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36 * Note: this file was generated by the GROMACS avx_256_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_avx_256_single.h"
48 #include "kernelutil_x86_avx_256_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_VF_avx_256_single
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: CubicSplineTable
54 * Geometry: Water3-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_VF_avx_256_single
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrE,jnrF,jnrG,jnrH;
76 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
77 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
78 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
80 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
82 real *shiftvec,*fshift,*x,*f;
83 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
85 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 real * vdwioffsetptr0;
87 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 real * vdwioffsetptr1;
89 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 real * vdwioffsetptr2;
91 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
92 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
93 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
94 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
95 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
96 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
97 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
100 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
103 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
104 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
106 __m128i vfitab_lo,vfitab_hi;
107 __m128i ifour = _mm_set1_epi32(4);
108 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
110 __m256 dummy_mask,cutoff_mask;
111 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
112 __m256 one = _mm256_set1_ps(1.0);
113 __m256 two = _mm256_set1_ps(2.0);
119 jindex = nlist->jindex;
121 shiftidx = nlist->shift;
123 shiftvec = fr->shift_vec[0];
124 fshift = fr->fshift[0];
125 facel = _mm256_set1_ps(fr->epsfac);
126 charge = mdatoms->chargeA;
127 krf = _mm256_set1_ps(fr->ic->k_rf);
128 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
129 crf = _mm256_set1_ps(fr->ic->c_rf);
130 nvdwtype = fr->ntype;
132 vdwtype = mdatoms->typeA;
134 vftab = kernel_data->table_vdw->data;
135 vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
137 /* Setup water-specific parameters */
138 inr = nlist->iinr[0];
139 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
140 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
141 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
142 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
144 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
145 rcutoff_scalar = fr->rcoulomb;
146 rcutoff = _mm256_set1_ps(rcutoff_scalar);
147 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
149 /* Avoid stupid compiler warnings */
150 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
163 for(iidx=0;iidx<4*DIM;iidx++)
168 /* Start outer loop over neighborlists */
169 for(iidx=0; iidx<nri; iidx++)
171 /* Load shift vector for this list */
172 i_shift_offset = DIM*shiftidx[iidx];
174 /* Load limits for loop over neighbors */
175 j_index_start = jindex[iidx];
176 j_index_end = jindex[iidx+1];
178 /* Get outer coordinate index */
180 i_coord_offset = DIM*inr;
182 /* Load i particle coords and add shift vector */
183 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
184 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
186 fix0 = _mm256_setzero_ps();
187 fiy0 = _mm256_setzero_ps();
188 fiz0 = _mm256_setzero_ps();
189 fix1 = _mm256_setzero_ps();
190 fiy1 = _mm256_setzero_ps();
191 fiz1 = _mm256_setzero_ps();
192 fix2 = _mm256_setzero_ps();
193 fiy2 = _mm256_setzero_ps();
194 fiz2 = _mm256_setzero_ps();
196 /* Reset potential sums */
197 velecsum = _mm256_setzero_ps();
198 vvdwsum = _mm256_setzero_ps();
200 /* Start inner kernel loop */
201 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
204 /* Get j neighbor index, and coordinate index */
213 j_coord_offsetA = DIM*jnrA;
214 j_coord_offsetB = DIM*jnrB;
215 j_coord_offsetC = DIM*jnrC;
216 j_coord_offsetD = DIM*jnrD;
217 j_coord_offsetE = DIM*jnrE;
218 j_coord_offsetF = DIM*jnrF;
219 j_coord_offsetG = DIM*jnrG;
220 j_coord_offsetH = DIM*jnrH;
222 /* load j atom coordinates */
223 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
224 x+j_coord_offsetC,x+j_coord_offsetD,
225 x+j_coord_offsetE,x+j_coord_offsetF,
226 x+j_coord_offsetG,x+j_coord_offsetH,
229 /* Calculate displacement vector */
230 dx00 = _mm256_sub_ps(ix0,jx0);
231 dy00 = _mm256_sub_ps(iy0,jy0);
232 dz00 = _mm256_sub_ps(iz0,jz0);
233 dx10 = _mm256_sub_ps(ix1,jx0);
234 dy10 = _mm256_sub_ps(iy1,jy0);
235 dz10 = _mm256_sub_ps(iz1,jz0);
236 dx20 = _mm256_sub_ps(ix2,jx0);
237 dy20 = _mm256_sub_ps(iy2,jy0);
238 dz20 = _mm256_sub_ps(iz2,jz0);
240 /* Calculate squared distance and things based on it */
241 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
242 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
243 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
245 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
246 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
247 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
249 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
250 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
251 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
253 /* Load parameters for j particles */
254 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
255 charge+jnrC+0,charge+jnrD+0,
256 charge+jnrE+0,charge+jnrF+0,
257 charge+jnrG+0,charge+jnrH+0);
258 vdwjidx0A = 2*vdwtype[jnrA+0];
259 vdwjidx0B = 2*vdwtype[jnrB+0];
260 vdwjidx0C = 2*vdwtype[jnrC+0];
261 vdwjidx0D = 2*vdwtype[jnrD+0];
262 vdwjidx0E = 2*vdwtype[jnrE+0];
263 vdwjidx0F = 2*vdwtype[jnrF+0];
264 vdwjidx0G = 2*vdwtype[jnrG+0];
