(velecsum,velec);
391 fscal = _mm256_and_pd(fscal,cutoff_mask);
393 /* Calculate temporary vectorial force */
394 tx = _mm256_mul_pd(fscal,dx10);
395 ty = _mm256_mul_pd(fscal,dy10);
396 tz = _mm256_mul_pd(fscal,dz10);
398 /* Update vectorial force */
399 fix1 = _mm256_add_pd(fix1,tx);
400 fiy1 = _mm256_add_pd(fiy1,ty);
401 fiz1 = _mm256_add_pd(fiz1,tz);
403 fjx0 = _mm256_add_pd(fjx0,tx);
404 fjy0 = _mm256_add_pd(fjy0,ty);
405 fjz0 = _mm256_add_pd(fjz0,tz);
409 /**************************
410 * CALCULATE INTERACTIONS *
411 **************************/
413 if (gmx_mm256_any_lt(rsq20,rcutoff2))
416 r20 = _mm256_mul_pd(rsq20,rinv20);
418 /* Compute parameters for interactions between i and j atoms */
419 qq20 = _mm256_mul_pd(iq2,jq0);
421 /* EWALD ELECTROSTATICS */
423 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
424 ewrt = _mm256_mul_pd(r20,ewtabscale);
425 ewitab = _mm256_cvttpd_epi32(ewrt);
426 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
427 ewitab = _mm_slli_epi32(ewitab,2);
428 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
429 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
430 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
431 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
432 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
433 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
434 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
435 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_sub_pd(rinv20,sh_ewald),velec));
436 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
438 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
440 /* Update potential sum for this i atom from the interaction with this j atom. */
441 velec = _mm256_and_pd(velec,cutoff_mask);
442 velecsum = _mm256_add_pd(velecsum,velec);
446 fscal = _mm256_and_pd(fscal,cutoff_mask);
448 /* Calculate temporary vectorial force */
449 tx = _mm256_mul_pd(fscal,dx20);
450 ty = _mm256_mul_pd(fscal,dy20);
451 tz = _mm256_mul_pd(fscal,dz20);
453 /* Update vectorial force */
454 fix2 = _mm256_add_pd(fix2,tx);
455 fiy2 = _mm256_add_pd(fiy2,ty);
456 fiz2 = _mm256_add_pd(fiz2,tz);
458 fjx0 = _mm256_add_pd(fjx0,tx);
459 fjy0 = _mm256_add_pd(fjy0,ty);
460 fjz0 = _mm256_add_pd(fjz0,tz);
464 fjptrA = f+j_coord_offsetA;
465 fjptrB = f+j_coord_offsetB;
466 fjptrC = f+j_coord_offsetC;
467 fjptrD = f+j_coord_offsetD;
469 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
471 /* Inner loop uses 177 flops */
477 /* Get j neighbor index, and coordinate index */
478 jnrlistA = jjnr[jidx];
479 jnrlistB = jjnr[jidx+1];
480 jnrlistC = jjnr[jidx+2];
481 jnrlistD = jjnr[jidx+3];
482 /* Sign of each element will be negative for non-real atoms.
