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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_ElecRF_VdwCSTab_GeomW4P1_VF_avx_256_single
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: CubicSplineTable
54 * Geometry: Water4-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRF_VdwCSTab_GeomW4P1_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 real * vdwioffsetptr3;
93 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
94 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
95 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
96 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
97 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
98 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
99 __m256 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
100 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
103 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
106 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
107 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
109 __m128i vfitab_lo,vfitab_hi;
110 __m128i ifour = _mm_set1_epi32(4);
111 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
113 __m256 dummy_mask,cutoff_mask;
114 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
115 __m256 one = _mm256_set1_ps(1.0);
116 __m256 two = _mm256_set1_ps(2.0);
122 jindex = nlist->jindex;
124 shiftidx = nlist->shift;
126 shiftvec = fr->shift_vec[0];
127 fshift = fr->fshift[0];
128 facel = _mm256_set1_ps(fr->epsfac);
129 charge = mdatoms->chargeA;
130 krf = _mm256_set1_ps(fr->ic->k_rf);
131 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
132 crf = _mm256_set1_ps(fr->ic->c_rf);
133 nvdwtype = fr->ntype;
135 vdwtype = mdatoms->typeA;
137 vftab = kernel_data->table_vdw->data;
138 vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
140 /* Setup water-specific parameters */
141 inr = nlist->iinr[0];
142 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
143 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
144 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
145 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
147 /* Avoid stupid compiler warnings */
148 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
161 for(iidx=0;iidx<4*DIM;iidx++)
166 /* Start outer loop over neighborlists */
167 for(iidx=0; iidx<nri; iidx++)
169 /* Load shift vector for this list */
170 i_shift_offset = DIM*shiftidx[iidx];
172 /* Load limits for loop over neighbors */
173 j_index_start = jindex[iidx];
174 j_index_end = jindex[iidx+1];
176 /* Get outer coordinate index */
178 i_coord_offset = DIM*inr;
180 /* Load i particle coords and add shift vector */
181 gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
182 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
184 fix0 = _mm256_setzero_ps();
185 fiy0 = _mm256_setzero_ps();
186 fiz0 = _mm256_setzero_ps();
187 fix1 = _mm256_setzero_ps();
188 fiy1 = _mm256_setzero_ps();
189 fiz1 = _mm256_setzero_ps();
190 fix2 = _mm256_setzero_ps();
191 fiy2 = _mm256_setzero_ps();
192 fiz2 = _mm256_setzero_ps();
193 fix3 = _mm256_setzero_ps();
194 fiy3 = _mm256_setzero_ps();
195 fiz3 = _mm256_setzero_ps();
197 /* Reset potential sums */
198 velecsum = _mm256_setzero_ps();
199 vvdwsum = _mm256_setzero_ps();
201 /* Start inner kernel loop */
202 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
205 /* Get j neighbor index, and coordinate index */
214 j_coord_offsetA = DIM*jnrA;
215 j_coord_offsetB = DIM*jnrB;
216 j_coord_offsetC = DIM*jnrC;
217 j_coord_offsetD = DIM*jnrD;
218 j_coord_offsetE = DIM*jnrE;
219 j_coord_offsetF = DIM*jnrF;
220 j_coord_offsetG = DIM*jnrG;
221 j_coord_offsetH = DIM*jnrH;
223 /* load j atom coordinates */
224 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
225 x+j_coord_offsetC,x+j_coord_offsetD,
226 x+j_coord_offsetE,x+j_coord_offsetF,
227 x+j_coord_offsetG,x+j_coord_offsetH,
230 /* Calculate displacement vector */
231 dx00 = _mm256_sub_ps(ix0,jx0);
232 dy00 = _mm256_sub_ps(iy0,jy0);
233 dz00 = _mm256_sub_ps(iz0,jz0);
234 dx10 = _mm256_sub_ps(ix1,jx0);
235 dy10 = _mm256_sub_ps(iy1,jy0);
236 dz10 = _mm256_sub_ps(iz1,jz0);
237 dx20 = _mm256_sub_ps(ix2,jx0);