265 vdwjidx0H = 2*vdwtype[jnrH+0];
267 fjx0 = _mm256_setzero_ps();
268 fjy0 = _mm256_setzero_ps();
269 fjz0 = _mm256_setzero_ps();
271 /**************************
272 * CALCULATE INTERACTIONS *
273 **************************/
275 if (gmx_mm256_any_lt(rsq00,rcutoff2))
278 r00 = _mm256_mul_ps(rsq00,rinv00);
280 /* Compute parameters for interactions between i and j atoms */
281 qq00 = _mm256_mul_ps(iq0,jq0);
282 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
283 vdwioffsetptr0+vdwjidx0B,
284 vdwioffsetptr0+vdwjidx0C,
285 vdwioffsetptr0+vdwjidx0D,
286 vdwioffsetptr0+vdwjidx0E,
287 vdwioffsetptr0+vdwjidx0F,
288 vdwioffsetptr0+vdwjidx0G,
289 vdwioffsetptr0+vdwjidx0H,
292 /* Calculate table index by multiplying r with table scale and truncate to integer */
293 rt = _mm256_mul_ps(r00,vftabscale);
294 vfitab = _mm256_cvttps_epi32(rt);
295 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
296 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
297 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
298 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
299 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
300 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
302 /* REACTION-FIELD ELECTROSTATICS */
303 velec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
304 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
306 /* CUBIC SPLINE TABLE DISPERSION */
307 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
308 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
309 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
310 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
311 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
312 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
313 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
314 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
315 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
316 Heps = _mm256_mul_ps(vfeps,H);
317 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
318 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
319 vvdw6 = _mm256_mul_ps(c6_00,VV);
320 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
321 fvdw6 = _mm256_mul_ps(c6_00,FF);
323 /* CUBIC SPLINE TABLE REPULSION */
324 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
325 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
326 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
327 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
328 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
329 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
330 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
331 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
332 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
333 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
334 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
335 Heps = _mm256_mul_ps(vfeps,H);
336 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
337 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
338 vvdw12 = _mm256_mul_ps(c12_00,VV);
339 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
340 fvdw12 = _mm256_mul_ps(c12_00,FF);
341 vvdw = _mm256_add_ps(vvdw12,vvdw6);
342 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
344 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
346 /* Update potential sum for this i atom from the interaction with this j atom. */
347 velec = _mm256_and_ps(velec,cutoff_mask);
348 velecsum = _mm256_add_ps(velecsum,velec);
349 vvdw = _mm256_and_ps(vvdw,cutoff_mask);
350 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
352 fscal = _mm256_add_ps(felec,fvdw);
354 fscal = _mm256_and_ps(fscal,cutoff_mask);
356 /* Calculate temporary vectorial force */
357 tx = _mm256_mul_ps(fscal,dx00);
358 ty = _mm256_mul_ps(fscal,dy00);
359 tz = _mm256_mul_ps(fscal,dz00);
361 /* Update vectorial force */
362 fix0 = _mm256_add_ps(fix0,tx);
363 fiy0 = _mm256_add_ps(fiy0,ty);
364 fiz0 = _mm256_add_ps(fiz0,tz);
366 fjx0 = _mm256_add_ps(fjx0,tx);
367 fjy0 = _mm256_add_ps(fjy0,ty);
368 fjz0 = _mm256_add_ps(fjz0,tz);
372 /**************************
373 * CALCULATE INTERACTIONS *
374 **************************/
376 if (gmx_mm256_any_lt(rsq10,rcutoff2))
379 /* Compute parameters for interactions between i and j atoms */
380 qq10 = _mm256_mul_ps(iq1,jq0);
382 /* REACTION-FIELD ELECTROSTATICS */
383 velec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
384 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
386 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
388 /* Update potential sum for this i atom from the interaction with this j atom. */
389 velec = _mm256_and_ps(velec,cutoff_mask);
390 velecsum = _mm256_add_ps(velecsum,velec);
394 fscal = _mm256_and_ps(fscal,cutoff_mask);
396 /* Calculate temporary vectorial force */
397 tx = _mm256_mul_ps(fscal,dx10);
398 ty = _mm256_mul_ps(fscal,dy10);
399 tz = _mm256_mul_ps(fscal,dz10);
401 /* Update vectorial force */
402 fix1 = _mm256_add_ps(fix1,tx);
403 fiy1 = _mm256_add_ps(fiy1,ty);
404 fiz1 = _mm256_add_ps(fiz1,tz);
406 fjx0 = _mm256_add_ps(fjx0,tx);
407 fjy0 = _mm256_add_ps(fjy0,ty);
408 fjz0 = _mm256_add_ps(fjz0,tz);
412 /**************************
413 * CALCULATE INTERACTIONS *
414 **************************/
416 if (gmx_mm256_any_lt(rsq20,rcutoff2))
419 /* Compute parameters for interactions between i and j atoms */
420 qq20 = _mm256_mul_ps(iq2,jq0);
422 /* REACTION-FIELD ELECTROSTATICS */
423 velec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
424 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
426 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
428 /* Update potential sum for this i atom from the interaction with this j atom. */
429 velec = _mm256_and_ps(velec,cutoff_mask);
430 velecsum = _mm256_add_ps(velecsum,velec);
434 fscal = _mm256_and_ps(fscal,cutoff_mask);
436 /* Calculate temporary vectorial force */
437 tx = _mm256_mul_ps(fscal,dx20);
438 ty = _mm256_mul_ps(fscal,dy20);