483 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
484 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
486 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
488 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
489 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
490 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
492 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
493 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
494 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
495 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
496 j_coord_offsetA = DIM*jnrA;
497 j_coord_offsetB = DIM*jnrB;
498 j_coord_offsetC = DIM*jnrC;
499 j_coord_offsetD = DIM*jnrD;
501 /* load j atom coordinates */
502 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
503 x+j_coord_offsetC,x+j_coord_offsetD,
506 /* Calculate displacement vector */
507 dx00 = _mm256_sub_pd(ix0,jx0);
508 dy00 = _mm256_sub_pd(iy0,jy0);
509 dz00 = _mm256_sub_pd(iz0,jz0);
510 dx10 = _mm256_sub_pd(ix1,jx0);
511 dy10 = _mm256_sub_pd(iy1,jy0);
512 dz10 = _mm256_sub_pd(iz1,jz0);
513 dx20 = _mm256_sub_pd(ix2,jx0);
514 dy20 = _mm256_sub_pd(iy2,jy0);
515 dz20 = _mm256_sub_pd(iz2,jz0);
517 /* Calculate squared distance and things based on it */
518 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
519 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
520 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
522 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
523 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
524 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
526 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
527 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
528 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
530 /* Load parameters for j particles */
531 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
532 charge+jnrC+0,charge+jnrD+0);
533 vdwjidx0A = 2*vdwtype[jnrA+0];
534 vdwjidx0B = 2*vdwtype[jnrB+0];
535 vdwjidx0C = 2*vdwtype[jnrC+0];
536 vdwjidx0D = 2*vdwtype[jnrD+0];
538 fjx0 = _mm256_setzero_pd();
539 fjy0 = _mm256_setzero_pd();
540 fjz0 = _mm256_setzero_pd();
542 /**************************
543 * CALCULATE INTERACTIONS *
544 **************************/
546 if (gmx_mm256_any_lt(rsq00,rcutoff2))
549 r00 = _mm256_mul_pd(rsq00,rinv00);
550 r00 = _mm256_andnot_pd(dummy_mask,r00);
552 /* Compute parameters for interactions between i and j atoms */
553 qq00 = _mm256_mul_pd(iq0,jq0);
554 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
555 vdwioffsetptr0+vdwjidx0B,
556 vdwioffsetptr0+vdwjidx0C,
557 vdwioffsetptr0+vdwjidx0D,
560 c6grid_00 = gmx_mm256_load_4real_swizzle_pd(vdwgridioffsetptr0+vdwjidx0A,
561 vdwgridioffsetptr0+vdwjidx0B,
562 vdwgridioffsetptr0+vdwjidx0C,
563 vdwgridioffsetptr0+vdwjidx0D);
565 /* EWALD ELECTROSTATICS */
567 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
568 ewrt = _mm256_mul_pd(r00,ewtabscale);
569 ewitab = _mm256_cvttpd_epi32(ewrt);
570 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
571 ewitab = _mm_slli_epi32(ewitab,2);
572 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
573 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
574 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
575 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
576 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
577 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
578 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
579 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_sub_pd(rinv00,sh_ewald),velec));
580 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
582 /* Analytical LJ-PME */
583 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
584 ewcljrsq = _mm256_mul_pd(ewclj2,rsq00);
585 ewclj6 = _mm256_mul_pd(ewclj2,_mm256_mul_pd(ewclj2,ewclj2));
586 exponent = gmx_simd_exp_d(ewcljrsq);
587 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
588 poly = _mm256_mul_pd(exponent,_mm256_add_pd(_mm256_sub_pd(one,ewcljrsq),_mm256_mul_pd(_mm256_mul_pd(ewcljrsq,ewcljrsq),one_half)));
589 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
590 vvdw6 = _mm256_mul_pd(_mm256_sub_pd(c6_00,_mm256_mul_pd(c6grid_00,_mm256_sub_pd(one,poly))),rinvsix);
591 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
592 vvdw = _mm256_sub_pd(_mm256_mul_pd( _mm256_sub_pd(vvdw12 , _mm256_mul_pd(c12_00,_mm256_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
593 _mm256_mul_pd( _mm256_sub_pd(vvdw6,_mm256_add_pd(_mm256_mul_pd(c6_00,sh_vdw_invrcut6),_mm256_mul_pd(c6grid_00,sh_lj_ewald))),one_sixth));
594 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
595 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,_mm256_sub_pd(vvdw6,_mm256_mul_pd(_mm256_mul_pd(c6grid_00,one_sixth),_mm256_mul_pd(exponent,ewclj6)))),rinvsq00);
597 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
599 /* Update potential sum for this i atom from the interaction with this j atom. */
600 velec = _mm256_and_pd(velec,cutoff_mask);
601 velec = _mm256_andnot_pd(dummy_mask,velec);
602 velecsum = _mm256_add_pd(velecsum,velec);
603 vvdw = _mm256_and_pd(vvdw,cutoff_mask);
604 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
605 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
607 fscal = _mm256_add_pd(felec,fvdw);
609 fscal = _mm256_and_pd(fscal,cutoff_mask);
611 fscal = _mm256_andnot_pd(dummy_mask,fscal);
613 /* Calculate temporary vectorial force */
614 tx = _mm256_mul_pd(fscal,dx00);
615 ty = _mm256_mul_pd(fscal,dy00);
616 tz = _mm256_mul_pd(fscal,dz00);
618 /* Update vectorial force */
