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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 "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_avx_256_double.h"
48 #include "kernelutil_x86_avx_256_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJSh_GeomW4P1_VF_avx_256_double
52 * Electrostatics interaction: Ewald
53 * VdW interaction: LennardJones
54 * Geometry: Water4-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEwSh_VdwLJSh_GeomW4P1_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 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
86 real * vdwioffsetptr1;
87 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 real * vdwioffsetptr2;
89 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
90 real * vdwioffsetptr3;
91 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
92 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
93 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
94 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
95 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
96 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
97 __m256d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
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);
107 __m256d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
108 __m256d beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
110 __m256d dummy_mask,cutoff_mask;
111 __m128 tmpmask0,tmpmask1;
112 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
113 __m256d one = _mm256_set1_pd(1.0);
114 __m256d two = _mm256_set1_pd(2.0);
120 jindex = nlist->jindex;
122 shiftidx = nlist->shift;
124 shiftvec = fr->shift_vec[0];
125 fshift = fr->fshift[0];
126 facel = _mm256_set1_pd(fr->epsfac);
127 charge = mdatoms->chargeA;
128 nvdwtype = fr->ntype;
130 vdwtype = mdatoms->typeA;
132 sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
133 beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
134 beta2 = _mm256_mul_pd(beta,beta);
135 beta3 = _mm256_mul_pd(beta,beta2);
137 ewtab = fr->ic->tabq_coul_FDV0;
138 ewtabscale = _mm256_set1_pd(fr->ic->tabq_scale);
139 ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
141 /* Setup water-specific parameters */
142 inr = nlist->iinr[0];
143 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
144 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
145 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
146 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
148 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
149 rcutoff_scalar = fr->rcoulomb;
150 rcutoff = _mm256_set1_pd(rcutoff_scalar);
151 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
153 sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
154 rvdw = _mm256_set1_pd(fr->rvdw);
156 /* Avoid stupid compiler warnings */
157 jnrA = jnrB = jnrC = jnrD = 0;
166 for(iidx=0;iidx<4*DIM;iidx++)
171 /* Start outer loop over neighborlists */
172 for(iidx=0; iidx<nri; iidx++)
174 /* Load shift vector for this list */
175 i_shift_offset = DIM*shiftidx[iidx];
177 /* Load limits for loop over neighbors */
178 j_index_start = jindex[iidx];
179 j_index_end = jindex[iidx+1];
181 /* Get outer coordinate index */
183 i_coord_offset = DIM*inr;
185 /* Load i particle coords and add shift vector */
186 gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
187 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
189 fix0 = _mm256_setzero_pd();
190 fiy0 = _mm256_setzero_pd();
191 fiz0 = _mm256_setzero_pd();
192 fix1 = _mm256_setzero_pd();
193 fiy1 = _mm256_setzero_pd();
194 fiz1 = _mm256_setzero_pd();
195 fix2 = _mm256_setzero_pd();
196 fiy2 = _mm256_setzero_pd();
197 fiz2 = _mm256_setzero_pd();
198 fix3 = _mm256_setzero_pd();
199 fiy3 = _mm256_setzero_pd();
200 fiz3 = _mm256_setzero_pd();
202 /* Reset potential sums */
203 velecsum = _mm256_setzero_pd();
204 vvdwsum = _mm256_setzero_pd();
206 /* Start inner kernel loop */
207 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
210 /* Get j neighbor index, and coordinate index */
215 j_coord_offsetA = DIM*jnrA;
216 j_coord_offsetB = DIM*jnrB;
217 j_coord_offsetC = DIM*jnrC;
218 j_coord_offsetD = DIM*jnrD;
220 /* load j atom coordinates */
221 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
222 x+j_coord_offsetC,x+j_coord_offsetD,
225 /* Calculate displacement vector */
226 dx00 = _mm256_sub_pd(ix0,jx0);
227 dy00 = _mm256_sub_pd(iy0,jy0);
228 dz00 = _mm256_sub_pd(iz0,jz0);
229 dx10 = _mm256_sub_pd(ix1,jx0);
230 dy10 = _mm256_sub_pd(iy1,jy0);
231 dz10 = _mm256_sub_pd(iz1,jz0);
232 dx20 = _mm256_sub_pd(ix2,jx0);
233 dy20 = _mm256_sub_pd(iy2,jy0);
234 dz20 = _mm256_sub_pd(iz2,jz0);
235 dx30 = _mm256_sub_pd(ix3,jx0);
236 dy30 = _mm256_sub_pd(iy3,jy0);
237 dz30 = _mm256_sub_pd(iz3,jz0);
239 /* Calculate squared distance and things based on it */
240 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
241 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
242 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
243 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
245 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
246 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
247 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
249 rinvsq00 = gmx_mm256_inv_pd(rsq00);
250 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
251 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
252 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
254 /* Load parameters for j particles */
255 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
256 charge+jnrC+0,charge+jnrD+0);