439 tz = _mm256_mul_ps(fscal,dz20);
441 /* Update vectorial force */
442 fix2 = _mm256_add_ps(fix2,tx);
443 fiy2 = _mm256_add_ps(fiy2,ty);
444 fiz2 = _mm256_add_ps(fiz2,tz);
446 fjx0 = _mm256_add_ps(fjx0,tx);
447 fjy0 = _mm256_add_ps(fjy0,ty);
448 fjz0 = _mm256_add_ps(fjz0,tz);
452 fjptrA = f+j_coord_offsetA;
453 fjptrB = f+j_coord_offsetB;
454 fjptrC = f+j_coord_offsetC;
455 fjptrD = f+j_coord_offsetD;
456 fjptrE = f+j_coord_offsetE;
457 fjptrF = f+j_coord_offsetF;
458 fjptrG = f+j_coord_offsetG;
459 fjptrH = f+j_coord_offsetH;
461 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
463 /* Inner loop uses 147 flops */
469 /* Get j neighbor index, and coordinate index */
470 jnrlistA = jjnr[jidx];
471 jnrlistB = jjnr[jidx+1];
472 jnrlistC = jjnr[jidx+2];
473 jnrlistD = jjnr[jidx+3];
474 jnrlistE = jjnr[jidx+4];
475 jnrlistF = jjnr[jidx+5];
476 jnrlistG = jjnr[jidx+6];
477 jnrlistH = jjnr[jidx+7];
478 /* Sign of each element will be negative for non-real atoms.
479 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
480 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
482 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
483 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
485 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
486 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
487 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
488 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
489 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
490 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
491 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
492 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
493 j_coord_offsetA = DIM*jnrA;
494 j_coord_offsetB = DIM*jnrB;
495 j_coord_offsetC = DIM*jnrC;
496 j_coord_offsetD = DIM*jnrD;
497 j_coord_offsetE = DIM*jnrE;
498 j_coord_offsetF = DIM*jnrF;
499 j_coord_offsetG = DIM*jnrG;
500 j_coord_offsetH = DIM*jnrH;
502 /* load j atom coordinates */
503 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
504 x+j_coord_offsetC,x+j_coord_offsetD,
505 x+j_coord_offsetE,x+j_coord_offsetF,
506 x+j_coord_offsetG,x+j_coord_offsetH,
509 /* Calculate displacement vector */
510 dx00 = _mm256_sub_ps(ix0,jx0);
511 dy00 = _mm256_sub_ps(iy0,jy0);
512 dz00 = _mm256_sub_ps(iz0,jz0);
513 dx10 = _mm256_sub_ps(ix1,jx0);
514 dy10 = _mm256_sub_ps(iy1,jy0);
515 dz10 = _mm256_sub_ps(iz1,jz0);
516 dx20 = _mm256_sub_ps(ix2,jx0);
517 dy20 = _mm256_sub_ps(iy2,jy0);
518 dz20 = _mm256_sub_ps(iz2,jz0);
520 /* Calculate squared distance and things based on it */
521 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
522 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
523 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
525 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
526 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
527 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
529 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
530 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
531 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
533 /* Load parameters for j particles */
534 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
535 charge+jnrC+0,charge+jnrD+0,
536 charge+jnrE+0,charge+jnrF+0,
537 charge+jnrG+0,charge+jnrH+0);
538 vdwjidx0A = 2*vdwtype[jnrA+0];
539 vdwjidx0B = 2*vdwtype[jnrB+0];
540 vdwjidx0C = 2*vdwtype[jnrC+0];
541 vdwjidx0D = 2*vdwtype[jnrD+0];
542 vdwjidx0E = 2*vdwtype[jnrE+0];
543 vdwjidx0F = 2*vdwtype[jnrF+0];
544 vdwjidx0G = 2*vdwtype[jnrG+0];
545 vdwjidx0H = 2*vdwtype[jnrH+0];
547 fjx0 = _mm256_setzero_ps();
548 fjy0 = _mm256_setzero_ps();
549 fjz0 = _mm256_setzero_ps();
551 /**************************
552 * CALCULATE INTERACTIONS *
553 **************************/
555 if (gmx_mm256_any_lt(rsq00,rcutoff2))
558 r00 = _mm256_mul_ps(rsq00,rinv00);
559 r00 = _mm256_andnot_ps(dummy_mask,r00);
561 /* Compute parameters for interactions between i and j atoms */
562 qq00 = _mm256_mul_ps(iq0,jq0);
563 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
564 vdwioffsetptr0+vdwjidx0B,
565 vdwioffsetptr0+vdwjidx0C,
566 vdwioffsetptr0+vdwjidx0D,
567 vdwioffsetptr0+vdwjidx0E,
568 vdwioffsetptr0+vdwjidx0F,
569 vdwioffsetptr0+vdwjidx0G,
570 vdwioffsetptr0+vdwjidx0H,
573 /* Calculate table index by multiplying r with table scale and truncate to integer */
574 rt = _mm256_mul_ps(r00,vftabscale);
575 vfitab = _mm256_cvttps_epi32(rt);
576 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
577 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
578 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
579 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
580 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
581 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
583 /* REACTION-FIELD ELECTROSTATICS */
584 velec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
585 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
587 /* CUBIC SPLINE TABLE DISPERSION */
588 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
589 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
590 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
591 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
592 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
593 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
594 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
595 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
596 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
597 Heps = _mm256_mul_ps(vfeps,H);
598 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
599 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
600 vvdw6 = _mm256_mul_ps(c6_00,VV);
601 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
602 fvdw6 = _mm256_mul_ps(c6_00,FF);
604 /* CUBIC SPLINE TABLE REPULSION */
605 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
606 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
607 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