619 fix0 = _mm256_add_pd(fix0,tx);
620 fiy0 = _mm256_add_pd(fiy0,ty);
621 fiz0 = _mm256_add_pd(fiz0,tz);
623 fjx0 = _mm256_add_pd(fjx0,tx);
624 fjy0 = _mm256_add_pd(fjy0,ty);
625 fjz0 = _mm256_add_pd(fjz0,tz);
629 /**************************
630 * CALCULATE INTERACTIONS *
631 **************************/
633 if (gmx_mm256_any_lt(rsq10,rcutoff2))
636 r10 = _mm256_mul_pd(rsq10,rinv10);
637 r10 = _mm256_andnot_pd(dummy_mask,r10);
639 /* Compute parameters for interactions between i and j atoms */
640 qq10 = _mm256_mul_pd(iq1,jq0);
642 /* EWALD ELECTROSTATICS */
644 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
645 ewrt = _mm256_mul_pd(r10,ewtabscale);
646 ewitab = _mm256_cvttpd_epi32(ewrt);
647 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
648 ewitab = _mm_slli_epi32(ewitab,2);
649 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
650 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
651 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
652 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
653 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
654 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
655 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
656 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_sub_pd(rinv10,sh_ewald),velec));
657 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
659 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
661 /* Update potential sum for this i atom from the interaction with this j atom. */
662 velec = _mm256_and_pd(velec,cutoff_mask);
663 velec = _mm256_andnot_pd(dummy_mask,velec);
664 velecsum = _mm256_add_pd(velecsum,velec);
668 fscal = _mm256_and_pd(fscal,cutoff_mask);
670 fscal = _mm256_andnot_pd(dummy_mask,fscal);
672 /* Calculate temporary vectorial force */
673 tx = _mm256_mul_pd(fscal,dx10);
674 ty = _mm256_mul_pd(fscal,dy10);
675 tz = _mm256_mul_pd(fscal,dz10);
677 /* Update vectorial force */
678 fix1 = _mm256_add_pd(fix1,tx);
679 fiy1 = _mm256_add_pd(fiy1,ty);
680 fiz1 = _mm256_add_pd(fiz1,tz);
682 fjx0 = _mm256_add_pd(fjx0,tx);
683 fjy0 = _mm256_add_pd(fjy0,ty);
684 fjz0 = _mm256_add_pd(fjz0,tz);
688 /**************************
689 * CALCULATE INTERACTIONS *
690 **************************/
692 if (gmx_mm256_any_lt(rsq20,rcutoff2))
695 r20 = _mm256_mul_pd(rsq20,rinv20);
696 r20 = _mm256_andnot_pd(dummy_mask,r20);
698 /* Compute parameters for interactions between i and j atoms */
699 qq20 = _mm256_mul_pd(iq2,jq0);
701 /* EWALD ELECTROSTATICS */
703 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
704 ewrt = _mm256_mul_pd(r20,ewtabscale);
705 ewitab = _mm256_cvttpd_epi32(ewrt);
706 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
707 ewitab = _mm_slli_epi32(ewitab,2);
708 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
709 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
710 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
711 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
712 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
713 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
714 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
715 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_sub_pd(rinv20,sh_ewald),velec));
716 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
718 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
720 /* Update potential sum for this i atom from the interaction with this j atom. */
721 velec = _mm256_and_pd(velec,cutoff_mask);
722 velec = _mm256_andnot_pd(dummy_mask,velec);
723 velecsum = _mm256_add_pd(velecsum,velec);
727 fscal = _mm256_and_pd(fscal,cutoff_mask);
729 fscal = _mm256_andnot_pd(dummy_mask,fscal);
731 /* Calculate temporary vectorial force */
732 tx = _mm256_mul_pd(fscal,dx20);
733 ty = _mm256_mul_pd(fscal,dy20);
734 tz = _mm256_mul_pd(fscal,dz20);
736 /* Update vectorial force */
737 fix2 = _mm256_add_pd(fix2,tx);
738 fiy2 = _mm256_add_pd(fiy2,ty);
739 fiz2 = _mm256_add_pd(fiz2,tz);
741 fjx0 = _mm256_add_pd(fjx0,tx);
742 fjy0 = _mm256_add_pd(fjy0,ty);
743 fjz0 = _mm256_add_pd(fjz0,tz);
747 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
748 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
749 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
750 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
752 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
754 /* Inner loop uses 180 flops */
757 /* End of innermost loop */
759 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
760 f+i_coord_offset,fshift+i_shift_offset);
763 /* Update potential energies */
764 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
765 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
767 /* Increment number of inner iterations */
768 inneriter += j_index_end - j_index_start;
770 /* Outer loop uses 20 flops */
773 /* Increment number of outer iterations */
776 /* Update outer/inner flops */
778 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*180);
781 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_F_avx_256_double
782 * Electrostatics interaction: Ewald
783 * VdW interaction: LJEwald
784 * Geometry: Water3-Particle
785 * Calculate force/pot: Force
788 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_F_avx_256_double
789 (t_nblist * gmx_restrict nlist,
790 rvec * gmx_restrict xx,
791 rvec * gmx_restrict ff,
792 t_forcerec * gmx_restrict fr,
793 t_mdatoms * gmx_restrict mdatoms,
794 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
795 t_nrnb * gmx_restrict nrnb)
797 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
798 * just 0 for non-waters.