257 vdwjidx0A = 2*vdwtype[jnrA+0];
258 vdwjidx0B = 2*vdwtype[jnrB+0];
259 vdwjidx0C = 2*vdwtype[jnrC+0];
260 vdwjidx0D = 2*vdwtype[jnrD+0];
262 fjx0 = _mm256_setzero_pd();
263 fjy0 = _mm256_setzero_pd();
264 fjz0 = _mm256_setzero_pd();
266 /**************************
267 * CALCULATE INTERACTIONS *
268 **************************/
270 if (gmx_mm256_any_lt(rsq00,rcutoff2))
273 /* Compute parameters for interactions between i and j atoms */
274 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
275 vdwioffsetptr0+vdwjidx0B,
276 vdwioffsetptr0+vdwjidx0C,
277 vdwioffsetptr0+vdwjidx0D,
280 /* LENNARD-JONES DISPERSION/REPULSION */
282 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
283 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
284 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
285 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) ,
286 _mm256_mul_pd( _mm256_sub_pd(vvdw6,_mm256_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
287 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
289 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
291 /* Update potential sum for this i atom from the interaction with this j atom. */
292 vvdw = _mm256_and_pd(vvdw,cutoff_mask);
293 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
297 fscal = _mm256_and_pd(fscal,cutoff_mask);
299 /* Calculate temporary vectorial force */
300 tx = _mm256_mul_pd(fscal,dx00);
301 ty = _mm256_mul_pd(fscal,dy00);
302 tz = _mm256_mul_pd(fscal,dz00);
304 /* Update vectorial force */
305 fix0 = _mm256_add_pd(fix0,tx);
306 fiy0 = _mm256_add_pd(fiy0,ty);
307 fiz0 = _mm256_add_pd(fiz0,tz);
309 fjx0 = _mm256_add_pd(fjx0,tx);
310 fjy0 = _mm256_add_pd(fjy0,ty);
311 fjz0 = _mm256_add_pd(fjz0,tz);
315 /**************************
316 * CALCULATE INTERACTIONS *
317 **************************/
319 if (gmx_mm256_any_lt(rsq10,rcutoff2))
322 r10 = _mm256_mul_pd(rsq10,rinv10);
324 /* Compute parameters for interactions between i and j atoms */
325 qq10 = _mm256_mul_pd(iq1,jq0);
327 /* EWALD ELECTROSTATICS */
329 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
330 ewrt = _mm256_mul_pd(r10,ewtabscale);
331 ewitab = _mm256_cvttpd_epi32(ewrt);
332 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
333 ewitab = _mm_slli_epi32(ewitab,2);
334 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
335 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
336 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
337 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
338 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
339 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
340 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
341 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_sub_pd(rinv10,sh_ewald),velec));
342 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
344 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
346 /* Update potential sum for this i atom from the interaction with this j atom. */
347 velec = _mm256_and_pd(velec,cutoff_mask);
348 velecsum = _mm256_add_pd(velecsum,velec);
352 fscal = _mm256_and_pd(fscal,cutoff_mask);
354 /* Calculate temporary vectorial force */
355 tx = _mm256_mul_pd(fscal,dx10);
356 ty = _mm256_mul_pd(fscal,dy10);
357 tz = _mm256_mul_pd(fscal,dz10);
359 /* Update vectorial force */
360 fix1 = _mm256_add_pd(fix1,tx);
361 fiy1 = _mm256_add_pd(fiy1,ty);
362 fiz1 = _mm256_add_pd(fiz1,tz);
364 fjx0 = _mm256_add_pd(fjx0,tx);
365 fjy0 = _mm256_add_pd(fjy0,ty);
366 fjz0 = _mm256_add_pd(fjz0,tz);
370 /**************************
371 * CALCULATE INTERACTIONS *
372 **************************/
374 if (gmx_mm256_any_lt(rsq20,rcutoff2))
377 r20 = _mm256_mul_pd(rsq20,rinv20);
379 /* Compute parameters for interactions between i and j atoms */
380 qq20 = _mm256_mul_pd(iq2,jq0);
382 /* EWALD ELECTROSTATICS */
384 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
385 ewrt = _mm256_mul_pd(r20,ewtabscale);
386 ewitab = _mm256_cvttpd_epi32(ewrt);
387 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
388 ewitab = _mm_slli_epi32(ewitab,2);
389 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
390 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
391 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
392 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
393 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
394 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
395 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
396 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_sub_pd(rinv20,sh_ewald),velec));
397 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
399 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
401 /* Update potential sum for this i atom from the interaction with this j atom. */
402 velec = _mm256_and_pd(velec,cutoff_mask);
403 velecsum = _mm256_add_pd(velecsum,velec);
407 fscal = _mm256_and_pd(fscal,cutoff_mask);
409 /* Calculate temporary vectorial force */
410 tx = _mm256_mul_pd(fscal,dx20);
411 ty = _mm256_mul_pd(fscal,dy20);
412 tz = _mm256_mul_pd(fscal,dz20);
414 /* Update vectorial force */
415 fix2 = _mm256_add_pd(fix2,tx);
416 fiy2 = _mm256_add_pd(fiy2,ty);
417 fiz2 = _mm256_add_pd(fiz2,tz);
419 fjx0 = _mm256_add_pd(fjx0,tx);
420 fjy0 = _mm256_add_pd(fjy0,ty);
421 fjz0 = _mm256_add_pd(fjz0,tz);
425 /**************************
426 * CALCULATE INTERACTIONS *
427 **************************/
429 if (gmx_mm256_any_lt(rsq30,rcutoff2))
432 r30 = _mm256_mul_pd(rsq30,rinv30);
434 /* Compute parameters for interactions between i and j atoms */