608 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
609 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
610 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
611 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
612 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
613 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
614 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
615 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
616 Heps = _mm256_mul_ps(vfeps,H);
617 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
618 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
619 vvdw12 = _mm256_mul_ps(c12_00,VV);
620 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
621 fvdw12 = _mm256_mul_ps(c12_00,FF);
622 vvdw = _mm256_add_ps(vvdw12,vvdw6);
623 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
625 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
627 /* Update potential sum for this i atom from the interaction with this j atom. */
628 velec = _mm256_and_ps(velec,cutoff_mask);
629 velec = _mm256_andnot_ps(dummy_mask,velec);
630 velecsum = _mm256_add_ps(velecsum,velec);
631 vvdw = _mm256_and_ps(vvdw,cutoff_mask);
632 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
633 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
635 fscal = _mm256_add_ps(felec,fvdw);
637 fscal = _mm256_and_ps(fscal,cutoff_mask);
639 fscal = _mm256_andnot_ps(dummy_mask,fscal);
641 /* Calculate temporary vectorial force */
642 tx = _mm256_mul_ps(fscal,dx00);
643 ty = _mm256_mul_ps(fscal,dy00);
644 tz = _mm256_mul_ps(fscal,dz00);
646 /* Update vectorial force */
647 fix0 = _mm256_add_ps(fix0,tx);
648 fiy0 = _mm256_add_ps(fiy0,ty);
649 fiz0 = _mm256_add_ps(fiz0,tz);
651 fjx0 = _mm256_add_ps(fjx0,tx);
652 fjy0 = _mm256_add_ps(fjy0,ty);
653 fjz0 = _mm256_add_ps(fjz0,tz);
657 /**************************
658 * CALCULATE INTERACTIONS *
659 **************************/
661 if (gmx_mm256_any_lt(rsq10,rcutoff2))
664 /* Compute parameters for interactions between i and j atoms */
665 qq10 = _mm256_mul_ps(iq1,jq0);
667 /* REACTION-FIELD ELECTROSTATICS */
668 velec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
669 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
671 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
673 /* Update potential sum for this i atom from the interaction with this j atom. */
674 velec = _mm256_and_ps(velec,cutoff_mask);
675 velec = _mm256_andnot_ps(dummy_mask,velec);
676 velecsum = _mm256_add_ps(velecsum,velec);
680 fscal = _mm256_and_ps(fscal,cutoff_mask);
682 fscal = _mm256_andnot_ps(dummy_mask,fscal);
684 /* Calculate temporary vectorial force */
685 tx = _mm256_mul_ps(fscal,dx10);
686 ty = _mm256_mul_ps(fscal,dy10);
687 tz = _mm256_mul_ps(fscal,dz10);
689 /* Update vectorial force */
690 fix1 = _mm256_add_ps(fix1,tx);
691 fiy1 = _mm256_add_ps(fiy1,ty);
692 fiz1 = _mm256_add_ps(fiz1,tz);
694 fjx0 = _mm256_add_ps(fjx0,tx);
695 fjy0 = _mm256_add_ps(fjy0,ty);
696 fjz0 = _mm256_add_ps(fjz0,tz);
700 /**************************
701 * CALCULATE INTERACTIONS *
702 **************************/
704 if (gmx_mm256_any_lt(rsq20,rcutoff2))
707 /* Compute parameters for interactions between i and j atoms */
708 qq20 = _mm256_mul_ps(iq2,jq0);
710 /* REACTION-FIELD ELECTROSTATICS */
711 velec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
712 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
714 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
716 /* Update potential sum for this i atom from the interaction with this j atom. */
717 velec = _mm256_and_ps(velec,cutoff_mask);
718 velec = _mm256_andnot_ps(dummy_mask,velec);
719 velecsum = _mm256_add_ps(velecsum,velec);
723 fscal = _mm256_and_ps(fscal,cutoff_mask);
725 fscal = _mm256_andnot_ps(dummy_mask,fscal);
727 /* Calculate temporary vectorial force */
728 tx = _mm256_mul_ps(fscal,dx20);
729 ty = _mm256_mul_ps(fscal,dy20);
730 tz = _mm256_mul_ps(fscal,dz20);
732 /* Update vectorial force */
733 fix2 = _mm256_add_ps(fix2,tx);
734 fiy2 = _mm256_add_ps(fiy2,ty);
735 fiz2 = _mm256_add_ps(fiz2,tz);
737 fjx0 = _mm256_add_ps(fjx0,tx);
738 fjy0 = _mm256_add_ps(fjy0,ty);
739 fjz0 = _mm256_add_ps(fjz0,tz);
743 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
744 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
745 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
746 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
747 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
748 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
749 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
750 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
752 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
754 /* Inner loop uses 148 flops */
757 /* End of innermost loop */
759 gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
760 f+i_coord_offset,fshift+i_shift_offset);
763 /* Update potential energies */
764 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
765 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
767 /* Increment number of inner iterations */
768 inneriter += j_index_end - j_index_start;
770 /* Outer loop uses 20 flops */
773 /* Increment number of outer iterations */
776 /* Update outer/inner flops */
778 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*148);
781 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_F_avx_256_single
782 * Electrostatics interaction: ReactionField
783 * VdW interaction: CubicSplineTable
784 * Geometry: Water3-Particle
785 * Calculate force/pot: Force
788 nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_F_avx_256_single
789 (t_nblist * gmx_restrict nlist,
790 rvec * gmx_restrict xx,
791 rvec * gmx_restrict ff,
792 t_forcerec * gmx_restrict fr,
793 t_mdatoms * gmx_restrict mdatoms,
794 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
795 t_nrnb * gmx_restrict nrnb)
797 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
798 * just 0 for non-waters.