799 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
800 * jnr indices corresponding to data put in the four positions in the SIMD register.
802 int i_shift_offset,i_coord_offset,outeriter,inneriter;
803 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
804 int jnrA,jnrB,jnrC,jnrD;
805 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
806 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
807 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
808 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
810 real *shiftvec,*fshift,*x,*f;
811 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
813 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
814 real * vdwioffsetptr0;
815 real * vdwgridioffsetptr0;
816 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
817 real * vdwioffsetptr1;
818 real * vdwgridioffsetptr1;
819 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
820 real * vdwioffsetptr2;
821 real * vdwgridioffsetptr2;
822 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
823 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
824 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
825 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
826 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
827 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
828 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
831 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
834 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
835 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
840 __m256d ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
841 __m256d one_half = _mm256_set1_pd(0.5);
842 __m256d minus_one = _mm256_set1_pd(-1.0);
844 __m256d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
845 __m256d beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
847 __m256d dummy_mask,cutoff_mask;
848 __m128 tmpmask0,tmpmask1;
849 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
850 __m256d one = _mm256_set1_pd(1.0);
851 __m256d two = _mm256_set1_pd(2.0);
857 jindex = nlist->jindex;
859 shiftidx = nlist->shift;
861 shiftvec = fr->shift_vec[0];
862 fshift = fr->fshift[0];
863 facel = _mm256_set1_pd(fr->epsfac);
864 charge = mdatoms->chargeA;
865 nvdwtype = fr->ntype;
867 vdwtype = mdatoms->typeA;
868 vdwgridparam = fr->ljpme_c6grid;
869 sh_lj_ewald = _mm256_set1_pd(fr->ic->sh_lj_ewald);
870 ewclj = _mm256_set1_pd(fr->ewaldcoeff_lj);
871 ewclj2 = _mm256_mul_pd(minus_one,_mm256_mul_pd(ewclj,ewclj));
873 sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
874 beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
875 beta2 = _mm256_mul_pd(beta,beta);
876 beta3 = _mm256_mul_pd(beta,beta2);
878 ewtab = fr->ic->tabq_coul_F;
879 ewtabscale = _mm256_set1_pd(fr->ic->tabq_scale);
880 ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
882 /* Setup water-specific parameters */
883 inr = nlist->iinr[0];
884 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
885 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
886 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
887 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
888 vdwgridioffsetptr0 = vdwgridparam+2*nvdwtype*vdwtype[inr+0];
890 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
891 rcutoff_scalar = fr->rcoulomb;
892 rcutoff = _mm256_set1_pd(rcutoff_scalar);
893 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
895 sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
896 rvdw = _mm256_set1_pd(fr->rvdw);
898 /* Avoid stupid compiler warnings */
899 jnrA = jnrB = jnrC = jnrD = 0;
908 for(iidx=0;iidx<4*DIM;iidx++)
913 /* Start outer loop over neighborlists */
914 for(iidx=0; iidx<nri; iidx++)
916 /* Load shift vector for this list */
917 i_shift_offset = DIM*shiftidx[iidx];
919 /* Load limits for loop over neighbors */
920 j_index_start = jindex[iidx];
921 j_index_end = jindex[iidx+1];
923 /* Get outer coordinate index */
