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36 * Note: this file was generated by the GROMACS avx_256_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_avx_256_double.h"
48 #include "kernelutil_x86_avx_256_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_VF_avx_256_double
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_double
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 refer to j loop unrolling done with AVX, e.g. for the four 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 jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
77 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
83 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
84 real * vdwioffsetptr0;
85 real * vdwgridioffsetptr0;
86 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
87 real * vdwioffsetptr1;
88 real * vdwgridioffsetptr1;
89 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 real * vdwioffsetptr2;
91 real * vdwgridioffsetptr2;
92 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
93 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
94 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
95 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
96 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
97 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
98 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
101 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
104 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
105 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
110 __m256d ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
111 __m256d one_half = _mm256_set1_pd(0.5);
112 __m256d minus_one = _mm256_set1_pd(-1.0);
114 __m256d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
115 __m256d beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
117 __m256d dummy_mask,cutoff_mask;
118 __m128 tmpmask0,tmpmask1;
119 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
120 __m256d one = _mm256_set1_pd(1.0);
121 __m256d two = _mm256_set1_pd(2.0);
127 jindex = nlist->jindex;
129 shiftidx = nlist->shift;
131 shiftvec = fr->shift_vec[0];
132 fshift = fr->fshift[0];
133 facel = _mm256_set1_pd(fr->epsfac);
134 charge = mdatoms->chargeA;
135 nvdwtype = fr->ntype;
137 vdwtype = mdatoms->typeA;
138 vdwgridparam = fr->ljpme_c6grid;
139 sh_lj_ewald = _mm256_set1_pd(fr->ic->sh_lj_ewald);
140 ewclj = _mm256_set1_pd(fr->ewaldcoeff_lj);
141 ewclj2 = _mm256_mul_pd(minus_one,_mm256_mul_pd(ewclj,ewclj));
143 sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
144 beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
145 beta2 = _mm256_mul_pd(beta,beta);
146 beta3 = _mm256_mul_pd(beta,beta2);
148 ewtab = fr->ic->tabq_coul_FDV0;
149 ewtabscale = _mm256_set1_pd(fr->ic->tabq_scale);
150 ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
152 /* Setup water-specific parameters */
153 inr = nlist->iinr[0];
154 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
155 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
156 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
157 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
158 vdwgridioffsetptr0 = vdwgridparam+2*nvdwtype*vdwtype[inr+0];
160 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
161 rcutoff_scalar = fr->rcoulomb;
162 rcutoff = _mm256_set1_pd(rcutoff_scalar);
163 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
165 sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
166 rvdw = _mm256_set1_pd(fr->rvdw);
168 /* Avoid stupid compiler warnings */
169 jnrA = jnrB = jnrC = jnrD = 0;
178 for(iidx=0;iidx<4*DIM;iidx++)
183 /* Start outer loop over neighborlists */
184 for(iidx=0; iidx<nri; iidx++)
186 /* Load shift vector for this list */
187 i_shift_offset = DIM*shiftidx[iidx];
189 /* Load limits for loop over neighbors */
190 j_index_start = jindex[iidx];
191 j_index_end = jindex[iidx+1];
193 /* Get outer coordinate index */
195 i_coord_offset = DIM*inr;
197 /* Load i particle coords and add shift vector */
198 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
199 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
201 fix0 = _mm256_setzero_pd();
202 fiy0 = _mm256_setzero_pd();
203 fiz0 = _mm256_setzero_pd();
204 fix1 = _mm256_setzero_pd();
205 fiy1 = _mm256_setzero_pd();
206 fiz1 = _mm256_setzero_pd();
207 fix2 = _mm256_setzero_pd();
208 fiy2 = _mm256_setzero_pd();
209 fiz2 = _mm256_setzero_pd();
211 /* Reset potential sums */
212 velecsum = _mm256_setzero_pd();
213 vvdwsum = _mm256_setzero_pd();
215 /* Start inner kernel loop */
216 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
219 /* Get j neighbor index, and coordinate index */
224 j_coord_offsetA = DIM*jnrA;
225 j_coord_offsetB = DIM*jnrB;
226 j_coord_offsetC = DIM*jnrC;
227 j_coord_offsetD = DIM*jnrD;
229 /* load j atom coordinates */
230 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
231 x+j_coord_offsetC,x+j_coord_offsetD,
234 /* Calculate displacement vector */
235 dx00 = _mm256_sub_pd(ix0,jx0);
236 dy00 = _mm256_sub_pd(iy0,jy0);
237 dz00 = _mm256_sub_pd(iz0,jz0);
238 dx10 = _mm256_sub_pd(ix1,jx0);
239 dy10 = _mm256_sub_pd(iy1,jy0);
240 dz10 = _mm256_sub_pd(iz1,jz0);
241 dx20 = _mm256_sub_pd(ix2,jx0);
242 dy20 = _mm256_sub_pd(iy2,jy0);
243 dz20 = _mm256_sub_pd(iz2,jz0);
245 /* Calculate squared distance and things based on it */
246 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
247 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
248 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
250 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
251 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
252 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
254 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
255 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
256 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
258 /* Load parameters for j particles */
259 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
260 charge+jnrC+0,charge+jnrD+0);
261 vdwjidx0A = 2*vdwtype[jnrA+0];
262 vdwjidx0B = 2*vdwtype[jnrB+0];