435 qq30 = _mm256_mul_pd(iq3,jq0);
437 /* EWALD ELECTROSTATICS */
439 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
440 ewrt = _mm256_mul_pd(r30,ewtabscale);
441 ewitab = _mm256_cvttpd_epi32(ewrt);
442 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
443 ewitab = _mm_slli_epi32(ewitab,2);
444 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
445 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
446 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
447 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
448 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
449 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
450 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
451 velec = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_sub_pd(rinv30,sh_ewald),velec));
452 felec = _mm256_mul_pd(_mm256_mul_pd(qq30,rinv30),_mm256_sub_pd(rinvsq30,felec));
454 cutoff_mask = _mm256_cmp_pd(rsq30,rcutoff2,_CMP_LT_OQ);
456 /* Update potential sum for this i atom from the interaction with this j atom. */
457 velec = _mm256_and_pd(velec,cutoff_mask);
458 velecsum = _mm256_add_pd(velecsum,velec);
462 fscal = _mm256_and_pd(fscal,cutoff_mask);
464 /* Calculate temporary vectorial force */
465 tx = _mm256_mul_pd(fscal,dx30);
466 ty = _mm256_mul_pd(fscal,dy30);
467 tz = _mm256_mul_pd(fscal,dz30);
469 /* Update vectorial force */
470 fix3 = _mm256_add_pd(fix3,tx);
471 fiy3 = _mm256_add_pd(fiy3,ty);
472 fiz3 = _mm256_add_pd(fiz3,tz);
474 fjx0 = _mm256_add_pd(fjx0,tx);
475 fjy0 = _mm256_add_pd(fjy0,ty);
476 fjz0 = _mm256_add_pd(fjz0,tz);
480 fjptrA = f+j_coord_offsetA;
481 fjptrB = f+j_coord_offsetB;
482 fjptrC = f+j_coord_offsetC;
483 fjptrD = f+j_coord_offsetD;
485 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
487 /* Inner loop uses 182 flops */
493 /* Get j neighbor index, and coordinate index */
494 jnrlistA = jjnr[jidx];
495 jnrlistB = jjnr[jidx+1];
496 jnrlistC = jjnr[jidx+2];
497 jnrlistD = jjnr[jidx+3];
498 /* Sign of each element will be negative for non-real atoms.
499 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
500 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
502 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
504 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
505 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
506 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
508 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
509 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
510 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
511 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
512 j_coord_offsetA = DIM*jnrA;
513 j_coord_offsetB = DIM*jnrB;
514 j_coord_offsetC = DIM*jnrC;
515 j_coord_offsetD = DIM*jnrD;
517 /* load j atom coordinates */
518 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
519 x+j_coord_offsetC,x+j_coord_offsetD,
522 /* Calculate displacement vector */
523 dx00 = _mm256_sub_pd(ix0,jx0);
524 dy00 = _mm256_sub_pd(iy0,jy0);
525 dz00 = _mm256_sub_pd(iz0,jz0);
526 dx10 = _mm256_sub_pd(ix1,jx0);
527 dy10 = _mm256_sub_pd(iy1,jy0);
528 dz10 = _mm256_sub_pd(iz1,jz0);
529 dx20 = _mm256_sub_pd(ix2,jx0);
530 dy20 = _mm256_sub_pd(iy2,jy0);
531 dz20 = _mm256_sub_pd(iz2,jz0);
532 dx30 = _mm256_sub_pd(ix3,jx0);
533 dy30 = _mm256_sub_pd(iy3,jy0);
534 dz30 = _mm256_sub_pd(iz3,jz0);
536 /* Calculate squared distance and things based on it */
537 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
538 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
539 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
540 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
542 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
543 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
544 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
546 rinvsq00 = gmx_mm256_inv_pd(rsq00);
547 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
548 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
549 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
551 /* Load parameters for j particles */
552 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
553 charge+jnrC+0,charge+jnrD+0);
554 vdwjidx0A = 2*vdwtype[jnrA+0];
555 vdwjidx0B = 2*vdwtype[jnrB+0];
556 vdwjidx0C = 2*vdwtype[jnrC+0];
557 vdwjidx0D = 2*vdwtype[jnrD+0];
559 fjx0 = _mm256_setzero_pd();
560 fjy0 = _mm256_setzero_pd();
561 fjz0 = _mm256_setzero_pd();
563 /**************************
564 * CALCULATE INTERACTIONS *
565 **************************/
567 if (gmx_mm256_any_lt(rsq00,rcutoff2))
570 /* Compute parameters for interactions between i and j atoms */
571 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
572 vdwioffsetptr0+vdwjidx0B,
573 vdwioffsetptr0+vdwjidx0C,
574 vdwioffsetptr0+vdwjidx0D,
577 /* LENNARD-JONES DISPERSION/REPULSION */
579 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
580 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
581 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
582 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) ,
583 _mm256_mul_pd( _mm256_sub_pd(vvdw6,_mm256_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
584 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
586 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
588 /* Update potential sum for this i atom from the interaction with this j atom. */
589 vvdw = _mm256_and_pd(vvdw,cutoff_mask);
590 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
591 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
595 fscal = _mm256_and_pd(fscal,cutoff_mask);