238 dy20 = _mm256_sub_ps(iy2,jy0);
239 dz20 = _mm256_sub_ps(iz2,jz0);
240 dx30 = _mm256_sub_ps(ix3,jx0);
241 dy30 = _mm256_sub_ps(iy3,jy0);
242 dz30 = _mm256_sub_ps(iz3,jz0);
244 /* Calculate squared distance and things based on it */
245 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
246 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
247 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
248 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
250 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
251 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
252 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
253 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
255 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
256 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
257 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
259 /* Load parameters for j particles */
260 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
261 charge+jnrC+0,charge+jnrD+0,
262 charge+jnrE+0,charge+jnrF+0,
263 charge+jnrG+0,charge+jnrH+0);
264 vdwjidx0A = 2*vdwtype[jnrA+0];
265 vdwjidx0B = 2*vdwtype[jnrB+0];
266 vdwjidx0C = 2*vdwtype[jnrC+0];
267 vdwjidx0D = 2*vdwtype[jnrD+0];
268 vdwjidx0E = 2*vdwtype[jnrE+0];
269 vdwjidx0F = 2*vdwtype[jnrF+0];
270 vdwjidx0G = 2*vdwtype[jnrG+0];
271 vdwjidx0H = 2*vdwtype[jnrH+0];
273 fjx0 = _mm256_setzero_ps();
274 fjy0 = _mm256_setzero_ps();
275 fjz0 = _mm256_setzero_ps();
277 /**************************
278 * CALCULATE INTERACTIONS *
279 **************************/
281 r00 = _mm256_mul_ps(rsq00,rinv00);
283 /* Compute parameters for interactions between i and j atoms */
284 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
285 vdwioffsetptr0+vdwjidx0B,
286 vdwioffsetptr0+vdwjidx0C,
287 vdwioffsetptr0+vdwjidx0D,
288 vdwioffsetptr0+vdwjidx0E,
289 vdwioffsetptr0+vdwjidx0F,
290 vdwioffsetptr0+vdwjidx0G,
291 vdwioffsetptr0+vdwjidx0H,
294 /* Calculate table index by multiplying r with table scale and truncate to integer */
295 rt = _mm256_mul_ps(r00,vftabscale);
296 vfitab = _mm256_cvttps_epi32(rt);
297 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
298 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
299 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
300 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
301 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
302 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
304 /* CUBIC SPLINE TABLE DISPERSION */
305 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
306 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
307 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
308 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
309 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
310 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
311 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
312 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
313 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
314 Heps = _mm256_mul_ps(vfeps,H);
315 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
316 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
317 vvdw6 = _mm256_mul_ps(c6_00,VV);
318 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
319 fvdw6 = _mm256_mul_ps(c6_00,FF);
321 /* CUBIC SPLINE TABLE REPULSION */
322 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
323 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
324 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
325 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
326 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
327 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
328 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
329 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
330 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
331 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
332 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
333 Heps = _mm256_mul_ps(vfeps,H);
334 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
335 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
336 vvdw12 = _mm256_mul_ps(c12_00,VV);