263 vdwjidx0C = 2*vdwtype[jnrC+0];
264 vdwjidx0D = 2*vdwtype[jnrD+0];
266 fjx0 = _mm256_setzero_pd();
267 fjy0 = _mm256_setzero_pd();
268 fjz0 = _mm256_setzero_pd();
270 /**************************
271 * CALCULATE INTERACTIONS *
272 **************************/
274 if (gmx_mm256_any_lt(rsq00,rcutoff2))
277 r00 = _mm256_mul_pd(rsq00,rinv00);
279 /* Compute parameters for interactions between i and j atoms */
280 qq00 = _mm256_mul_pd(iq0,jq0);
281 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
282 vdwioffsetptr0+vdwjidx0B,
283 vdwioffsetptr0+vdwjidx0C,
284 vdwioffsetptr0+vdwjidx0D,
287 c6grid_00 = gmx_mm256_load_4real_swizzle_pd(vdwgridioffsetptr0+vdwjidx0A,
288 vdwgridioffsetptr0+vdwjidx0B,
289 vdwgridioffsetptr0+vdwjidx0C,
290 vdwgridioffsetptr0+vdwjidx0D);
292 /* EWALD ELECTROSTATICS */
294 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
295 ewrt = _mm256_mul_pd(r00,ewtabscale);
296 ewitab = _mm256_cvttpd_epi32(ewrt);
297 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
298 ewitab = _mm_slli_epi32(ewitab,2);
299 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
300 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
301 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
302 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
303 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
304 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
305 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
306 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_sub_pd(rinv00,sh_ewald),velec));
307 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
309 /* Analytical LJ-PME */
310 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
311 ewcljrsq = _mm256_mul_pd(ewclj2,rsq00);
312 ewclj6 = _mm256_mul_pd(ewclj2,_mm256_mul_pd(ewclj2,ewclj2));
313 exponent = gmx_simd_exp_d(ewcljrsq);
314 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
315 poly = _mm256_mul_pd(exponent,_mm256_add_pd(_mm256_sub_pd(one,ewcljrsq),_mm256_mul_pd(_mm256_mul_pd(ewcljrsq,ewcljrsq),one_half)));
316 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
317 vvdw6 = _mm256_mul_pd(_mm256_sub_pd(c6_00,_mm256_mul_pd(c6grid_00,_mm256_sub_pd(one,poly))),rinvsix);
318 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
319 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) ,
320 _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));
321 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
322 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);
324 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
326 /* Update potential sum for this i atom from the interaction with this j atom. */
327 velec = _mm256_and_pd(velec,cutoff_mask);
328 velecsum = _mm256_add_pd(velecsum,velec);
329 vvdw = _mm256_and_pd(vvdw,cutoff_mask);
330 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
332 fscal = _mm256_add_pd(felec,fvdw);
334 fscal = _mm256_and_pd(fscal,cutoff_mask);
336 /* Calculate temporary vectorial force */
337 tx = _mm256_mul_pd(fscal,dx00);
338 ty = _mm256_mul_pd(fscal,dy00);
339 tz = _mm256_mul_pd(fscal,dz00);
341 /* Update vectorial force */
342 fix0 = _mm256_add_pd(fix0,tx);
343 fiy0 = _mm256_add_pd(fiy0,ty);
344 fiz0 = _mm256_add_pd(fiz0,tz);
346 fjx0 = _mm256_add_pd(fjx0,tx);
347 fjy0 = _mm256_add_pd(fjy0,ty);
348 fjz0 = _mm256_add_pd(fjz0,tz);
352 /**************************
353 * CALCULATE INTERACTIONS *
354 **************************/
356 if (gmx_mm256_any_lt(rsq10,rcutoff2))
359 r10 = _mm256_mul_pd(rsq10,rinv10);
361 /* Compute parameters for interactions between i and j atoms */
362 qq10 = _mm256_mul_pd(iq1,jq0);
364 /* EWALD ELECTROSTATICS */
366 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
367 ewrt = _mm256_mul_pd(r10,ewtabscale);
368 ewitab = _mm256_cvttpd_epi32(ewrt);
369 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
370 ewitab = _mm_slli_epi32(ewitab,2);
371 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
372 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
373 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
374 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
375 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
376 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
377 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
378 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_sub_pd(rinv10,sh_ewald),velec));
379 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
381 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
383 /* Update potential sum for this i atom from the interaction with this j atom. */
384 velec = _mm256_and_pd(velec,cutoff_mask);
385 velecsum = _mm256_add_pd(velecsum,velec);
389 fscal = _mm256_and_pd(fscal,cutoff_mask);
391 /* Calculate temporary vectorial force */
392 tx = _mm256_mul_pd(fscal,dx10);
393 ty = _mm256_mul_pd(fscal,dy10);
394 tz = _mm256_mul_pd(fscal,dz10);
396 /* Update vectorial force */
397 fix1 = _mm256_add_pd(fix1,tx);
398 fiy1 = _mm256_add_pd(fiy1,ty);
399 fiz1 = _mm256_add_pd(fiz1,tz);
401 fjx0 = _mm256_add_pd(fjx0,tx);
402 fjy0 = _mm256_add_pd(fjy0,ty);
403 fjz0 = _mm256_add_pd(fjz0,tz);
407 /**************************
408 * CALCULATE INTERACTIONS *
409 **************************/
411 if (gmx_mm256_any_lt(rsq20,rcutoff2))
414 r20 = _mm256_mul_pd(rsq20,rinv20);
416 /* Compute parameters for interactions between i and j atoms */
417 qq20 = _mm256_mul_pd(iq2,jq0);
419 /* EWALD ELECTROSTATICS */
421 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
422 ewrt = _mm256_mul_pd(r20,ewtabscale);
423 ewitab = _mm256_cvttpd_epi32(ewrt);
424 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
425 ewitab = _mm_slli_epi32(ewitab,2);
426 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
427 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
428 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
429 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
430 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
431 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
432 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