597 fscal = _mm256_andnot_pd(dummy_mask,fscal);
599 /* Calculate temporary vectorial force */
600 tx = _mm256_mul_pd(fscal,dx00);
601 ty = _mm256_mul_pd(fscal,dy00);
602 tz = _mm256_mul_pd(fscal,dz00);
604 /* Update vectorial force */
605 fix0 = _mm256_add_pd(fix0,tx);
606 fiy0 = _mm256_add_pd(fiy0,ty);
607 fiz0 = _mm256_add_pd(fiz0,tz);
609 fjx0 = _mm256_add_pd(fjx0,tx);
610 fjy0 = _mm256_add_pd(fjy0,ty);
611 fjz0 = _mm256_add_pd(fjz0,tz);
615 /**************************
616 * CALCULATE INTERACTIONS *
617 **************************/
619 if (gmx_mm256_any_lt(rsq10,rcutoff2))
622 r10 = _mm256_mul_pd(rsq10,rinv10);
623 r10 = _mm256_andnot_pd(dummy_mask,r10);
625 /* Compute parameters for interactions between i and j atoms */
626 qq10 = _mm256_mul_pd(iq1,jq0);
628 /* EWALD ELECTROSTATICS */
630 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
631 ewrt = _mm256_mul_pd(r10,ewtabscale);
632 ewitab = _mm256_cvttpd_epi32(ewrt);
633 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
634 ewitab = _mm_slli_epi32(ewitab,2);
635 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
636 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
637 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
638 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
639 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
640 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
641 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
642 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_sub_pd(rinv10,sh_ewald),velec));
643 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
645 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
647 /* Update potential sum for this i atom from the interaction with this j atom. */
648 velec = _mm256_and_pd(velec,cutoff_mask);
649 velec = _mm256_andnot_pd(dummy_mask,velec);
650 velecsum = _mm256_add_pd(velecsum,velec);
654 fscal = _mm256_and_pd(fscal,cutoff_mask);
656 fscal = _mm256_andnot_pd(dummy_mask,fscal);
658 /* Calculate temporary vectorial force */
659 tx = _mm256_mul_pd(fscal,dx10);
660 ty = _mm256_mul_pd(fscal,dy10);
661 tz = _mm256_mul_pd(fscal,dz10);
663 /* Update vectorial force */
664 fix1 = _mm256_add_pd(fix1,tx);
665 fiy1 = _mm256_add_pd(fiy1,ty);
666 fiz1 = _mm256_add_pd(fiz1,tz);
668 fjx0 = _mm256_add_pd(fjx0,tx);
669 fjy0 = _mm256_add_pd(fjy0,ty);
670 fjz0 = _mm256_add_pd(fjz0,tz);
674 /**************************
675 * CALCULATE INTERACTIONS *
676 **************************/
678 if (gmx_mm256_any_lt(rsq20,rcutoff2))
681 r20 = _mm256_mul_pd(rsq20,rinv20);
682 r20 = _mm256_andnot_pd(dummy_mask,r20);
684 /* Compute parameters for interactions between i and j atoms */
685 qq20 = _mm256_mul_pd(iq2,jq0);
687 /* EWALD ELECTROSTATICS */
689 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
690 ewrt = _mm256_mul_pd(r20,ewtabscale);
691 ewitab = _mm256_cvttpd_epi32(ewrt);
692 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
693 ewitab = _mm_slli_epi32(ewitab,2);
694 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
695 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
696 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
697 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
698 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
699 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
700 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
701 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_sub_pd(rinv20,sh_ewald),velec));
702 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
704 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
706 /* Update potential sum for this i atom from the interaction with this j atom. */
707 velec = _mm256_and_pd(velec,cutoff_mask);
708 velec = _mm256_andnot_pd(dummy_mask,velec);
709 velecsum = _mm256_add_pd(velecsum,velec);
713 fscal = _mm256_and_pd(fscal,cutoff_mask);
715 fscal = _mm256_andnot_pd(dummy_mask,fscal);
717 /* Calculate temporary vectorial force */
718 tx = _mm256_mul_pd(fscal,dx20);
719 ty = _mm256_mul_pd(fscal,dy20);
720 tz = _mm256_mul_pd(fscal,dz20);
722 /* Update vectorial force */
723 fix2 = _mm256_add_pd(fix2,tx);
724 fiy2 = _mm256_add_pd(fiy2,ty);
725 fiz2 = _mm256_add_pd(fiz2,tz);
727 fjx0 = _mm256_add_pd(fjx0,tx);
728 fjy0 = _mm256_add_pd(fjy0,ty);
729 fjz0 = _mm256_add_pd(fjz0,tz);
733 /**************************
734 * CALCULATE INTERACTIONS *
735 **************************/
737 if (gmx_mm256_any_lt(rsq30,rcutoff2))
740 r30 = _mm256_mul_pd(rsq30,rinv30);
741 r30 = _mm256_andnot_pd(dummy_mask,r30);
743 /* Compute parameters for interactions between i and j atoms */
744 qq30 = _mm256_mul_pd(iq3,jq0);
746 /* EWALD ELECTROSTATICS */
748 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
749 ewrt = _mm256_mul_pd(r30,ewtabscale);
750 ewitab = _mm256_cvttpd_epi32(ewrt);
751 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
752 ewitab = _mm_slli_epi32(ewitab,2);
753 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
754 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
755 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
756 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
757 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
758 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
759 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
760 velec = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_sub_pd(rinv30,sh_ewald),velec));
761 felec = _mm256_mul_pd(_mm256_mul_pd(qq30,rinv30),_mm256_sub_pd(rinvsq30,felec));
763 cutoff_mask = _mm256_cmp_pd(rsq30,rcutoff2,_CMP_LT_OQ);