925 i_coord_offset = DIM*inr;
927 /* Load i particle coords and add shift vector */
928 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
929 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
931 fix0 = _mm256_setzero_pd();
932 fiy0 = _mm256_setzero_pd();
933 fiz0 = _mm256_setzero_pd();
934 fix1 = _mm256_setzero_pd();
935 fiy1 = _mm256_setzero_pd();
936 fiz1 = _mm256_setzero_pd();
937 fix2 = _mm256_setzero_pd();
938 fiy2 = _mm256_setzero_pd();
939 fiz2 = _mm256_setzero_pd();
941 /* Start inner kernel loop */
942 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
945 /* Get j neighbor index, and coordinate index */
950 j_coord_offsetA = DIM*jnrA;
951 j_coord_offsetB = DIM*jnrB;
952 j_coord_offsetC = DIM*jnrC;
953 j_coord_offsetD = DIM*jnrD;
955 /* load j atom coordinates */
956 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
957 x+j_coord_offsetC,x+j_coord_offsetD,
960 /* Calculate displacement vector */
961 dx00 = _mm256_sub_pd(ix0,jx0);
962 dy00 = _mm256_sub_pd(iy0,jy0);
963 dz00 = _mm256_sub_pd(iz0,jz0);
964 dx10 = _mm256_sub_pd(ix1,jx0);
965 dy10 = _mm256_sub_pd(iy1,jy0);
966 dz10 = _mm256_sub_pd(iz1,jz0);
967 dx20 = _mm256_sub_pd(ix2,jx0);
968 dy20 = _mm256_sub_pd(iy2,jy0);
969 dz20 = _mm256_sub_pd(iz2,jz0);
971 /* Calculate squared distance and things based on it */
972 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
973 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
974 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
976 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
977 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
978 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
980 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
981 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
982 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
984 /* Load parameters for j particles */
985 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
986 charge+jnrC+0,charge+jnrD+0);
987 vdwjidx0A = 2*vdwtype[jnrA+0];
988 vdwjidx0B = 2*vdwtype[jnrB+0];
989 vdwjidx0C = 2*vdwtype[jnrC+0];
990 vdwjidx0D = 2*vdwtype[jnrD+0];
992 fjx0 = _mm256_setzero_pd();
993 fjy0 = _mm256_setzero_pd();
994 fjz0 = _mm256_setzero_pd();
996 /**************************
997 * CALCULATE INTERACTIONS *
998 **************************/
1000 if (gmx_mm256_any_lt(rsq00,rcutoff2))
1003 r00 = _mm256_mul_pd(rsq00,rinv00);
1005 /* Compute parameters for interactions between i and j atoms */
1006 qq00 = _mm256_mul_pd(iq0,jq0);
1007 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
1008 vdwioffsetptr0+vdwjidx0B,
1009 vdwioffsetptr0+vdwjidx0C,
1010 vdwioffsetptr0+vdwjidx0D,
1013 c6grid_00 = gmx_mm256_load_4real_swizzle_pd(vdwgridioffsetptr0+vdwjidx0A,
1014 vdwgridioffsetptr0+vdwjidx0B,
1015 vdwgridioffsetptr0+vdwjidx0C,
1016 vdwgridioffsetptr0+vdwjidx0D);
1018 /* EWALD ELECTROSTATICS */
1020 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1021 ewrt = _mm256_mul_pd(r00,ewtabscale);
1022 ewitab = _mm256_cvttpd_epi32(ewrt);
1023 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1024 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1025 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1027 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1028 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
1030 /* Analytical LJ-PME */
1031 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1032 ewcljrsq = _mm256_mul_pd(ewclj2,rsq00);
1033 ewclj6 = _mm256_mul_pd(ewclj2,_mm256_mul_pd(ewclj2,ewclj2));
1034 exponent = gmx_simd_exp_d(ewcljrsq);
1035 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1036 poly = _mm256_mul_pd(exponent,_mm256_add_pd(_mm256_sub_pd(one,ewcljrsq),_mm256_mul_pd(_mm256_mul_pd(ewcljrsq,ewcljrsq),one_half)));
1037 /* f6A = 6 * C6grid * (1 - poly) */
1038 f6A = _mm256_mul_pd(c6grid_00,_mm256_sub_pd(one,poly));
1039 /* f6B = C6grid * exponent * beta^6 */