433 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_sub_pd(rinv20,sh_ewald),velec));
434 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
436 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
438 /* Update potential sum for this i atom from the interaction with this j atom. */
439 velec = _mm256_and_pd(velec,cutoff_mask);
440 velecsum = _mm256_add_pd(velecsum,velec);
444 fscal = _mm256_and_pd(fscal,cutoff_mask);
446 /* Calculate temporary vectorial force */
447 tx = _mm256_mul_pd(fscal,dx20);
448 ty = _mm256_mul_pd(fscal,dy20);
449 tz = _mm256_mul_pd(fscal,dz20);
451 /* Update vectorial force */
452 fix2 = _mm256_add_pd(fix2,tx);
453 fiy2 = _mm256_add_pd(fiy2,ty);
454 fiz2 = _mm256_add_pd(fiz2,tz);
456 fjx0 = _mm256_add_pd(fjx0,tx);
457 fjy0 = _mm256_add_pd(fjy0,ty);
458 fjz0 = _mm256_add_pd(fjz0,tz);
462 fjptrA = f+j_coord_offsetA;
463 fjptrB = f+j_coord_offsetB;
464 fjptrC = f+j_coord_offsetC;
465 fjptrD = f+j_coord_offsetD;
467 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
469 /* Inner loop uses 177 flops */
475 /* Get j neighbor index, and coordinate index */
476 jnrlistA = jjnr[jidx];
477 jnrlistB = jjnr[jidx+1];
478 jnrlistC = jjnr[jidx+2];
479 jnrlistD = jjnr[jidx+3];
480 /* Sign of each element will be negative for non-real atoms.
481 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
482 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
484 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
486 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
487 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
488 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
490 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
491 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
492 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
493 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
494 j_coord_offsetA = DIM*jnrA;
495 j_coord_offsetB = DIM*jnrB;
496 j_coord_offsetC = DIM*jnrC;
497 j_coord_offsetD = DIM*jnrD;
499 /* load j atom coordinates */
500 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
501 x+j_coord_offsetC,x+j_coord_offsetD,
504 /* Calculate displacement vector */
505 dx00 = _mm256_sub_pd(ix0,jx0);
506 dy00 = _mm256_sub_pd(iy0,jy0);
507 dz00 = _mm256_sub_pd(iz0,jz0);
508 dx10 = _mm256_sub_pd(ix1,jx0);
509 dy10 = _mm256_sub_pd(iy1,jy0);
510 dz10 = _mm256_sub_pd(iz1,jz0);
511 dx20 = _mm256_sub_pd(ix2,jx0);
512 dy20 = _mm256_sub_pd(iy2,jy0);
513 dz20 = _mm256_sub_pd(iz2,jz0);
515 /* Calculate squared distance and things based on it */
516 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
517 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
518 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
520 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
521 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
522 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
524 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
525 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
526 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
528 /* Load parameters for j particles */
529 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
530 charge+jnrC+0,charge+jnrD+0);
531 vdwjidx0A = 2*vdwtype[jnrA+0];
532 vdwjidx0B = 2*vdwtype[jnrB+0];
533 vdwjidx0C = 2*vdwtype[jnrC+0];
534 vdwjidx0D = 2*vdwtype[jnrD+0];
536 fjx0 = _mm256_setzero_pd();
537 fjy0 = _mm256_setzero_pd();
538 fjz0 = _mm256_setzero_pd();
540 /**************************
541 * CALCULATE INTERACTIONS *
542 **************************/
544 if (gmx_mm256_any_lt(rsq00,rcutoff2))
547 r00 = _mm256_mul_pd(rsq00,rinv00);
548 r00 = _mm256_andnot_pd(dummy_mask,r00);
550 /* Compute parameters for interactions between i and j atoms */
551 qq00 = _mm256_mul_pd(iq0,jq0);
552 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
553 vdwioffsetptr0+vdwjidx0B,
554 vdwioffsetptr0+vdwjidx0C,
555 vdwioffsetptr0+vdwjidx0D,
558 c6grid_00 = gmx_mm256_load_4real_swizzle_pd(vdwgridioffsetptr0+vdwjidx0A,
559 vdwgridioffsetptr0+vdwjidx0B,
560 vdwgridioffsetptr0+vdwjidx0C,
561 vdwgridioffsetptr0+vdwjidx0D);
563 /* EWALD ELECTROSTATICS */
565 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
566 ewrt = _mm256_mul_pd(r00,ewtabscale);
567 ewitab = _mm256_cvttpd_epi32(ewrt);
568 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
569 ewitab = _mm_slli_epi32(ewitab,2);
570 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
571 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
572 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
573 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
574 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
575 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
576 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
577 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_sub_pd(rinv00,sh_ewald),velec));
578 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
580 /* Analytical LJ-PME */
581 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
582 ewcljrsq = _mm256_mul_pd(ewclj2,rsq00);
583 ewclj6 = _mm256_mul_pd(ewclj2,_mm256_mul_pd(ewclj2,ewclj2));
584 exponent = gmx_simd_exp_d(ewcljrsq);
585 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
586 poly = _mm256_mul_pd(exponent,_mm256_add_pd(_mm256_sub_pd(one,ewcljrsq),_mm256_mul_pd(_mm256_mul_pd(ewcljrsq,ewcljrsq),one_half)));
587 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
588 vvdw6 = _mm256_mul_pd(_mm256_sub_pd(c6_00,_mm256_mul_pd(c6grid_00,_mm256_sub_pd(one,poly))),rinvsix);
589 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
590 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) ,
591 _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));
592 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
593 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);
595 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
597 /* Update potential sum for this i atom from the interaction with this j atom. */
598 velec = _mm256_and_pd(velec,cutoff_mask);
599 velec = _mm256_andnot_pd(dummy_mask,velec);
600 velecsum = _mm256_add_pd(velecsum,velec);