799 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
800 * jnr indices corresponding to data put in the four positions in the SIMD register.
802 int i_shift_offset,i_coord_offset,outeriter,inneriter;
803 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
804 int jnrA,jnrB,jnrC,jnrD;
805 int jnrE,jnrF,jnrG,jnrH;
806 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
807 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
808 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
809 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
810 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
812 real *shiftvec,*fshift,*x,*f;
813 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
815 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
816 real * vdwioffsetptr0;
817 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
818 real * vdwioffsetptr1;
819 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
820 real * vdwioffsetptr2;
821 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
822 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
823 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
824 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
825 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
826 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
827 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
830 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
833 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
834 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
836 __m128i vfitab_lo,vfitab_hi;
837 __m128i ifour = _mm_set1_epi32(4);
838 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
840 __m256 dummy_mask,cutoff_mask;
841 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
842 __m256 one = _mm256_set1_ps(1.0);
843 __m256 two = _mm256_set1_ps(2.0);
849 jindex = nlist->jindex;
851 shiftidx = nlist->shift;
853 shiftvec = fr->shift_vec[0];
854 fshift = fr->fshift[0];
855 facel = _mm256_set1_ps(fr->epsfac);
856 charge = mdatoms->chargeA;
857 krf = _mm256_set1_ps(fr->ic->k_rf);
858 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
859 crf = _mm256_set1_ps(fr->ic->c_rf);
860 nvdwtype = fr->ntype;
862 vdwtype = mdatoms->typeA;
864 vftab = kernel_data->table_vdw->data;
865 vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
867 /* Setup water-specific parameters */
868 inr = nlist->iinr[0];
869 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
870 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
871 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
872 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
874 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
875 rcutoff_scalar = fr->rcoulomb;
876 rcutoff = _mm256_set1_ps(rcutoff_scalar);
877 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
879 /* Avoid stupid compiler warnings */
880 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
893 for(iidx=0;iidx<4*DIM;iidx++)
898 /* Start outer loop over neighborlists */
899 for(iidx=0; iidx<nri; iidx++)
901 /* Load shift vector for this list */
902 i_shift_offset = DIM*shiftidx[iidx];
904 /* Load limits for loop over neighbors */
905 j_index_start = jindex[iidx];
906 j_index_end = jindex[iidx+1];
908 /* Get outer coordinate index */
910 i_coord_offset = DIM*inr;
912 /* Load i particle coords and add shift vector */
913 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
914 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
916 fix0 = _mm256_setzero_ps();
917 fiy0 = _mm256_setzero_ps();
918 fiz0 = _mm256_setzero_ps();
919 fix1 = _mm256_setzero_ps();
920 fiy1 = _mm256_setzero_ps();
921 fiz1 = _mm256_setzero_ps();
922 fix2 = _mm256_setzero_ps();
923 fiy2 = _mm256_setzero_ps();
924 fiz2 = _mm256_setzero_ps();
926 /* Start inner kernel loop */
927 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
930 /* Get j neighbor index, and coordinate index */
939 j_coord_offsetA = DIM*jnrA;
940 j_coord_offsetB = DIM*jnrB;
941 j_coord_offsetC = DIM*jnrC;
942 j_coord_offsetD = DIM*jnrD;
943 j_coord_offsetE = DIM*jnrE;
944 j_coord_offsetF = DIM*jnrF;
945 j_coord_offsetG = DIM*jnrG;
946 j_coord_offsetH = DIM*jnrH;
948 /* load j atom coordinates */
949 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
950 x+j_coord_offsetC,x+j_coord_offsetD,
951 x+j_coord_offsetE,x+j_coord_offsetF,
952 x+j_coord_offsetG,x+j_coord_offsetH,
955 /* Calculate displacement vector */
956 dx00 = _mm256_sub_ps(ix0,jx0);
957 dy00 = _mm256_sub_ps(iy0,jy0);
958 dz00 = _mm256_sub_ps(iz0,jz0);
959 dx10 = _mm256_sub_ps(ix1,jx0);
960 dy10 = _mm256_sub_ps(iy1,jy0);
961 dz10 = _mm256_sub_ps(iz1,jz0);
962 dx20 = _mm256_sub_ps(ix2,jx0);
963 dy20 = _mm256_sub_ps(iy2,jy0);
964 dz20 = _mm256_sub_ps(iz2,jz0);
966 /* Calculate squared distance and things based on it */
967 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
968 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
969 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
971 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
972 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
973 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
975 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