1040 f6B = _mm256_mul_pd(_mm256_mul_pd(c6grid_00,one_sixth),_mm256_mul_pd(exponent,ewclj6));
1041 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1042 fvdw = _mm256_mul_pd(_mm256_add_pd(_mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),_mm256_sub_pd(c6_00,f6A)),rinvsix),f6B),rinvsq00);
1044 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
1046 fscal = _mm256_add_pd(felec,fvdw);
1048 fscal = _mm256_and_pd(fscal,cutoff_mask);
1050 /* Calculate temporary vectorial force */
1051 tx = _mm256_mul_pd(fscal,dx00);
1052 ty = _mm256_mul_pd(fscal,dy00);
1053 tz = _mm256_mul_pd(fscal,dz00);
1055 /* Update vectorial force */
1056 fix0 = _mm256_add_pd(fix0,tx);
1057 fiy0 = _mm256_add_pd(fiy0,ty);
1058 fiz0 = _mm256_add_pd(fiz0,tz);
1060 fjx0 = _mm256_add_pd(fjx0,tx);
1061 fjy0 = _mm256_add_pd(fjy0,ty);
1062 fjz0 = _mm256_add_pd(fjz0,tz);
1066 /**************************
1067 * CALCULATE INTERACTIONS *
1068 **************************/
1070 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1073 r10 = _mm256_mul_pd(rsq10,rinv10);
1075 /* Compute parameters for interactions between i and j atoms */
1076 qq10 = _mm256_mul_pd(iq1,jq0);
1078 /* EWALD ELECTROSTATICS */
1080 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1081 ewrt = _mm256_mul_pd(r10,ewtabscale);
1082 ewitab = _mm256_cvttpd_epi32(ewrt);
1083 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1084 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1085 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1087 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1088 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
1090 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
1094 fscal = _mm256_and_pd(fscal,cutoff_mask);
1096 /* Calculate temporary vectorial force */
1097 tx = _mm256_mul_pd(fscal,dx10);
1098 ty = _mm256_mul_pd(fscal,dy10);
1099 tz = _mm256_mul_pd(fscal,dz10);
1101 /* Update vectorial force */
1102 fix1 = _mm256_add_pd(fix1,tx);
1103 fiy1 = _mm256_add_pd(fiy1,ty);
1104 fiz1 = _mm256_add_pd(fiz1,tz);
1106 fjx0 = _mm256_add_pd(fjx0,tx);
1107 fjy0 = _mm256_add_pd(fjy0,ty);
1108 fjz0 = _mm256_add_pd(fjz0,tz);
1112 /**************************
1113 * CALCULATE INTERACTIONS *
1114 **************************/
1116 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1119 r20 = _mm256_mul_pd(rsq20,rinv20);
1121 /* Compute parameters for interactions between i and j atoms */
1122 qq20 = _mm256_mul_pd(iq2,jq0);
1124 /* EWALD ELECTROSTATICS */
1126 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1127 ewrt = _mm256_mul_pd(r20,ewtabscale);
1128 ewitab = _mm256_cvttpd_epi32(ewrt);
1129 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1130 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1131 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1133 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1134 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
1136 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
1140 fscal = _mm256_and_pd(fscal,cutoff_mask);
1142 /* Calculate temporary vectorial force */
1143 tx = _mm256_mul_pd(fscal,dx20);
1144 ty = _mm256_mul_pd(fscal,dy20);
1145 tz = _mm256_mul_pd(fscal,dz20);
1147 /* Update vectorial force */
1148 fix2 = _mm256_add_pd(fix2,tx);
1149 fiy2 = _mm256_add_pd(fiy2,ty);
1150 fiz2 = _mm256_add_pd(fiz2,tz);
1152 fjx0 = _mm256_add_pd(fjx0,tx);
1153 fjy0 = _mm256_add_pd(fjy0,ty);
1154 fjz0 = _mm256_add_pd(fjz0,tz);
1158 fjptrA = f+j_coord_offsetA;
1159 fjptrB = f+j_coord_offsetB;
1160 fjptrC = f+j_coord_offsetC;
1161 fjptrD = f+j_coord_offsetD;
1163 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1165 /* Inner loop uses 143 flops */
1168 if(jidx<j_index_end)
1171 /* Get j neighbor index, and coordinate index */
1172 jnrlistA = jjnr[jidx];
1173 jnrlistB = jjnr[jidx+1];
1174 jnrlistC = jjnr[jidx+2];
1175 jnrlistD = jjnr[jidx+3];
1176 /* Sign of each element will be negative for non-real atoms.