601 vvdw = _mm256_and_pd(vvdw,cutoff_mask);
602 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
603 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
605 fscal = _mm256_add_pd(felec,fvdw);
607 fscal = _mm256_and_pd(fscal,cutoff_mask);
609 fscal = _mm256_andnot_pd(dummy_mask,fscal);
611 /* Calculate temporary vectorial force */
612 tx = _mm256_mul_pd(fscal,dx00);
613 ty = _mm256_mul_pd(fscal,dy00);
614 tz = _mm256_mul_pd(fscal,dz00);
616 /* Update vectorial force */
617 fix0 = _mm256_add_pd(fix0,tx);
618 fiy0 = _mm256_add_pd(fiy0,ty);
619 fiz0 = _mm256_add_pd(fiz0,tz);
621 fjx0 = _mm256_add_pd(fjx0,tx);
622 fjy0 = _mm256_add_pd(fjy0,ty);
623 fjz0 = _mm256_add_pd(fjz0,tz);
627 /**************************
628 * CALCULATE INTERACTIONS *
629 **************************/
631 if (gmx_mm256_any_lt(rsq10,rcutoff2))
634 r10 = _mm256_mul_pd(rsq10,rinv10);
635 r10 = _mm256_andnot_pd(dummy_mask,r10);
637 /* Compute parameters for interactions between i and j atoms */
638 qq10 = _mm256_mul_pd(iq1,jq0);
640 /* EWALD ELECTROSTATICS */
642 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
643 ewrt = _mm256_mul_pd(r10,ewtabscale);
644 ewitab = _mm256_cvttpd_epi32(ewrt);
645 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
646 ewitab = _mm_slli_epi32(ewitab,2);
647 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
648 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
649 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
650 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
651 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
652 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
653 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
654 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_sub_pd(rinv10,sh_ewald),velec));
655 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
657 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
659 /* Update potential sum for this i atom from the interaction with this j atom. */
660 velec = _mm256_and_pd(velec,cutoff_mask);
661 velec = _mm256_andnot_pd(dummy_mask,velec);
662 velecsum = _mm256_add_pd(velecsum,velec);
666 fscal = _mm256_and_pd(fscal,cutoff_mask);
668 fscal = _mm256_andnot_pd(dummy_mask,fscal);
670 /* Calculate temporary vectorial force */
671 tx = _mm256_mul_pd(fscal,dx10);
672 ty = _mm256_mul_pd(fscal,dy10);
673 tz = _mm256_mul_pd(fscal,dz10);
675 /* Update vectorial force */
676 fix1 = _mm256_add_pd(fix1,tx);
677 fiy1 = _mm256_add_pd(fiy1,ty);
678 fiz1 = _mm256_add_pd(fiz1,tz);
680 fjx0 = _mm256_add_pd(fjx0,tx);
681 fjy0 = _mm256_add_pd(fjy0,ty);
682 fjz0 = _mm256_add_pd(fjz0,tz);
686 /**************************
687 * CALCULATE INTERACTIONS *
688 **************************/
690 if (gmx_mm256_any_lt(rsq20,rcutoff2))
693 r20 = _mm256_mul_pd(rsq20,rinv20);
694 r20 = _mm256_andnot_pd(dummy_mask,r20);
696 /* Compute parameters for interactions between i and j atoms */
697 qq20 = _mm256_mul_pd(iq2,jq0);
699 /* EWALD ELECTROSTATICS */
701 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
702 ewrt = _mm256_mul_pd(r20,ewtabscale);
703 ewitab = _mm256_cvttpd_epi32(ewrt);
704 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
705 ewitab = _mm_slli_epi32(ewitab,2);
706 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
707 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
708 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
709 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
710 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
711 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
712 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
713 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_sub_pd(rinv20,sh_ewald),velec));
714 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
716 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
718 /* Update potential sum for this i atom from the interaction with this j atom. */
719 velec = _mm256_and_pd(velec,cutoff_mask);
720 velec = _mm256_andnot_pd(dummy_mask,velec);
721 velecsum = _mm256_add_pd(velecsum,velec);
725 fscal = _mm256_and_pd(fscal,cutoff_mask);
727 fscal = _mm256_andnot_pd(dummy_mask,fscal);
729 /* Calculate temporary vectorial force */
730 tx = _mm256_mul_pd(fscal,dx20);
731 ty = _mm256_mul_pd(fscal,dy20);
732 tz = _mm256_mul_pd(fscal,dz20);
734 /* Update vectorial force */
735 fix2 = _mm256_add_pd(fix2,tx);
736 fiy2 = _mm256_add_pd(fiy2,ty);
737 fiz2 = _mm256_add_pd(fiz2,tz);
739 fjx0 = _mm256_add_pd(fjx0,tx);
740 fjy0 = _mm256_add_pd(fjy0,ty);
741 fjz0 = _mm256_add_pd(fjz0,tz);
745 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
746 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
747 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
748 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
750 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
752 /* Inner loop uses 180 flops */
755 /* End of innermost loop */
757 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
758 f+i_coord_offset,fshift+i_shift_offset);
761 /* Update potential energies */
762 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
763 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
765 /* Increment number of inner iterations */
766 inneriter += j_index_end - j_index_start;
768 /* Outer loop uses 20 flops */
771 /* Increment number of outer iterations */
774 /* Update outer/inner flops */
776 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*180);
779 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_F_avx_256_double
780 * Electrostatics interaction: Ewald
781 * VdW interaction: LJEwald
782 * Geometry: Water3-Particle
783 * Calculate force/pot: Force
786 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_F_avx_256_double
787 (t_nblist * gmx_restrict nlist,
788 rvec * gmx_restrict xx,
789 rvec * gmx_restrict ff,
790 t_forcerec * gmx_restrict fr,
791 t_mdatoms * gmx_restrict mdatoms,
792 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
793 t_nrnb * gmx_restrict nrnb)
795 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
796 * just 0 for non-waters.