765 /* Update potential sum for this i atom from the interaction with this j atom. */
766 velec = _mm256_and_pd(velec,cutoff_mask);
767 velec = _mm256_andnot_pd(dummy_mask,velec);
768 velecsum = _mm256_add_pd(velecsum,velec);
772 fscal = _mm256_and_pd(fscal,cutoff_mask);
774 fscal = _mm256_andnot_pd(dummy_mask,fscal);
776 /* Calculate temporary vectorial force */
777 tx = _mm256_mul_pd(fscal,dx30);
778 ty = _mm256_mul_pd(fscal,dy30);
779 tz = _mm256_mul_pd(fscal,dz30);
781 /* Update vectorial force */
782 fix3 = _mm256_add_pd(fix3,tx);
783 fiy3 = _mm256_add_pd(fiy3,ty);
784 fiz3 = _mm256_add_pd(fiz3,tz);
786 fjx0 = _mm256_add_pd(fjx0,tx);
787 fjy0 = _mm256_add_pd(fjy0,ty);
788 fjz0 = _mm256_add_pd(fjz0,tz);
792 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
793 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
794 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
795 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
797 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
799 /* Inner loop uses 185 flops */
802 /* End of innermost loop */
804 gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
805 f+i_coord_offset,fshift+i_shift_offset);
808 /* Update potential energies */
809 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
810 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
812 /* Increment number of inner iterations */
813 inneriter += j_index_end - j_index_start;
815 /* Outer loop uses 26 flops */
818 /* Increment number of outer iterations */
821 /* Update outer/inner flops */
823 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*185);
826 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJSh_GeomW4P1_F_avx_256_double
827 * Electrostatics interaction: Ewald
828 * VdW interaction: LennardJones
829 * Geometry: Water4-Particle
830 * Calculate force/pot: Force
833 nb_kernel_ElecEwSh_VdwLJSh_GeomW4P1_F_avx_256_double
834 (t_nblist * gmx_restrict nlist,
835 rvec * gmx_restrict xx,
836 rvec * gmx_restrict ff,
837 t_forcerec * gmx_restrict fr,
838 t_mdatoms * gmx_restrict mdatoms,
839 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
840 t_nrnb * gmx_restrict nrnb)
842 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
843 * just 0 for non-waters.
844 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
845 * jnr indices corresponding to data put in the four positions in the SIMD register.
847 int i_shift_offset,i_coord_offset,outeriter,inneriter;
848 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
849 int jnrA,jnrB,jnrC,jnrD;
850 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
851 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
852 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
853 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
855 real *shiftvec,*fshift,*x,*f;
856 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
858 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
859 real * vdwioffsetptr0;
860 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
861 real * vdwioffsetptr1;
862 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
863 real * vdwioffsetptr2;
864 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
865 real * vdwioffsetptr3;
866 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
867 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
868 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
869 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
870 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
871 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
872 __m256d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
873 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
876 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
879 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
880 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
882 __m256d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
883 __m256d beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
885 __m256d dummy_mask,cutoff_mask;
886 __m128 tmpmask0,tmpmask1;
887 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
888 __m256d one = _mm256_set1_pd(1.0);
889 __m256d two = _mm256_set1_pd(2.0);
895 jindex = nlist->jindex;
897 shiftidx = nlist->shift;
899 shiftvec = fr->shift_vec[0];
900 fshift = fr->fshift[0];
901 facel = _mm256_set1_pd(fr->epsfac);
902 charge = mdatoms->chargeA;
903 nvdwtype = fr->ntype;
905 vdwtype = mdatoms->typeA;
907 sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
908 beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
909 beta2 = _mm256_mul_pd(beta,beta);
910 beta3 = _mm256_mul_pd(beta,beta2);
912 ewtab = fr->ic->tabq_coul_F;
913 ewtabscale = _mm256_set1_pd(fr->ic->tabq_scale);
914 ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
916 /* Setup water-specific parameters */
917 inr = nlist->iinr[0];
918 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
919 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
920 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
921 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
923 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
924 rcutoff_scalar = fr->rcoulomb;
925 rcutoff = _mm256_set1_pd(rcutoff_scalar);
926 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
928 sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
929 rvdw = _mm256_set1_pd(fr->rvdw);
931 /* Avoid stupid compiler warnings */
932 jnrA = jnrB = jnrC = jnrD = 0;
941 for(iidx=0;iidx<4*DIM;iidx++)
946 /* Start outer loop over neighborlists */