337 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
338 fvdw12 = _mm256_mul_ps(c12_00,FF);
339 vvdw = _mm256_add_ps(vvdw12,vvdw6);
340 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
342 /* Update potential sum for this i atom from the interaction with this j atom. */
343 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
347 /* Calculate temporary vectorial force */
348 tx = _mm256_mul_ps(fscal,dx00);
349 ty = _mm256_mul_ps(fscal,dy00);
350 tz = _mm256_mul_ps(fscal,dz00);
352 /* Update vectorial force */
353 fix0 = _mm256_add_ps(fix0,tx);
354 fiy0 = _mm256_add_ps(fiy0,ty);
355 fiz0 = _mm256_add_ps(fiz0,tz);
357 fjx0 = _mm256_add_ps(fjx0,tx);
358 fjy0 = _mm256_add_ps(fjy0,ty);
359 fjz0 = _mm256_add_ps(fjz0,tz);
361 /**************************
362 * CALCULATE INTERACTIONS *
363 **************************/
365 /* Compute parameters for interactions between i and j atoms */
366 qq10 = _mm256_mul_ps(iq1,jq0);
368 /* REACTION-FIELD ELECTROSTATICS */
369 velec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
370 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
372 /* Update potential sum for this i atom from the interaction with this j atom. */
373 velecsum = _mm256_add_ps(velecsum,velec);
377 /* Calculate temporary vectorial force */
378 tx = _mm256_mul_ps(fscal,dx10);
379 ty = _mm256_mul_ps(fscal,dy10);
380 tz = _mm256_mul_ps(fscal,dz10);
382 /* Update vectorial force */
383 fix1 = _mm256_add_ps(fix1,tx);
384 fiy1 = _mm256_add_ps(fiy1,ty);
385 fiz1 = _mm256_add_ps(fiz1,tz);
387 fjx0 = _mm256_add_ps(fjx0,tx);
388 fjy0 = _mm256_add_ps(fjy0,ty);
389 fjz0 = _mm256_add_ps(fjz0,tz);
391 /**************************
392 * CALCULATE INTERACTIONS *
393 **************************/
395 /* Compute parameters for interactions between i and j atoms */
396 qq20 = _mm256_mul_ps(iq2,jq0);
398 /* REACTION-FIELD ELECTROSTATICS */
399 velec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
400 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
402 /* Update potential sum for this i atom from the interaction with this j atom. */
403 velecsum = _mm256_add_ps(velecsum,velec);
407 /* Calculate temporary vectorial force */
408 tx = _mm256_mul_ps(fscal,dx20);
409 ty = _mm256_mul_ps(fscal,dy20);
410 tz = _mm256_mul_ps(fscal,dz20);
412 /* Update vectorial force */
413 fix2 = _mm256_add_ps(fix2,tx);
414 fiy2 = _mm256_add_ps(fiy2,ty);
415 fiz2 = _mm256_add_ps(fiz2,tz);
417 fjx0 = _mm256_add_ps(fjx0,tx);
418 fjy0 = _mm256_add_ps(fjy0,ty);
419 fjz0 = _mm256_add_ps(fjz0,tz);
421 /**************************
422 * CALCULATE INTERACTIONS *
423 **************************/
425 /* Compute parameters for interactions between i and j atoms */
426 qq30 = _mm256_mul_ps(iq3,jq0);
428 /* REACTION-FIELD ELECTROSTATICS */
429 velec = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_add_ps(rinv30,_mm256_mul_ps(krf,rsq30)),crf));
430 felec = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_mul_ps(rinv30,rinvsq30),krf2));
432 /* Update potential sum for this i atom from the interaction with this j atom. */
433 velecsum = _mm256_add_ps(velecsum,velec);
437 /* Calculate temporary vectorial force */
438 tx = _mm256_mul_ps(fscal,dx30);
439 ty = _mm256_mul_ps(fscal,dy30);
440 tz = _mm256_mul_ps(fscal,dz30);
442 /* Update vectorial force */
443 fix3 = _mm256_add_ps(fix3,tx);
444 fiy3 = _mm256_add_ps(fiy3,ty);
445 fiz3 = _mm256_add_ps(fiz3,tz);
447 fjx0 = _mm256_add_ps(fjx0,tx);
448 fjy0 = _mm256_add_ps(fjy0,ty);
449 fjz0 = _mm256_add_ps(fjz0,tz);
451 fjptrA = f+j_coord_offsetA;
452 fjptrB = f+j_coord_offsetB;
453 fjptrC = f+j_coord_offsetC;
454 fjptrD = f+j_coord_offsetD;
455 fjptrE = f+j_coord_offsetE;
456 fjptrF = f+j_coord_offsetF;
457 fjptrG = f+j_coord_offsetG;
458 fjptrH = f+j_coord_offsetH;
460 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
462 /* Inner loop uses 155 flops */
468 /* Get j neighbor index, and coordinate index */
469 jnrlistA = jjnr[jidx];
470 jnrlistB = jjnr[jidx+1];
471 jnrlistC = jjnr[jidx+2];
472 jnrlistD = jjnr[jidx+3];
473 jnrlistE = jjnr[jidx+4];
474 jnrlistF = jjnr[jidx+5];
475 jnrlistG = jjnr[jidx+6];
476 jnrlistH = jjnr[jidx+7];
477 /* Sign of each element will be negative for non-real atoms.