797 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
798 * jnr indices corresponding to data put in the four positions in the SIMD register.
800 int i_shift_offset,i_coord_offset,outeriter,inneriter;
801 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
802 int jnrA,jnrB,jnrC,jnrD;
803 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
804 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
805 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
806 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
808 real *shiftvec,*fshift,*x,*f;
809 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
811 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
812 real * vdwioffsetptr0;
813 real * vdwgridioffsetptr0;
814 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
815 real * vdwioffsetptr1;
816 real * vdwgridioffsetptr1;
817 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
818 real * vdwioffsetptr2;
819 real * vdwgridioffsetptr2;
820 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
821 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
822 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
823 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
824 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
825 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
826 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
829 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
832 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
833 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
838 __m256d ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
839 __m256d one_half = _mm256_set1_pd(0.5);
840 __m256d minus_one = _mm256_set1_pd(-1.0);
842 __m256d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
843 __m256d beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
845 __m256d dummy_mask,cutoff_mask;
846 __m128 tmpmask0,tmpmask1;
847 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
848 __m256d one = _mm256_set1_pd(1.0);
849 __m256d two = _mm256_set1_pd(2.0);
855 jindex = nlist->jindex;
857 shiftidx = nlist->shift;
859 shiftvec = fr->shift_vec[0];
860 fshift = fr->fshift[0];
861 facel = _mm256_set1_pd(fr->epsfac);
862 charge = mdatoms->chargeA;
863 nvdwtype = fr->ntype;
865 vdwtype = mdatoms->typeA;
866 vdwgridparam = fr->ljpme_c6grid;
867 sh_lj_ewald = _mm256_set1_pd(fr->ic->sh_lj_ewald);
868 ewclj = _mm256_set1_pd(fr->ewaldcoeff_lj);
869 ewclj2 = _mm256_mul_pd(minus_one,_mm256_mul_pd(ewclj,ewclj));
871 sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
872 beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
873 beta2 = _mm256_mul_pd(beta,beta);
874 beta3 = _mm256_mul_pd(beta,beta2);
876 ewtab = fr->ic->tabq_coul_F;
877 ewtabscale = _mm256_set1_pd(fr->ic->tabq_scale);
878 ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
880 /* Setup water-specific parameters */
881 inr = nlist->iinr[0];
882 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
883 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
884 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
885 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
886 vdwgridioffsetptr0 = vdwgridparam+2*nvdwtype*vdwtype[inr+0];
888 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
889 rcutoff_scalar = fr->rcoulomb;
890 rcutoff = _mm256_set1_pd(rcutoff_scalar);
891 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
893 sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
894 rvdw = _mm256_set1_pd(fr->rvdw);
896 /* Avoid stupid compiler warnings */
897 jnrA = jnrB = jnrC = jnrD = 0;
906 for(iidx=0;iidx<4*DIM;iidx++)
911 /* Start outer loop over neighborlists */
912 for(iidx=0; iidx<nri; iidx++)
914 /* Load shift vector for this list */
915 i_shift_offset = DIM*shiftidx[iidx];
917 /* Load limits for loop over neighbors */
918 j_index_start = jindex[iidx];
919 j_index_end = jindex[iidx+1];
921 /* Get outer coordinate index */
923 i_coord_offset = DIM*inr;
925 /* Load i particle coords and add shift vector */
926 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
927 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
929 fix0 = _mm256_setzero_pd();
930 fiy0 = _mm256_setzero_pd();
931 fiz0 = _mm256_setzero_pd();
932 fix1 = _mm256_setzero_pd();
933 fiy1 = _mm256_setzero_pd();
934 fiz1 = _mm256_setzero_pd();
935 fix2 = _mm256_setzero_pd();
936 fiy2 = _mm256_setzero_pd();
937 fiz2 = _mm256_setzero_pd();
939 /* Start inner kernel loop */
940 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
943 /* Get j neighbor index, and coordinate index */
948 j_coord_offsetA = DIM*jnrA;
949 j_coord_offsetB = DIM*jnrB;
950 j_coord_offsetC = DIM*jnrC;
951 j_coord_offsetD = DIM*jnrD;
953 /* load j atom coordinates */
954 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
955 x+j_coord_offsetC,x+j_coord_offsetD,
958 /* Calculate displacement vector */
959 dx00 = _mm256_sub_pd(ix0,jx0);
960 dy00 = _mm256_sub_pd(iy0,jy0);
961 dz00 = _mm256_sub_pd(iz0,jz0);