976 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
977 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
979 /* Load parameters for j particles */
980 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
981 charge+jnrC+0,charge+jnrD+0,
982 charge+jnrE+0,charge+jnrF+0,
983 charge+jnrG+0,charge+jnrH+0);
984 vdwjidx0A = 2*vdwtype[jnrA+0];
985 vdwjidx0B = 2*vdwtype[jnrB+0];
986 vdwjidx0C = 2*vdwtype[jnrC+0];
987 vdwjidx0D = 2*vdwtype[jnrD+0];
988 vdwjidx0E = 2*vdwtype[jnrE+0];
989 vdwjidx0F = 2*vdwtype[jnrF+0];
990 vdwjidx0G = 2*vdwtype[jnrG+0];
991 vdwjidx0H = 2*vdwtype[jnrH+0];
993 fjx0 = _mm256_setzero_ps();
994 fjy0 = _mm256_setzero_ps();
995 fjz0 = _mm256_setzero_ps();
997 /**************************
998 * CALCULATE INTERACTIONS *
999 **************************/
1001 if (gmx_mm256_any_lt(rsq00,rcutoff2))
1004 r00 = _mm256_mul_ps(rsq00,rinv00);
1006 /* Compute parameters for interactions between i and j atoms */
1007 qq00 = _mm256_mul_ps(iq0,jq0);
1008 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1009 vdwioffsetptr0+vdwjidx0B,
1010 vdwioffsetptr0+vdwjidx0C,
1011 vdwioffsetptr0+vdwjidx0D,
1012 vdwioffsetptr0+vdwjidx0E,
1013 vdwioffsetptr0+vdwjidx0F,
1014 vdwioffsetptr0+vdwjidx0G,
1015 vdwioffsetptr0+vdwjidx0H,
1018 /* Calculate table index by multiplying r with table scale and truncate to integer */
1019 rt = _mm256_mul_ps(r00,vftabscale);
1020 vfitab = _mm256_cvttps_epi32(rt);
1021 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1022 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1023 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1024 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1025 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
1026 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
1028 /* REACTION-FIELD ELECTROSTATICS */
1029 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
1031 /* CUBIC SPLINE TABLE DISPERSION */
1032 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1033 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1034 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1035 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1036 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1037 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1038 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1039 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1040 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1041 Heps = _mm256_mul_ps(vfeps,H);
1042 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1043 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1044 fvdw6 = _mm256_mul_ps(c6_00,FF);
1046 /* CUBIC SPLINE TABLE REPULSION */
1047 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
1048 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
1049 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1050 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1051 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1052 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1053 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1054 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1055 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1056 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1057 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1058 Heps = _mm256_mul_ps(vfeps,H);
1059 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1060 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1061 fvdw12 = _mm256_mul_ps(c12_00,FF);
1062 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
1064 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
1066 fscal = _mm256_add_ps(felec,fvdw);
1068 fscal = _mm256_and_ps(fscal,cutoff_mask);
1070 /* Calculate temporary vectorial force */
1071 tx = _mm256_mul_ps(fscal,dx00);
1072 ty = _mm256_mul_ps(fscal,dy00);
1073 tz = _mm256_mul_ps(fscal,dz00);
1075 /* Update vectorial force */
1076 fix0 = _mm256_add_ps(fix0,tx);
1077 fiy0 = _mm256_add_ps(fiy0,ty);
1078 fiz0 = _mm256_add_ps(fiz0,tz);
1080 fjx0 = _mm256_add_ps(fjx0,tx);
1081 fjy0 = _mm256_add_ps(fjy0,ty);
1082 fjz0 = _mm256_add_ps(fjz0,tz);
1086 /**************************
1087 * CALCULATE INTERACTIONS *
1088 **************************/
1090 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1093 /* Compute parameters for interactions between i and j atoms */
1094 qq10 = _mm256_mul_ps(iq1,jq0);
1096 /* REACTION-FIELD ELECTROSTATICS */
1097 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
1099 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
1103 fscal = _mm256_and_ps(fscal,cutoff_mask);
1105 /* Calculate temporary vectorial force */
1106 tx = _mm256_mul_ps(fscal,dx10);
1107 ty = _mm256_mul_ps(fscal,dy10);
1108 tz = _mm256_mul_ps(fscal,dz10);
1110 /* Update vectorial force */
1111 fix1 = _mm256_add_ps(fix1,tx);
1112 fiy1 = _mm256_add_ps(fiy1,ty);
1113 fiz1 = _mm256_add_ps(fiz1,tz);
1115 fjx0 = _mm256_add_ps(fjx0,tx);
1116 fjy0 = _mm256_add_ps(fjy0,ty);
1117 fjz0 = _mm256_add_ps(fjz0,tz);
1121 /**************************
1122 * CALCULATE INTERACTIONS *
1123 **************************/
1125 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1128 /* Compute parameters for interactions between i and j atoms */