478 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
479 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
481 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
482 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
484 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
485 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
486 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
487 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
488 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
489 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
490 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
491 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
492 j_coord_offsetA = DIM*jnrA;
493 j_coord_offsetB = DIM*jnrB;
494 j_coord_offsetC = DIM*jnrC;
495 j_coord_offsetD = DIM*jnrD;
496 j_coord_offsetE = DIM*jnrE;
497 j_coord_offsetF = DIM*jnrF;
498 j_coord_offsetG = DIM*jnrG;
499 j_coord_offsetH = DIM*jnrH;
501 /* load j atom coordinates */
502 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
503 x+j_coord_offsetC,x+j_coord_offsetD,
504 x+j_coord_offsetE,x+j_coord_offsetF,
505 x+j_coord_offsetG,x+j_coord_offsetH,
508 /* Calculate displacement vector */
509 dx00 = _mm256_sub_ps(ix0,jx0);
510 dy00 = _mm256_sub_ps(iy0,jy0);
511 dz00 = _mm256_sub_ps(iz0,jz0);
512 dx10 = _mm256_sub_ps(ix1,jx0);
513 dy10 = _mm256_sub_ps(iy1,jy0);
514 dz10 = _mm256_sub_ps(iz1,jz0);
515 dx20 = _mm256_sub_ps(ix2,jx0);
516 dy20 = _mm256_sub_ps(iy2,jy0);
517 dz20 = _mm256_sub_ps(iz2,jz0);
518 dx30 = _mm256_sub_ps(ix3,jx0);
519 dy30 = _mm256_sub_ps(iy3,jy0);
520 dz30 = _mm256_sub_ps(iz3,jz0);
522 /* Calculate squared distance and things based on it */
523 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
524 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
525 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
526 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
528 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
529 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
530 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
531 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
533 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
534 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
535 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
537 /* Load parameters for j particles */
538 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
539 charge+jnrC+0,charge+jnrD+0,
540 charge+jnrE+0,charge+jnrF+0,
541 charge+jnrG+0,charge+jnrH+0);
542 vdwjidx0A = 2*vdwtype[jnrA+0];
543 vdwjidx0B = 2*vdwtype[jnrB+0];
544 vdwjidx0C = 2*vdwtype[jnrC+0];
545 vdwjidx0D = 2*vdwtype[jnrD+0];
546 vdwjidx0E = 2*vdwtype[jnrE+0];
547 vdwjidx0F = 2*vdwtype[jnrF+0];
548 vdwjidx0G = 2*vdwtype[jnrG+0];
549 vdwjidx0H = 2*vdwtype[jnrH+0];
551 fjx0 = _mm256_setzero_ps();
552 fjy0 = _mm256_setzero_ps();
553 fjz0 = _mm256_setzero_ps();
555 /**************************
556 * CALCULATE INTERACTIONS *
557 **************************/
559 r00 = _mm256_mul_ps(rsq00,rinv00);
560 r00 = _mm256_andnot_ps(dummy_mask,r00);
562 /* Compute parameters for interactions between i and j atoms */
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 /* CUBIC SPLINE TABLE DISPERSION */
584 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
585 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
586 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
587 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
588 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
589 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
590 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
591 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
592 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
593 Heps = _mm256_mul_ps(vfeps,H);
594 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
595 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
596 vvdw6 = _mm256_mul_ps(c6_00,VV);
597 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
598 fvdw6 = _mm256_mul_ps(c6_00,FF);
600 /* CUBIC SPLINE TABLE REPULSION */
601 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
602 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
603 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
604 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
605 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
606 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
607 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
608 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
609 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
610 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
611 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
612 Heps = _mm256_mul_ps(vfeps,H);
613 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
614 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
615 vvdw12 = _mm256_mul_ps(c12_00,VV);
616 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
617 fvdw12 = _mm256_mul_ps(c12_00,FF);
618 vvdw = _mm256_add_ps(vvdw12,vvdw6);
619 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
621 /* Update potential sum for this i atom from the interaction with this j atom. */
622 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