962 dx10 = _mm256_sub_pd(ix1,jx0);
963 dy10 = _mm256_sub_pd(iy1,jy0);
964 dz10 = _mm256_sub_pd(iz1,jz0);
965 dx20 = _mm256_sub_pd(ix2,jx0);
966 dy20 = _mm256_sub_pd(iy2,jy0);
967 dz20 = _mm256_sub_pd(iz2,jz0);
969 /* Calculate squared distance and things based on it */
970 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
971 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
972 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
974 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
975 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
976 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
978 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
979 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
980 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
982 /* Load parameters for j particles */
983 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
984 charge+jnrC+0,charge+jnrD+0);
985 vdwjidx0A = 2*vdwtype[jnrA+0];
986 vdwjidx0B = 2*vdwtype[jnrB+0];
987 vdwjidx0C = 2*vdwtype[jnrC+0];
988 vdwjidx0D = 2*vdwtype[jnrD+0];
990 fjx0 = _mm256_setzero_pd();
991 fjy0 = _mm256_setzero_pd();
992 fjz0 = _mm256_setzero_pd();
994 /**************************
995 * CALCULATE INTERACTIONS *
996 **************************/
998 if (gmx_mm256_any_lt(rsq00,rcutoff2))
1001 r00 = _mm256_mul_pd(rsq00,rinv00);
1003 /* Compute parameters for interactions between i and j atoms */
1004 qq00 = _mm256_mul_pd(iq0,jq0);
1005 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
1006 vdwioffsetptr0+vdwjidx0B,
1007 vdwioffsetptr0+vdwjidx0C,
1008 vdwioffsetptr0+vdwjidx0D,
1011 c6grid_00 = gmx_mm256_load_4real_swizzle_pd(vdwgridioffsetptr0+vdwjidx0A,
1012 vdwgridioffsetptr0+vdwjidx0B,
1013 vdwgridioffsetptr0+vdwjidx0C,
1014 vdwgridioffsetptr0+vdwjidx0D);
1016 /* EWALD ELECTROSTATICS */
1018 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1019 ewrt = _mm256_mul_pd(r00,ewtabscale);
1020 ewitab = _mm256_cvttpd_epi32(ewrt);
1021 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1022 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1023 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1025 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1026 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
1028 /* Analytical LJ-PME */
1029 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1030 ewcljrsq = _mm256_mul_pd(ewclj2,rsq00);
1031 ewclj6 = _mm256_mul_pd(ewclj2,_mm256_mul_pd(ewclj2,ewclj2));
1032 exponent = gmx_simd_exp_d(ewcljrsq);
1033 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1034 poly = _mm256_mul_pd(exponent,_mm256_add_pd(_mm256_sub_pd(one,ewcljrsq),_mm256_mul_pd(_mm256_mul_pd(ewcljrsq,ewcljrsq),one_half)));
1035 /* f6A = 6 * C6grid * (1 - poly) */
1036 f6A = _mm256_mul_pd(c6grid_00,_mm256_sub_pd(one,poly));
1037 /* f6B = C6grid * exponent * beta^6 */
1038 f6B = _mm256_mul_pd(_mm256_mul_pd(c6grid_00,one_sixth),_mm256_mul_pd(exponent,ewclj6));
1039 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1040 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);
1042 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
1044 fscal = _mm256_add_pd(felec,fvdw);
1046 fscal = _mm256_and_pd(fscal,cutoff_mask);
1048 /* Calculate temporary vectorial force */
1049 tx = _mm256_mul_pd(fscal,dx00);
1050 ty = _mm256_mul_pd(fscal,dy00);
1051 tz = _mm256_mul_pd(fscal,dz00);
1053 /* Update vectorial force */
1054 fix0 = _mm256_add_pd(fix0,tx);
1055 fiy0 = _mm256_add_pd(fiy0,ty);
1056 fiz0 = _mm256_add_pd(fiz0,tz);
1058 fjx0 = _mm256_add_pd(fjx0,tx);
1059 fjy0 = _mm256_add_pd(fjy0,ty);
1060 fjz0 = _mm256_add_pd(fjz0,tz);
1064 /**************************
1065 * CALCULATE INTERACTIONS *
1066 **************************/
1068 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1071 r10 = _mm256_mul_pd(rsq10,rinv10);
1073 /* Compute parameters for interactions between i and j atoms */
1074 qq10 = _mm256_mul_pd(iq1,jq0);
1076 /* EWALD ELECTROSTATICS */
1078 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1079 ewrt = _mm256_mul_pd(r10,ewtabscale);
1080 ewitab = _mm256_cvttpd_epi32(ewrt);
1081 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1082 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1083 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1085 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1086 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
1088 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
1092 fscal = _mm256_and_pd(fscal,cutoff_mask);
1094 /* Calculate temporary vectorial force */
1095 tx = _mm256_mul_pd(fscal,dx10);
1096 ty = _mm256_mul_pd(fscal,dy10);
1097 tz = _mm256_mul_pd(fscal,dz10);
1099 /* Update vectorial force */
1100 fix1 = _mm256_add_pd(fix1,tx);
1101 fiy1 = _mm256_add_pd(fiy1,ty);
1102 fiz1 = _mm256_add_pd(fiz1,tz);
1104 fjx0 = _mm256_add_pd(fjx0,tx);
1105 fjy0 = _mm256_add_pd(fjy0,ty);
1106 fjz0 = _mm256_add_pd(fjz0,tz);
1110 /**************************
1111 * CALCULATE INTERACTIONS *
1112 **************************/