947 for(iidx=0; iidx<nri; iidx++)
949 /* Load shift vector for this list */
950 i_shift_offset = DIM*shiftidx[iidx];
952 /* Load limits for loop over neighbors */
953 j_index_start = jindex[iidx];
954 j_index_end = jindex[iidx+1];
956 /* Get outer coordinate index */
958 i_coord_offset = DIM*inr;
960 /* Load i particle coords and add shift vector */
961 gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
962 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
964 fix0 = _mm256_setzero_pd();
965 fiy0 = _mm256_setzero_pd();
966 fiz0 = _mm256_setzero_pd();
967 fix1 = _mm256_setzero_pd();
968 fiy1 = _mm256_setzero_pd();
969 fiz1 = _mm256_setzero_pd();
970 fix2 = _mm256_setzero_pd();
971 fiy2 = _mm256_setzero_pd();
972 fiz2 = _mm256_setzero_pd();
973 fix3 = _mm256_setzero_pd();
974 fiy3 = _mm256_setzero_pd();
975 fiz3 = _mm256_setzero_pd();
977 /* Start inner kernel loop */
978 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
981 /* Get j neighbor index, and coordinate index */
986 j_coord_offsetA = DIM*jnrA;
987 j_coord_offsetB = DIM*jnrB;
988 j_coord_offsetC = DIM*jnrC;
989 j_coord_offsetD = DIM*jnrD;
991 /* load j atom coordinates */
992 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
993 x+j_coord_offsetC,x+j_coord_offsetD,
996 /* Calculate displacement vector */
997 dx00 = _mm256_sub_pd(ix0,jx0);
998 dy00 = _mm256_sub_pd(iy0,jy0);
999 dz00 = _mm256_sub_pd(iz0,jz0);
1000 dx10 = _mm256_sub_pd(ix1,jx0);
1001 dy10 = _mm256_sub_pd(iy1,jy0);
1002 dz10 = _mm256_sub_pd(iz1,jz0);
1003 dx20 = _mm256_sub_pd(ix2,jx0);
1004 dy20 = _mm256_sub_pd(iy2,jy0);
1005 dz20 = _mm256_sub_pd(iz2,jz0);
1006 dx30 = _mm256_sub_pd(ix3,jx0);
1007 dy30 = _mm256_sub_pd(iy3,jy0);
1008 dz30 = _mm256_sub_pd(iz3,jz0);
1010 /* Calculate squared distance and things based on it */
1011 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1012 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1013 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1014 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
1016 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1017 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1018 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
1020 rinvsq00 = gmx_mm256_inv_pd(rsq00);
1021 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
1022 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
1023 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
1025 /* Load parameters for j particles */
1026 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
1027 charge+jnrC+0,charge+jnrD+0);
1028 vdwjidx0A = 2*vdwtype[jnrA+0];
1029 vdwjidx0B = 2*vdwtype[jnrB+0];
1030 vdwjidx0C = 2*vdwtype[jnrC+0];
1031 vdwjidx0D = 2*vdwtype[jnrD+0];
1033 fjx0 = _mm256_setzero_pd();
1034 fjy0 = _mm256_setzero_pd();
1035 fjz0 = _mm256_setzero_pd();
1037 /**************************
1038 * CALCULATE INTERACTIONS *
1039 **************************/
1041 if (gmx_mm256_any_lt(rsq00,rcutoff2))
1044 /* Compute parameters for interactions between i and j atoms */
1045 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
1046 vdwioffsetptr0+vdwjidx0B,
1047 vdwioffsetptr0+vdwjidx0C,
1048 vdwioffsetptr0+vdwjidx0D,
1051 /* LENNARD-JONES DISPERSION/REPULSION */
1053 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1054 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
1056 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
1060 fscal = _mm256_and_pd(fscal,cutoff_mask);
1062 /* Calculate temporary vectorial force */
1063 tx = _mm256_mul_pd(fscal,dx00);
1064 ty = _mm256_mul_pd(fscal,dy00);
1065 tz = _mm256_mul_pd(fscal,dz00);
1067 /* Update vectorial force */
1068 fix0 = _mm256_add_pd(fix0,tx);
1069 fiy0 = _mm256_add_pd(fiy0,ty);
1070 fiz0 = _mm256_add_pd(fiz0,tz);
1072 fjx0 = _mm256_add_pd(fjx0,tx);
1073 fjy0 = _mm256_add_pd(fjy0,ty);
1074 fjz0 = _mm256_add_pd(fjz0,tz);
1078 /**************************
1079 * CALCULATE INTERACTIONS *
1080 **************************/
1082 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1085 r10 = _mm256_mul_pd(rsq10,rinv10);
1087 /* Compute parameters for interactions between i and j atoms */
1088 qq10 = _mm256_mul_pd(iq1,jq0);
1090 /* EWALD ELECTROSTATICS */
1092 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1093 ewrt = _mm256_mul_pd(r10,ewtabscale);
1094 ewitab = _mm256_cvttpd_epi32(ewrt);
1095 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1096 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1097 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1099 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1100 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
1102 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
1106 fscal = _mm256_and_pd(fscal,cutoff_mask);
1108 /* Calculate temporary vectorial force */
1109 tx = _mm256_mul_pd(fscal,dx10);
1110 ty = _mm256_mul_pd(fscal,dy10);
1111 tz = _mm256_mul_pd(fscal,dz10);
1113 /* Update vectorial force */
1114 fix1 = _mm256_add_pd(fix1,tx);
1115 fiy1 = _mm256_add_pd(fiy1,ty);
1116 fiz1 = _mm256_add_pd(fiz1,tz);
1118 fjx0 = _mm256_add_pd(fjx0,tx);
1119 fjy0 = _mm256_add_pd(fjy0,ty);
1120 fjz0 = _mm256_add_pd(fjz0,tz);
1124 /**************************
1125 * CALCULATE INTERACTIONS *
1126 **************************/
1128 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1131 r20 = _mm256_mul_pd(rsq20,rinv20);
1133 /* Compute parameters for interactions between i and j atoms */
1134 qq20 = _mm256_mul_pd(iq2,jq0);
1136 /* EWALD ELECTROSTATICS */
1138 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1139 ewrt = _mm256_mul_pd(r20,ewtabscale);