623 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
627 fscal = _mm256_andnot_ps(dummy_mask,fscal);
629 /* Calculate temporary vectorial force */
630 tx = _mm256_mul_ps(fscal,dx00);
631 ty = _mm256_mul_ps(fscal,dy00);
632 tz = _mm256_mul_ps(fscal,dz00);
634 /* Update vectorial force */
635 fix0 = _mm256_add_ps(fix0,tx);
636 fiy0 = _mm256_add_ps(fiy0,ty);
637 fiz0 = _mm256_add_ps(fiz0,tz);
639 fjx0 = _mm256_add_ps(fjx0,tx);
640 fjy0 = _mm256_add_ps(fjy0,ty);
641 fjz0 = _mm256_add_ps(fjz0,tz);
643 /**************************
644 * CALCULATE INTERACTIONS *
645 **************************/
647 /* Compute parameters for interactions between i and j atoms */
648 qq10 = _mm256_mul_ps(iq1,jq0);
650 /* REACTION-FIELD ELECTROSTATICS */
651 velec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
652 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
654 /* Update potential sum for this i atom from the interaction with this j atom. */
655 velec = _mm256_andnot_ps(dummy_mask,velec);
656 velecsum = _mm256_add_ps(velecsum,velec);
660 fscal = _mm256_andnot_ps(dummy_mask,fscal);
662 /* Calculate temporary vectorial force */
663 tx = _mm256_mul_ps(fscal,dx10);
664 ty = _mm256_mul_ps(fscal,dy10);
665 tz = _mm256_mul_ps(fscal,dz10);
667 /* Update vectorial force */
668 fix1 = _mm256_add_ps(fix1,tx);
669 fiy1 = _mm256_add_ps(fiy1,ty);
670 fiz1 = _mm256_add_ps(fiz1,tz);
672 fjx0 = _mm256_add_ps(fjx0,tx);
673 fjy0 = _mm256_add_ps(fjy0,ty);
674 fjz0 = _mm256_add_ps(fjz0,tz);
676 /**************************
677 * CALCULATE INTERACTIONS *
678 **************************/
680 /* Compute parameters for interactions between i and j atoms */
681 qq20 = _mm256_mul_ps(iq2,jq0);
683 /* REACTION-FIELD ELECTROSTATICS */
684 velec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
685 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
687 /* Update potential sum for this i atom from the interaction with this j atom. */
688 velec = _mm256_andnot_ps(dummy_mask,velec);
689 velecsum = _mm256_add_ps(velecsum,velec);
693 fscal = _mm256_andnot_ps(dummy_mask,fscal);
695 /* Calculate temporary vectorial force */
696 tx = _mm256_mul_ps(fscal,dx20);
697 ty = _mm256_mul_ps(fscal,dy20);
698 tz = _mm256_mul_ps(fscal,dz20);
700 /* Update vectorial force */
701 fix2 = _mm256_add_ps(fix2,tx);
702 fiy2 = _mm256_add_ps(fiy2,ty);
703 fiz2 = _mm256_add_ps(fiz2,tz);
705 fjx0 = _mm256_add_ps(fjx0,tx);
706 fjy0 = _mm256_add_ps(fjy0,ty);
707 fjz0 = _mm256_add_ps(fjz0,tz);
709 /**************************
710 * CALCULATE INTERACTIONS *
711 **************************/
713 /* Compute parameters for interactions between i and j atoms */
714 qq30 = _mm256_mul_ps(iq3,jq0);
716 /* REACTION-FIELD ELECTROSTATICS */
717 velec = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_add_ps(rinv30,_mm256_mul_ps(krf,rsq30)),crf));
718 felec = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_mul_ps(rinv30,rinvsq30),krf2));
720 /* Update potential sum for this i atom from the interaction with this j atom. */
721 velec = _mm256_andnot_ps(dummy_mask,velec);
722 velecsum = _mm256_add_ps(velecsum,velec);
726 fscal = _mm256_andnot_ps(dummy_mask,fscal);
728 /* Calculate temporary vectorial force */
729 tx = _mm256_mul_ps(fscal,dx30);
730 ty = _mm256_mul_ps(fscal,dy30);
731 tz = _mm256_mul_ps(fscal,dz30);
733 /* Update vectorial force */
734 fix3 = _mm256_add_ps(fix3,tx);
735 fiy3 = _mm256_add_ps(fiy3,ty);
736 fiz3 = _mm256_add_ps(fiz3,tz);
738 fjx0 = _mm256_add_ps(fjx0,tx);
739 fjy0 = _mm256_add_ps(fjy0,ty);
740 fjz0 = _mm256_add_ps(fjz0,tz);
742 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
743 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
744 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
745 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
746 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
747 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
748 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
749 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
751 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
753 /* Inner loop uses 156 flops */
756 /* End of innermost loop */
758 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
759 f+i_coord_offset,fshift+i_shift_offset);
762 /* Update potential energies */
763 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
764 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
766 /* Increment number of inner iterations */
767 inneriter += j_index_end - j_index_start;
769 /* Outer loop uses 26 flops */
772 /* Increment number of outer iterations */
775 /* Update outer/inner flops */
777 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*156);
780 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW4P1_F_avx_256_single
781 * Electrostatics interaction: ReactionField
782 * VdW interaction: CubicSplineTable
783 * Geometry: Water4-Particle
784 * Calculate force/pot: Force
787 nb_kernel_ElecRF_VdwCSTab_GeomW4P1_F_avx_256_single
788 (t_nblist * gmx_restrict nlist,
789 rvec * gmx_restrict xx,
790 rvec * gmx_restrict ff,
791 t_forcerec * gmx_restrict fr,
792 t_mdatoms * gmx_restrict mdatoms,
793 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
794 t_nrnb * gmx_restrict nrnb)
796 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
797 * just 0 for non-waters.