1114 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1117 r20 = _mm256_mul_pd(rsq20,rinv20);
1119 /* Compute parameters for interactions between i and j atoms */
1120 qq20 = _mm256_mul_pd(iq2,jq0);
1122 /* EWALD ELECTROSTATICS */
1124 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1125 ewrt = _mm256_mul_pd(r20,ewtabscale);
1126 ewitab = _mm256_cvttpd_epi32(ewrt);
1127 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1128 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1129 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1131 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1132 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
1134 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
1138 fscal = _mm256_and_pd(fscal,cutoff_mask);
1140 /* Calculate temporary vectorial force */
1141 tx = _mm256_mul_pd(fscal,dx20);
1142 ty = _mm256_mul_pd(fscal,dy20);
1143 tz = _mm256_mul_pd(fscal,dz20);
1145 /* Update vectorial force */
1146 fix2 = _mm256_add_pd(fix2,tx);
1147 fiy2 = _mm256_add_pd(fiy2,ty);
1148 fiz2 = _mm256_add_pd(fiz2,tz);
1150 fjx0 = _mm256_add_pd(fjx0,tx);
1151 fjy0 = _mm256_add_pd(fjy0,ty);
1152 fjz0 = _mm256_add_pd(fjz0,tz);
1156 fjptrA = f+j_coord_offsetA;
1157 fjptrB = f+j_coord_offsetB;
1158 fjptrC = f+j_coord_offsetC;
1159 fjptrD = f+j_coord_offsetD;
1161 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1163 /* Inner loop uses 143 flops */
1166 if(jidx<j_index_end)
1169 /* Get j neighbor index, and coordinate index */
1170 jnrlistA = jjnr[jidx];
1171 jnrlistB = jjnr[jidx+1];
1172 jnrlistC = jjnr[jidx+2];
1173 jnrlistD = jjnr[jidx+3];
1174 /* Sign of each element will be negative for non-real atoms.
1175 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1176 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1178 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1180 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1181 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1182 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1184 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1185 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1186 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1187 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1188 j_coord_offsetA = DIM*jnrA;
1189 j_coord_offsetB = DIM*jnrB;
1190 j_coord_offsetC = DIM*jnrC;
1191 j_coord_offsetD = DIM*jnrD;
1193 /* load j atom coordinates */
1194 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1195 x+j_coord_offsetC,x+j_coord_offsetD,
1198 /* Calculate displacement vector */
1199 dx00 = _mm256_sub_pd(ix0,jx0);
1200 dy00 = _mm256_sub_pd(iy0,jy0);
1201 dz00 = _mm256_sub_pd(iz0,jz0);
1202 dx10 = _mm256_sub_pd(ix1,jx0);
1203 dy10 = _mm256_sub_pd(iy1,jy0);
1204 dz10 = _mm256_sub_pd(iz1,jz0);
1205 dx20 = _mm256_sub_pd(ix2,jx0);
1206 dy20 = _mm256_sub_pd(iy2,jy0);
1207 dz20 = _mm256_sub_pd(iz2,jz0);
1209 /* Calculate squared distance and things based on it */
1210 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1211 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1212 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1214 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1215 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1216 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1218 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
1219 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
1220 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
1222 /* Load parameters for j particles */
1223 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
1224 charge+jnrC+0,charge+jnrD+0);
1225 vdwjidx0A = 2*vdwtype[jnrA+0];
1226 vdwjidx0B = 2*vdwtype[jnrB+0];
1227 vdwjidx0C = 2*vdwtype[jnrC+0];
1228 vdwjidx0D = 2*vdwtype[jnrD+0];
1230 fjx0 = _mm256_setzero_pd();
1231 fjy0 = _mm256_setzero_pd();
1232 fjz0 = _mm256_setzero_pd();
1234 /**************************
1235 * CALCULATE INTERACTIONS *
1236 **************************/
1238 if (gmx_mm256_any_lt(rsq00,rcutoff2))
1241 r00 = _mm256_mul_pd(rsq00,rinv00);
1242 r00 = _mm256_andnot_pd(dummy_mask,r00);
1244 /* Compute parameters for interactions between i and j atoms */
1245 qq00 = _mm256_mul_pd(iq0,jq0);
1246 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
1247 vdwioffsetptr0+vdwjidx0B,
1248 vdwioffsetptr0+vdwjidx0C,
1249 vdwioffsetptr0+vdwjidx0D,
1252 c6grid_00 = gmx_mm256_load_4real_swizzle_pd(vdwgridioffsetptr0+vdwjidx0A,
1253 vdwgridioffsetptr0+vdwjidx0B,
1254 vdwgridioffsetptr0+vdwjidx0C,
1255 vdwgridioffsetptr0+vdwjidx0D);
1257 /* EWALD ELECTROSTATICS */
1259 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1260 ewrt = _mm256_mul_pd(r00,ewtabscale);
1261 ewitab = _mm256_cvttpd_epi32(ewrt);
1262 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1263 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1264 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1266 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1267 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