1129 qq20 = _mm256_mul_ps(iq2,jq0);
1131 /* REACTION-FIELD ELECTROSTATICS */
1132 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
1134 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
1138 fscal = _mm256_and_ps(fscal,cutoff_mask);
1140 /* Calculate temporary vectorial force */
1141 tx = _mm256_mul_ps(fscal,dx20);
1142 ty = _mm256_mul_ps(fscal,dy20);
1143 tz = _mm256_mul_ps(fscal,dz20);
1145 /* Update vectorial force */
1146 fix2 = _mm256_add_ps(fix2,tx);
1147 fiy2 = _mm256_add_ps(fiy2,ty);
1148 fiz2 = _mm256_add_ps(fiz2,tz);
1150 fjx0 = _mm256_add_ps(fjx0,tx);
1151 fjy0 = _mm256_add_ps(fjy0,ty);
1152 fjz0 = _mm256_add_ps(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;
1160 fjptrE = f+j_coord_offsetE;
1161 fjptrF = f+j_coord_offsetF;
1162 fjptrG = f+j_coord_offsetG;
1163 fjptrH = f+j_coord_offsetH;
1165 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1167 /* Inner loop uses 120 flops */
1170 if(jidx<j_index_end)
1173 /* Get j neighbor index, and coordinate index */
1174 jnrlistA = jjnr[jidx];
1175 jnrlistB = jjnr[jidx+1];
1176 jnrlistC = jjnr[jidx+2];
1177 jnrlistD = jjnr[jidx+3];
1178 jnrlistE = jjnr[jidx+4];
1179 jnrlistF = jjnr[jidx+5];
1180 jnrlistG = jjnr[jidx+6];
1181 jnrlistH = jjnr[jidx+7];
1182 /* Sign of each element will be negative for non-real atoms.
1183 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1184 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1186 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1187 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1189 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1190 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1191 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1192 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1193 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
1194 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
1195 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
1196 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
1197 j_coord_offsetA = DIM*jnrA;
1198 j_coord_offsetB = DIM*jnrB;
1199 j_coord_offsetC = DIM*jnrC;
1200 j_coord_offsetD = DIM*jnrD;
1201 j_coord_offsetE = DIM*jnrE;
1202 j_coord_offsetF = DIM*jnrF;
1203 j_coord_offsetG = DIM*jnrG;
1204 j_coord_offsetH = DIM*jnrH;
1206 /* load j atom coordinates */
1207 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1208 x+j_coord_offsetC,x+j_coord_offsetD,
1209 x+j_coord_offsetE,x+j_coord_offsetF,
1210 x+j_coord_offsetG,x+j_coord_offsetH,
1213 /* Calculate displacement vector */
1214 dx00 = _mm256_sub_ps(ix0,jx0);
1215 dy00 = _mm256_sub_ps(iy0,jy0);
1216 dz00 = _mm256_sub_ps(iz0,jz0);
1217 dx10 = _mm256_sub_ps(ix1,jx0);
1218 dy10 = _mm256_sub_ps(iy1,jy0);
1219 dz10 = _mm256_sub_ps(iz1,jz0);
1220 dx20 = _mm256_sub_ps(ix2,jx0);
1221 dy20 = _mm256_sub_ps(iy2,jy0);
1222 dz20 = _mm256_sub_ps(iz2,jz0);
1224 /* Calculate squared distance and things based on it */
1225 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1226 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1227 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1229 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
1230 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
1231 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
1233 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
1234 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
1235 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
1237 /* Load parameters for j particles */
1238 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1239 charge+jnrC+0,charge+jnrD+0,
1240 charge+jnrE+0,charge+jnrF+0,
1241 charge+jnrG+0,charge+jnrH+0);
1242 vdwjidx0A = 2*vdwtype[jnrA+0];
1243 vdwjidx0B = 2*vdwtype[jnrB+0];
1244 vdwjidx0C = 2*vdwtype[jnrC+0];
1245 vdwjidx0D = 2*vdwtype[jnrD+0];
1246 vdwjidx0E = 2*vdwtype[jnrE+0];
1247 vdwjidx0F = 2*vdwtype[jnrF+0];
1248 vdwjidx0G = 2*vdwtype[jnrG+0];
1249 vdwjidx0H = 2*vdwtype[jnrH+0];
1251 fjx0 = _mm256_setzero_ps();
1252 fjy0 = _mm256_setzero_ps();
1253 fjz0 = _mm256_setzero_ps();
1255 /**************************
1256 * CALCULATE INTERACTIONS *
1257 **************************/
1259 if (gmx_mm256_any_lt(rsq00,rcutoff2))
1262 r00 = _mm256_mul_ps(rsq00,rinv00);
1263 r00 = _mm256_andnot_ps(dummy_mask,r00);
1265 /* Compute parameters for interactions between i and j atoms */
1266 qq00 = _mm256_mul_ps(iq0,jq0);
1267 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1268 vdwioffsetptr0+vdwjidx0B,
1269 vdwioffsetptr0+vdwjidx0C,
1270 vdwioffsetptr0+vdwjidx0D,
1271 vdwioffsetptr0+vdwjidx0E,
1272 vdwioffsetptr0+vdwjidx0F,
1273 vdwioffsetptr0+vdwjidx0G,
1274 vdwioffsetptr0+vdwjidx0H,
1277 /* Calculate table index by multiplying r with table scale and truncate to integer */
1278 rt = _mm256_mul_ps(r00,vftabscale);
1279 vfitab = _mm256_cvttps_epi32(rt);
1280 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1281 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1282 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1283 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1284 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
1285 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
1287 /* REACTION-FIELD ELECTROSTATICS */