1140 ewitab = _mm256_cvttpd_epi32(ewrt);
1141 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1142 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1143 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1145 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1146 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
1148 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
1152 fscal = _mm256_and_pd(fscal,cutoff_mask);
1154 /* Calculate temporary vectorial force */
1155 tx = _mm256_mul_pd(fscal,dx20);
1156 ty = _mm256_mul_pd(fscal,dy20);
1157 tz = _mm256_mul_pd(fscal,dz20);
1159 /* Update vectorial force */
1160 fix2 = _mm256_add_pd(fix2,tx);
1161 fiy2 = _mm256_add_pd(fiy2,ty);
1162 fiz2 = _mm256_add_pd(fiz2,tz);
1164 fjx0 = _mm256_add_pd(fjx0,tx);
1165 fjy0 = _mm256_add_pd(fjy0,ty);
1166 fjz0 = _mm256_add_pd(fjz0,tz);
1170 /**************************
1171 * CALCULATE INTERACTIONS *
1172 **************************/
1174 if (gmx_mm256_any_lt(rsq30,rcutoff2))
1177 r30 = _mm256_mul_pd(rsq30,rinv30);
1179 /* Compute parameters for interactions between i and j atoms */
1180 qq30 = _mm256_mul_pd(iq3,jq0);
1182 /* EWALD ELECTROSTATICS */
1184 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1185 ewrt = _mm256_mul_pd(r30,ewtabscale);
1186 ewitab = _mm256_cvttpd_epi32(ewrt);
1187 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1188 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1189 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1191 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1192 felec = _mm256_mul_pd(_mm256_mul_pd(qq30,rinv30),_mm256_sub_pd(rinvsq30,felec));
1194 cutoff_mask = _mm256_cmp_pd(rsq30,rcutoff2,_CMP_LT_OQ);
1198 fscal = _mm256_and_pd(fscal,cutoff_mask);
1200 /* Calculate temporary vectorial force */
1201 tx = _mm256_mul_pd(fscal,dx30);
1202 ty = _mm256_mul_pd(fscal,dy30);
1203 tz = _mm256_mul_pd(fscal,dz30);
1205 /* Update vectorial force */
1206 fix3 = _mm256_add_pd(fix3,tx);
1207 fiy3 = _mm256_add_pd(fiy3,ty);
1208 fiz3 = _mm256_add_pd(fiz3,tz);
1210 fjx0 = _mm256_add_pd(fjx0,tx);
1211 fjy0 = _mm256_add_pd(fjy0,ty);
1212 fjz0 = _mm256_add_pd(fjz0,tz);
1216 fjptrA = f+j_coord_offsetA;
1217 fjptrB = f+j_coord_offsetB;
1218 fjptrC = f+j_coord_offsetC;
1219 fjptrD = f+j_coord_offsetD;
1221 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1223 /* Inner loop uses 150 flops */
1226 if(jidx<j_index_end)
1229 /* Get j neighbor index, and coordinate index */
1230 jnrlistA = jjnr[jidx];
1231 jnrlistB = jjnr[jidx+1];
1232 jnrlistC = jjnr[jidx+2];
1233 jnrlistD = jjnr[jidx+3];
1234 /* Sign of each element will be negative for non-real atoms.
1235 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1236 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1238 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1240 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1241 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1242 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1244 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1245 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1246 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1247 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1248 j_coord_offsetA = DIM*jnrA;
1249 j_coord_offsetB = DIM*jnrB;
1250 j_coord_offsetC = DIM*jnrC;
1251 j_coord_offsetD = DIM*jnrD;
1253 /* load j atom coordinates */
1254 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1255 x+j_coord_offsetC,x+j_coord_offsetD,
1258 /* Calculate displacement vector */
1259 dx00 = _mm256_sub_pd(ix0,jx0);
1260 dy00 = _mm256_sub_pd(iy0,jy0);
1261 dz00 = _mm256_sub_pd(iz0,jz0);
1262 dx10 = _mm256_sub_pd(ix1,jx0);
1263 dy10 = _mm256_sub_pd(iy1,jy0);
1264 dz10 = _mm256_sub_pd(iz1,jz0);
1265 dx20 = _mm256_sub_pd(ix2,jx0);
1266 dy20 = _mm256_sub_pd(iy2,jy0);
1267 dz20 = _mm256_sub_pd(iz2,jz0);
1268 dx30 = _mm256_sub_pd(ix3,jx0);
1269 dy30 = _mm256_sub_pd(iy3,jy0);
1270 dz30 = _mm256_sub_pd(iz3,jz0);
1272 /* Calculate squared distance and things based on it */
1273 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1274 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1275 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1276 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
1278 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1279 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1280 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
1282 rinvsq00 = gmx_mm256_inv_pd(rsq00);
1283 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
1284 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
1285 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
1287 /* Load parameters for j particles */
1288 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
1289 charge+jnrC+0,charge+jnrD+0);
1290 vdwjidx0A = 2*vdwtype[jnrA+0];
1291 vdwjidx0B = 2*vdwtype[jnrB+0];
1292 vdwjidx0C = 2*vdwtype[jnrC+0];
1293 vdwjidx0D = 2*vdwtype[jnrD+0];
1295 fjx0 = _mm256_setzero_pd();
1296 fjy0 = _mm256_setzero_pd();
1297 fjz0 = _mm256_setzero_pd();
1299 /**************************
1300 * CALCULATE INTERACTIONS *
1301 **************************/
1303 if (gmx_mm256_any_lt(rsq00,rcutoff2))
1306 /* Compute parameters for interactions between i and j atoms */
1307 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
1308 vdwioffsetptr0+vdwjidx0B,
1309 vdwioffsetptr0+vdwjidx0C,
1310 vdwioffsetptr0+vdwjidx0D,
1313 /* LENNARD-JONES DISPERSION/REPULSION */
1315 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1316 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