798 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
799 * jnr indices corresponding to data put in the four positions in the SIMD register.
801 int i_shift_offset,i_coord_offset,outeriter,inneriter;
802 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
803 int jnrA,jnrB,jnrC,jnrD;
804 int jnrE,jnrF,jnrG,jnrH;
805 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
806 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
807 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
808 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
809 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
811 real *shiftvec,*fshift,*x,*f;
812 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
814 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
815 real * vdwioffsetptr0;
816 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
817 real * vdwioffsetptr1;
818 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
819 real * vdwioffsetptr2;
820 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
821 real * vdwioffsetptr3;
822 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
823 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
824 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
825 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
826 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
827 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
828 __m256 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
829 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
832 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
835 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
836 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
838 __m128i vfitab_lo,vfitab_hi;
839 __m128i ifour = _mm_set1_epi32(4);
840 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
842 __m256 dummy_mask,cutoff_mask;
843 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
844 __m256 one = _mm256_set1_ps(1.0);
845 __m256 two = _mm256_set1_ps(2.0);
851 jindex = nlist->jindex;
853 shiftidx = nlist->shift;
855 shiftvec = fr->shift_vec[0];
856 fshift = fr->fshift[0];
857 facel = _mm256_set1_ps(fr->epsfac);
858 charge = mdatoms->chargeA;
859 krf = _mm256_set1_ps(fr->ic->k_rf);
860 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
861 crf = _mm256_set1_ps(fr->ic->c_rf);
862 nvdwtype = fr->ntype;
864 vdwtype = mdatoms->typeA;
866 vftab = kernel_data->table_vdw->data;
867 vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
869 /* Setup water-specific parameters */
870 inr = nlist->iinr[0];
871 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
872 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
873 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
874 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
876 /* Avoid stupid compiler warnings */
877 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
890 for(iidx=0;iidx<4*DIM;iidx++)
895 /* Start outer loop over neighborlists */
896 for(iidx=0; iidx<nri; iidx++)
898 /* Load shift vector for this list */
899 i_shift_offset = DIM*shiftidx[iidx];
901 /* Load limits for loop over neighbors */
902 j_index_start = jindex[iidx];
903 j_index_end = jindex[iidx+1];
905 /* Get outer coordinate index */
907 i_coord_offset = DIM*inr;
909 /* Load i particle coords and add shift vector */
910 gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
911 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
913 fix0 = _mm256_setzero_ps();
914 fiy0 = _mm256_setzero_ps();
915 fiz0 = _mm256_setzero_ps();
916 fix1 = _mm256_setzero_ps();
917 fiy1 = _mm256_setzero_ps();
918 fiz1 = _mm256_setzero_ps();
919 fix2 = _mm256_setzero_ps();
920 fiy2 = _mm256_setzero_ps();
921 fiz2 = _mm256_setzero_ps();
922 fix3 = _mm256_setzero_ps();
923 fiy3 = _mm256_setzero_ps();
924 fiz3 = _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);
965 dx30 = _mm256_sub_ps(ix3,jx0);
966 dy30 = _mm256_sub_ps(iy3,jy0);
967 dz30 = _mm256_sub_ps(iz3,jz0);
969 /* Calculate squared distance and things based on it */
970 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
971 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
972 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
973 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
975 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
976 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
977 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
978 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
980 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
981 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
982 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
984 /* Load parameters for j particles */
985 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
986 charge+jnrC+0,charge+jnrD+0,
987 charge+jnrE+0,charge+jnrF+0,
988 charge+jnrG+0,charge+jnrH+0);
989 vdwjidx0A = 2*vdwtype[jnrA+0];
990 vdwjidx0B = 2*vdwtype[jnrB+0];
991 vdwjidx0C = 2*vdwtype[jnrC+0];
992 vdwjidx0D = 2*vdwtype[jnrD+0];
993 vdwjidx0E = 2*vdwtype[jnrE+0];