1288 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
1290 /* CUBIC SPLINE TABLE DISPERSION */
1291 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1292 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1293 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1294 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1295 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1296 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1297 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1298 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1299 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1300 Heps = _mm256_mul_ps(vfeps,H);
1301 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1302 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1303 fvdw6 = _mm256_mul_ps(c6_00,FF);
1305 /* CUBIC SPLINE TABLE REPULSION */
1306 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
1307 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
1308 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1309 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1310 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1311 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1312 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1313 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1314 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1315 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1316 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1317 Heps = _mm256_mul_ps(vfeps,H);
1318 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1319 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1320 fvdw12 = _mm256_mul_ps(c12_00,FF);
1321 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
1323 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
1325 fscal = _mm256_add_ps(felec,fvdw);
1327 fscal = _mm256_and_ps(fscal,cutoff_mask);
1329 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1331 /* Calculate temporary vectorial force */
1332 tx = _mm256_mul_ps(fscal,dx00);
1333 ty = _mm256_mul_ps(fscal,dy00);
1334 tz = _mm256_mul_ps(fscal,dz00);
1336 /* Update vectorial force */
1337 fix0 = _mm256_add_ps(fix0,tx);
1338 fiy0 = _mm256_add_ps(fiy0,ty);
1339 fiz0 = _mm256_add_ps(fiz0,tz);
1341 fjx0 = _mm256_add_ps(fjx0,tx);
1342 fjy0 = _mm256_add_ps(fjy0,ty);
1343 fjz0 = _mm256_add_ps(fjz0,tz);
1347 /**************************
1348 * CALCULATE INTERACTIONS *
1349 **************************/
1351 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1354 /* Compute parameters for interactions between i and j atoms */
1355 qq10 = _mm256_mul_ps(iq1,jq0);
1357 /* REACTION-FIELD ELECTROSTATICS */
1358 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
1360 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
1364 fscal = _mm256_and_ps(fscal,cutoff_mask);
1366 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1368 /* Calculate temporary vectorial force */
1369 tx = _mm256_mul_ps(fscal,dx10);
1370 ty = _mm256_mul_ps(fscal,dy10);
1371 tz = _mm256_mul_ps(fscal,dz10);
1373 /* Update vectorial force */
1374 fix1 = _mm256_add_ps(fix1,tx);
1375 fiy1 = _mm256_add_ps(fiy1,ty);
1376 fiz1 = _mm256_add_ps(fiz1,tz);
1378 fjx0 = _mm256_add_ps(fjx0,tx);
1379 fjy0 = _mm256_add_ps(fjy0,ty);
1380 fjz0 = _mm256_add_ps(fjz0,tz);
1384 /**************************
1385 * CALCULATE INTERACTIONS *
1386 **************************/
1388 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1391 /* Compute parameters for interactions between i and j atoms */
1392 qq20 = _mm256_mul_ps(iq2,jq0);
1394 /* REACTION-FIELD ELECTROSTATICS */
1395 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
1397 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
1401 fscal = _mm256_and_ps(fscal,cutoff_mask);
1403 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1405 /* Calculate temporary vectorial force */
1406 tx = _mm256_mul_ps(fscal,dx20);
1407 ty = _mm256_mul_ps(fscal,dy20);
1408 tz = _mm256_mul_ps(fscal,dz20);
1410 /* Update vectorial force */
1411 fix2 = _mm256_add_ps(fix2,tx);
1412 fiy2 = _mm256_add_ps(fiy2,ty);
1413 fiz2 = _mm256_add_ps(fiz2,tz);
1415 fjx0 = _mm256_add_ps(fjx0,tx);
1416 fjy0 = _mm256_add_ps(fjy0,ty);
1417 fjz0 = _mm256_add_ps(fjz0,tz);
1421 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1422 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1423 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1424 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1425 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1426 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1427 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1428 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1430 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1432 /* Inner loop uses 121 flops */
1435 /* End of innermost loop */
1437 gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1438 f+i_coord_offset,fshift+i_shift_offset);
1440 /* Increment number of inner iterations */
1441 inneriter += j_index_end - j_index_start;
1443 /* Outer loop uses 18 flops */
1446 /* Increment number of outer iterations */
1449 /* Update outer/inner flops */
1451 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*121);