1177 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1178 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1180 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1182 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1183 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1184 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1186 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1187 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1188 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1189 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1190 j_coord_offsetA = DIM*jnrA;
1191 j_coord_offsetB = DIM*jnrB;
1192 j_coord_offsetC = DIM*jnrC;
1193 j_coord_offsetD = DIM*jnrD;
1195 /* load j atom coordinates */
1196 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1197 x+j_coord_offsetC,x+j_coord_offsetD,
1200 /* Calculate displacement vector */
1201 dx00 = _mm256_sub_pd(ix0,jx0);
1202 dy00 = _mm256_sub_pd(iy0,jy0);
1203 dz00 = _mm256_sub_pd(iz0,jz0);
1204 dx10 = _mm256_sub_pd(ix1,jx0);
1205 dy10 = _mm256_sub_pd(iy1,jy0);
1206 dz10 = _mm256_sub_pd(iz1,jz0);
1207 dx20 = _mm256_sub_pd(ix2,jx0);
1208 dy20 = _mm256_sub_pd(iy2,jy0);
1209 dz20 = _mm256_sub_pd(iz2,jz0);
1211 /* Calculate squared distance and things based on it */
1212 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1213 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1214 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1216 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1217 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1218 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1220 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
1221 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
1222 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
1224 /* Load parameters for j particles */
1225 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
1226 charge+jnrC+0,charge+jnrD+0);
1227 vdwjidx0A = 2*vdwtype[jnrA+0];
1228 vdwjidx0B = 2*vdwtype[jnrB+0];
1229 vdwjidx0C = 2*vdwtype[jnrC+0];
1230 vdwjidx0D = 2*vdwtype[jnrD+0];
1232 fjx0 = _mm256_setzero_pd();
1233 fjy0 = _mm256_setzero_pd();
1234 fjz0 = _mm256_setzero_pd();
1236 /**************************
1237 * CALCULATE INTERACTIONS *
1238 **************************/
1240 if (gmx_mm256_any_lt(rsq00,rcutoff2))
1243 r00 = _mm256_mul_pd(rsq00,rinv00);
1244 r00 = _mm256_andnot_pd(dummy_mask,r00);
1246 /* Compute parameters for interactions between i and j atoms */
1247 qq00 = _mm256_mul_pd(iq0,jq0);
1248 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
1249 vdwioffsetptr0+vdwjidx0B,
1250 vdwioffsetptr0+vdwjidx0C,
1251 vdwioffsetptr0+vdwjidx0D,
1254 c6grid_00 = gmx_mm256_load_4real_swizzle_pd(vdwgridioffsetptr0+vdwjidx0A,
1255 vdwgridioffsetptr0+vdwjidx0B,
1256 vdwgridioffsetptr0+vdwjidx0C,
1257 vdwgridioffsetptr0+vdwjidx0D);
1259 /* EWALD ELECTROSTATICS */
1261 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1262 ewrt = _mm256_mul_pd(r00,ewtabscale);
1263 ewitab = _mm256_cvttpd_epi32(ewrt);
1264 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1265 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1266 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1268 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1269 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
1271 /* Analytical LJ-PME */
1272 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1273 ewcljrsq = _mm256_mul_pd(ewclj2,rsq00);
1274 ewclj6 = _mm256_mul_pd(ewclj2,_mm256_mul_pd(ewclj2,ewclj2));
1275 exponent = gmx_simd_exp_d(ewcljrsq);
1276 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1277 poly = _mm256_mul_pd(exponent,_mm256_add_pd(_mm256_sub_pd(one,ewcljrsq),_mm256_mul_pd(_mm256_mul_pd(ewcljrsq,ewcljrsq),one_half)));
1278 /* f6A = 6 * C6grid * (1 - poly) */
1279 f6A = _mm256_mul_pd(c6grid_00,_mm256_sub_pd(one,poly));
1280 /* f6B = C6grid * exponent * beta^6 */
1281 f6B = _mm256_mul_pd(_mm256_mul_pd(c6grid_00,one_sixth),_mm256_mul_pd(exponent,ewclj6));
1282 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1283 fvdw = _mm256_mul_pd(_mm256_add_pd(_mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),_mm256_sub_pd(c6_00,f6A)),rinvsix),f6B),rinvsq00);