1318 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
1322 fscal = _mm256_and_pd(fscal,cutoff_mask);
1324 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1326 /* Calculate temporary vectorial force */
1327 tx = _mm256_mul_pd(fscal,dx00);
1328 ty = _mm256_mul_pd(fscal,dy00);
1329 tz = _mm256_mul_pd(fscal,dz00);
1331 /* Update vectorial force */
1332 fix0 = _mm256_add_pd(fix0,tx);
1333 fiy0 = _mm256_add_pd(fiy0,ty);
1334 fiz0 = _mm256_add_pd(fiz0,tz);
1336 fjx0 = _mm256_add_pd(fjx0,tx);
1337 fjy0 = _mm256_add_pd(fjy0,ty);
1338 fjz0 = _mm256_add_pd(fjz0,tz);
1342 /**************************
1343 * CALCULATE INTERACTIONS *
1344 **************************/
1346 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1349 r10 = _mm256_mul_pd(rsq10,rinv10);
1350 r10 = _mm256_andnot_pd(dummy_mask,r10);
1352 /* Compute parameters for interactions between i and j atoms */
1353 qq10 = _mm256_mul_pd(iq1,jq0);
1355 /* EWALD ELECTROSTATICS */
1357 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1358 ewrt = _mm256_mul_pd(r10,ewtabscale);
1359 ewitab = _mm256_cvttpd_epi32(ewrt);
1360 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1361 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1362 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1364 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1365 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
1367 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
1371 fscal = _mm256_and_pd(fscal,cutoff_mask);
1373 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1375 /* Calculate temporary vectorial force */
1376 tx = _mm256_mul_pd(fscal,dx10);
1377 ty = _mm256_mul_pd(fscal,dy10);
1378 tz = _mm256_mul_pd(fscal,dz10);
1380 /* Update vectorial force */
1381 fix1 = _mm256_add_pd(fix1,tx);
1382 fiy1 = _mm256_add_pd(fiy1,ty);
1383 fiz1 = _mm256_add_pd(fiz1,tz);
1385 fjx0 = _mm256_add_pd(fjx0,tx);
1386 fjy0 = _mm256_add_pd(fjy0,ty);
1387 fjz0 = _mm256_add_pd(fjz0,tz);
1391 /**************************
1392 * CALCULATE INTERACTIONS *
1393 **************************/
1395 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1398 r20 = _mm256_mul_pd(rsq20,rinv20);
1399 r20 = _mm256_andnot_pd(dummy_mask,r20);
1401 /* Compute parameters for interactions between i and j atoms */
1402 qq20 = _mm256_mul_pd(iq2,jq0);
1404 /* EWALD ELECTROSTATICS */
1406 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1407 ewrt = _mm256_mul_pd(r20,ewtabscale);
1408 ewitab = _mm256_cvttpd_epi32(ewrt);
1409 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1410 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1411 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1413 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1414 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
1416 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
1420 fscal = _mm256_and_pd(fscal,cutoff_mask);
1422 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1424 /* Calculate temporary vectorial force */
1425 tx = _mm256_mul_pd(fscal,dx20);
1426 ty = _mm256_mul_pd(fscal,dy20);
1427 tz = _mm256_mul_pd(fscal,dz20);
1429 /* Update vectorial force */
1430 fix2 = _mm256_add_pd(fix2,tx);
1431 fiy2 = _mm256_add_pd(fiy2,ty);
1432 fiz2 = _mm256_add_pd(fiz2,tz);
1434 fjx0 = _mm256_add_pd(fjx0,tx);
1435 fjy0 = _mm256_add_pd(fjy0,ty);
1436 fjz0 = _mm256_add_pd(fjz0,tz);
1440 /**************************
1441 * CALCULATE INTERACTIONS *
1442 **************************/
1444 if (gmx_mm256_any_lt(rsq30,rcutoff2))
1447 r30 = _mm256_mul_pd(rsq30,rinv30);
1448 r30 = _mm256_andnot_pd(dummy_mask,r30);
1450 /* Compute parameters for interactions between i and j atoms */
1451 qq30 = _mm256_mul_pd(iq3,jq0);
1453 /* EWALD ELECTROSTATICS */
1455 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1456 ewrt = _mm256_mul_pd(r30,ewtabscale);
1457 ewitab = _mm256_cvttpd_epi32(ewrt);
1458 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1459 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1460 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1462 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1463 felec = _mm256_mul_pd(_mm256_mul_pd(qq30,rinv30),_mm256_sub_pd(rinvsq30,felec));
1465 cutoff_mask = _mm256_cmp_pd(rsq30,rcutoff2,_CMP_LT_OQ);
1469 fscal = _mm256_and_pd(fscal,cutoff_mask);
1471 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1473 /* Calculate temporary vectorial force */
1474 tx = _mm256_mul_pd(fscal,dx30);
1475 ty = _mm256_mul_pd(fscal,dy30);
1476 tz = _mm256_mul_pd(fscal,dz30);
1478 /* Update vectorial force */
1479 fix3 = _mm256_add_pd(fix3,tx);
1480 fiy3 = _mm256_add_pd(fiy3,ty);
1481 fiz3 = _mm256_add_pd(fiz3,tz);
1483 fjx0 = _mm256_add_pd(fjx0,tx);
1484 fjy0 = _mm256_add_pd(fjy0,ty);
1485 fjz0 = _mm256_add_pd(fjz0,tz);
1489 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1490 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1491 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1492 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1494 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1496 /* Inner loop uses 153 flops */
1499 /* End of innermost loop */
1501 gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1502 f+i_coord_offset,fshift+i_shift_offset);
1504 /* Increment number of inner iterations */
1505 inneriter += j_index_end - j_index_start;
1507 /* Outer loop uses 24 flops */
1510 /* Increment number of outer iterations */
1513 /* Update outer/inner flops */
1515 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*153);