1269 /* Analytical LJ-PME */
1270 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1271 ewcljrsq = _mm256_mul_pd(ewclj2,rsq00);
1272 ewclj6 = _mm256_mul_pd(ewclj2,_mm256_mul_pd(ewclj2,ewclj2));
1273 exponent = gmx_simd_exp_d(ewcljrsq);
1274 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1275 poly = _mm256_mul_pd(exponent,_mm256_add_pd(_mm256_sub_pd(one,ewcljrsq),_mm256_mul_pd(_mm256_mul_pd(ewcljrsq,ewcljrsq),one_half)));
1276 /* f6A = 6 * C6grid * (1 - poly) */
1277 f6A = _mm256_mul_pd(c6grid_00,_mm256_sub_pd(one,poly));
1278 /* f6B = C6grid * exponent * beta^6 */
1279 f6B = _mm256_mul_pd(_mm256_mul_pd(c6grid_00,one_sixth),_mm256_mul_pd(exponent,ewclj6));
1280 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1281 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);
1283 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
1285 fscal = _mm256_add_pd(felec,fvdw);
1287 fscal = _mm256_and_pd(fscal,cutoff_mask);
1289 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1291 /* Calculate temporary vectorial force */
1292 tx = _mm256_mul_pd(fscal,dx00);
1293 ty = _mm256_mul_pd(fscal,dy00);
1294 tz = _mm256_mul_pd(fscal,dz00);
1296 /* Update vectorial force */
1297 fix0 = _mm256_add_pd(fix0,tx);
1298 fiy0 = _mm256_add_pd(fiy0,ty);
1299 fiz0 = _mm256_add_pd(fiz0,tz);
1301 fjx0 = _mm256_add_pd(fjx0,tx);
1302 fjy0 = _mm256_add_pd(fjy0,ty);
1303 fjz0 = _mm256_add_pd(fjz0,tz);
1307 /**************************
1308 * CALCULATE INTERACTIONS *
1309 **************************/
1311 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1314 r10 = _mm256_mul_pd(rsq10,rinv10);
1315 r10 = _mm256_andnot_pd(dummy_mask,r10);
1317 /* Compute parameters for interactions between i and j atoms */
1318 qq10 = _mm256_mul_pd(iq1,jq0);
1320 /* EWALD ELECTROSTATICS */
1322 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1323 ewrt = _mm256_mul_pd(r10,ewtabscale);
1324 ewitab = _mm256_cvttpd_epi32(ewrt);
1325 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1326 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1327 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1329 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1330 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
1332 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
1336 fscal = _mm256_and_pd(fscal,cutoff_mask);
1338 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1340 /* Calculate temporary vectorial force */
1341 tx = _mm256_mul_pd(fscal,dx10);
1342 ty = _mm256_mul_pd(fscal,dy10);
1343 tz = _mm256_mul_pd(fscal,dz10);
1345 /* Update vectorial force */
1346 fix1 = _mm256_add_pd(fix1,tx);
1347 fiy1 = _mm256_add_pd(fiy1,ty);
1348 fiz1 = _mm256_add_pd(fiz1,tz);
1350 fjx0 = _mm256_add_pd(fjx0,tx);
1351 fjy0 = _mm256_add_pd(fjy0,ty);
1352 fjz0 = _mm256_add_pd(fjz0,tz);
1356 /**************************
1357 * CALCULATE INTERACTIONS *
1358 **************************/
1360 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1363 r20 = _mm256_mul_pd(rsq20,rinv20);
1364 r20 = _mm256_andnot_pd(dummy_mask,r20);
1366 /* Compute parameters for interactions between i and j atoms */
1367 qq20 = _mm256_mul_pd(iq2,jq0);
1369 /* EWALD ELECTROSTATICS */
1371 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1372 ewrt = _mm256_mul_pd(r20,ewtabscale);
1373 ewitab = _mm256_cvttpd_epi32(ewrt);
1374 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1375 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1376 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1378 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1379 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
1381 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
1385 fscal = _mm256_and_pd(fscal,cutoff_mask);
1387 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1389 /* Calculate temporary vectorial force */
1390 tx = _mm256_mul_pd(fscal,dx20);
1391 ty = _mm256_mul_pd(fscal,dy20);
1392 tz = _mm256_mul_pd(fscal,dz20);
1394 /* Update vectorial force */
1395 fix2 = _mm256_add_pd(fix2,tx);
1396 fiy2 = _mm256_add_pd(fiy2,ty);
1397 fiz2 = _mm256_add_pd(fiz2,tz);
1399 fjx0 = _mm256_add_pd(fjx0,tx);
1400 fjy0 = _mm256_add_pd(fjy0,ty);
1401 fjz0 = _mm256_add_pd(fjz0,tz);
1405 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1406 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1407 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1408 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1410 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1412 /* Inner loop uses 146 flops */
1415 /* End of innermost loop */
1417 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1418 f+i_coord_offset,fshift+i_shift_offset);
1420 /* Increment number of inner iterations */
1421 inneriter += j_index_end - j_index_start;
1423 /* Outer loop uses 18 flops */
1426 /* Increment number of outer iterations */
1429 /* Update outer/inner flops */
1431 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*146);