1285 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
1287 fscal = _mm256_add_pd(felec,fvdw);
1289 fscal = _mm256_and_pd(fscal,cutoff_mask);
1291 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1293 /* Calculate temporary vectorial force */
1294 tx = _mm256_mul_pd(fscal,dx00);
1295 ty = _mm256_mul_pd(fscal,dy00);
1296 tz = _mm256_mul_pd(fscal,dz00);
1298 /* Update vectorial force */
1299 fix0 = _mm256_add_pd(fix0,tx);
1300 fiy0 = _mm256_add_pd(fiy0,ty);
1301 fiz0 = _mm256_add_pd(fiz0,tz);
1303 fjx0 = _mm256_add_pd(fjx0,tx);
1304 fjy0 = _mm256_add_pd(fjy0,ty);
1305 fjz0 = _mm256_add_pd(fjz0,tz);
1309 /**************************
1310 * CALCULATE INTERACTIONS *
1311 **************************/
1313 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1316 r10 = _mm256_mul_pd(rsq10,rinv10);
1317 r10 = _mm256_andnot_pd(dummy_mask,r10);
1319 /* Compute parameters for interactions between i and j atoms */
1320 qq10 = _mm256_mul_pd(iq1,jq0);
1322 /* EWALD ELECTROSTATICS */
1324 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1325 ewrt = _mm256_mul_pd(r10,ewtabscale);
1326 ewitab = _mm256_cvttpd_epi32(ewrt);
1327 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1328 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1329 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1331 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1332 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
1334 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
1338 fscal = _mm256_and_pd(fscal,cutoff_mask);
1340 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1342 /* Calculate temporary vectorial force */
1343 tx = _mm256_mul_pd(fscal,dx10);
1344 ty = _mm256_mul_pd(fscal,dy10);
1345 tz = _mm256_mul_pd(fscal,dz10);
1347 /* Update vectorial force */
1348 fix1 = _mm256_add_pd(fix1,tx);
1349 fiy1 = _mm256_add_pd(fiy1,ty);
1350 fiz1 = _mm256_add_pd(fiz1,tz);
1352 fjx0 = _mm256_add_pd(fjx0,tx);
1353 fjy0 = _mm256_add_pd(fjy0,ty);
1354 fjz0 = _mm256_add_pd(fjz0,tz);
1358 /**************************
1359 * CALCULATE INTERACTIONS *
1360 **************************/
1362 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1365 r20 = _mm256_mul_pd(rsq20,rinv20);
1366 r20 = _mm256_andnot_pd(dummy_mask,r20);
1368 /* Compute parameters for interactions between i and j atoms */
1369 qq20 = _mm256_mul_pd(iq2,jq0);
1371 /* EWALD ELECTROSTATICS */
1373 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1374 ewrt = _mm256_mul_pd(r20,ewtabscale);
1375 ewitab = _mm256_cvttpd_epi32(ewrt);
1376 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1377 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1378 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1380 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1381 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
1383 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
1387 fscal = _mm256_and_pd(fscal,cutoff_mask);
1389 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1391 /* Calculate temporary vectorial force */
1392 tx = _mm256_mul_pd(fscal,dx20);
1393 ty = _mm256_mul_pd(fscal,dy20);
1394 tz = _mm256_mul_pd(fscal,dz20);
1396 /* Update vectorial force */
1397 fix2 = _mm256_add_pd(fix2,tx);
1398 fiy2 = _mm256_add_pd(fiy2,ty);
1399 fiz2 = _mm256_add_pd(fiz2,tz);
1401 fjx0 = _mm256_add_pd(fjx0,tx);
1402 fjy0 = _mm256_add_pd(fjy0,ty);
1403 fjz0 = _mm256_add_pd(fjz0,tz);
1407 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1408 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1409 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1410 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1412 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1414 /* Inner loop uses 146 flops */
1417 /* End of innermost loop */
1419 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1420 f+i_coord_offset,fshift+i_shift_offset);
1422 /* Increment number of inner iterations */
1423 inneriter += j_index_end - j_index_start;
1425 /* Outer loop uses 18 flops */
1428 /* Increment number of outer iterations */
1431 /* Update outer/inner flops */
1433 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*146);