994 vdwjidx0F = 2*vdwtype[jnrF+0];
995 vdwjidx0G = 2*vdwtype[jnrG+0];
996 vdwjidx0H = 2*vdwtype[jnrH+0];
998 fjx0 = _mm256_setzero_ps();
999 fjy0 = _mm256_setzero_ps();
1000 fjz0 = _mm256_setzero_ps();
1002 /**************************
1003 * CALCULATE INTERACTIONS *
1004 **************************/
1006 r00 = _mm256_mul_ps(rsq00,rinv00);
1008 /* Compute parameters for interactions between i and j atoms */
1009 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1010 vdwioffsetptr0+vdwjidx0B,
1011 vdwioffsetptr0+vdwjidx0C,
1012 vdwioffsetptr0+vdwjidx0D,
1013 vdwioffsetptr0+vdwjidx0E,
1014 vdwioffsetptr0+vdwjidx0F,
1015 vdwioffsetptr0+vdwjidx0G,
1016 vdwioffsetptr0+vdwjidx0H,
1019 /* Calculate table index by multiplying r with table scale and truncate to integer */
1020 rt = _mm256_mul_ps(r00,vftabscale);
1021 vfitab = _mm256_cvttps_epi32(rt);
1022 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1023 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1024 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1025 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1026 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
1027 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
1029 /* CUBIC SPLINE TABLE DISPERSION */
1030 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1031 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1032 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1033 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1034 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1035 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1036 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1037 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1038 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1039 Heps = _mm256_mul_ps(vfeps,H);
1040 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1041 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1042 fvdw6 = _mm256_mul_ps(c6_00,FF);
1044 /* CUBIC SPLINE TABLE REPULSION */
1045 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
1046 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
1047 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1048 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1049 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1050 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1051 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1052 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1053 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1054 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1055 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1056 Heps = _mm256_mul_ps(vfeps,H);
1057 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1058 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1059 fvdw12 = _mm256_mul_ps(c12_00,FF);
1060 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
1064 /* Calculate temporary vectorial force */
1065 tx = _mm256_mul_ps(fscal,dx00);
1066 ty = _mm256_mul_ps(fscal,dy00);
1067 tz = _mm256_mul_ps(fscal,dz00);
1069 /* Update vectorial force */
1070 fix0 = _mm256_add_ps(fix0,tx);
1071 fiy0 = _mm256_add_ps(fiy0,ty);
1072 fiz0 = _mm256_add_ps(fiz0,tz);
1074 fjx0 = _mm256_add_ps(fjx0,tx);
1075 fjy0 = _mm256_add_ps(fjy0,ty);
1076 fjz0 = _mm256_add_ps(fjz0,tz);
1078 /**************************
1079 * CALCULATE INTERACTIONS *
1080 **************************/
1082 /* Compute parameters for interactions between i and j atoms */
1083 qq10 = _mm256_mul_ps(iq1,jq0);
1085 /* REACTION-FIELD ELECTROSTATICS */
1086 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
1090 /* Calculate temporary vectorial force */
1091 tx = _mm256_mul_ps(fscal,dx10);
1092 ty = _mm256_mul_ps(fscal,dy10);
1093 tz = _mm256_mul_ps(fscal,dz10);
1095 /* Update vectorial force */
1096 fix1 = _mm256_add_ps(fix1,tx);
1097 fiy1 = _mm256_add_ps(fiy1,ty);
1098 fiz1 = _mm256_add_ps(fiz1,tz);
1100 fjx0 = _mm256_add_ps(fjx0,tx);
1101 fjy0 = _mm256_add_ps(fjy0,ty);
1102 fjz0 = _mm256_add_ps(fjz0,tz);
1104 /**************************
1105 * CALCULATE INTERACTIONS *
1106 **************************/
1108 /* Compute parameters for interactions between i and j atoms */
1109 qq20 = _mm256_mul_ps(iq2,jq0);
1111 /* REACTION-FIELD ELECTROSTATICS */
1112 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
1116 /* Calculate temporary vectorial force */
1117 tx = _mm256_mul_ps(fscal,dx20);
1118 ty = _mm256_mul_ps(fscal,dy20);
1119 tz = _mm256_mul_ps(fscal,dz20);
1121 /* Update vectorial force */
1122 fix2 = _mm256_add_ps(fix2,tx);
1123 fiy2 = _mm256_add_ps(fiy2,ty);
1124 fiz2 = _mm256_add_ps(fiz2,tz);
1126 fjx0 = _mm256_add_ps(fjx0,tx);
1127 fjy0 = _mm256_add_ps(fjy0,ty);
1128 fjz0 = _mm256_add_ps(fjz0,tz);
1130 /**************************
1131 * CALCULATE INTERACTIONS *
1132 **************************/
1134 /* Compute parameters for interactions between i and j atoms */
1135 qq30 = _mm256_mul_ps(iq3,jq0);
1137 /* REACTION-FIELD ELECTROSTATICS */
1138 felec = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_mul_ps(rinv30,rinvsq30),krf2));
1142 /* Calculate temporary vectorial force */
1143 tx = _mm256_mul_ps(fscal,dx30);
1144 ty = _mm256_mul_ps(fscal,dy30);
1145 tz = _mm256_mul_ps(fscal,dz30);
1147 /* Update vectorial force */
1148 fix3 = _mm256_add_ps(fix3,tx);
1149 fiy3 = _mm256_add_ps(fiy3,ty);
1150 fiz3 = _mm256_add_ps(fiz3,tz);
1152 fjx0 = _mm256_add_ps(fjx0,tx);
1153 fjy0 = _mm256_add_ps(fjy0,ty);
1154 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 132 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);
1223 dx30 = _mm256_sub_ps(ix3,jx0);
1224 dy30 = _mm256_sub_ps(iy3,jy0);
1225 dz30 = _mm256_sub_ps(iz3,jz0);
1227 /* Calculate squared distance and things based on it */
1228 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1229 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1230 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1231 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
1233 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
1234 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
1235 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
1236 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
1238 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
1239 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
1240 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
1242 /* Load parameters for j particles */
1243 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1244 charge+jnrC+0,charge+jnrD+0,
1245 charge+jnrE+0,charge+jnrF+0,
1246 charge+jnrG+0,charge+jnrH+0);
1247 vdwjidx0A = 2*vdwtype[jnrA+0];
1248 vdwjidx0B = 2*vdwtype[jnrB+0];
1249 vdwjidx0C = 2*vdwtype[jnrC+0];
1250 vdwjidx0D = 2*vdwtype[jnrD+0];
1251 vdwjidx0E = 2*vdwtype[jnrE+0];
1252 vdwjidx0F = 2*vdwtype[jnrF+0];
1253 vdwjidx0G = 2*vdwtype[jnrG+0];
1254 vdwjidx0H = 2*vdwtype[jnrH+0];
1256 fjx0 = _mm256_setzero_ps();
1257 fjy0 = _mm256_setzero_ps();
1258 fjz0 = _mm256_setzero_ps();
1260 /**************************
1261 * CALCULATE INTERACTIONS *
1262 **************************/
1264 r00 = _mm256_mul_ps(rsq00,rinv00);
1265 r00 = _mm256_andnot_ps(dummy_mask,r00);
1267 /* Compute parameters for interactions between i and j atoms */
1268 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1269 vdwioffsetptr0+vdwjidx0B,
1270 vdwioffsetptr0+vdwjidx0C,
1271 vdwioffsetptr0+vdwjidx0D,
1272 vdwioffsetptr0+vdwjidx0E,
1273 vdwioffsetptr0+vdwjidx0F,
1274 vdwioffsetptr0+vdwjidx0G,
1275 vdwioffsetptr0+vdwjidx0H,
1278 /* Calculate table index by multiplying r with table scale and truncate to integer */
1279 rt = _mm256_mul_ps(r00,vftabscale);
1280 vfitab = _mm256_cvttps_epi32(rt);
1281 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1282 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1283 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1284 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1285 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
1286 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
1288 /* CUBIC SPLINE TABLE DISPERSION */
1289 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1290 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1291 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1292 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1293 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1294 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1295 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1296 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1297 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1298 Heps = _mm256_mul_ps(vfeps,H);
1299 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1300 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1301 fvdw6 = _mm256_mul_ps(c6_00,FF);
1303 /* CUBIC SPLINE TABLE REPULSION */
1304 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
1305 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
1306 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1307 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1308 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1309 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1310 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1311 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1312 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1313 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1314 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1315 Heps = _mm256_mul_ps(vfeps,H);
1316 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1317 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1318 fvdw12 = _mm256_mul_ps(c12_00,FF);
1319 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
1323 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1325 /* Calculate temporary vectorial force */
1326 tx = _mm256_mul_ps(fscal,dx00);
1327 ty = _mm256_mul_ps(fscal,dy00);
1328 tz = _mm256_mul_ps(fscal,dz00);
1330 /* Update vectorial force */
1331 fix0 = _mm256_add_ps(fix0,tx);
1332 fiy0 = _mm256_add_ps(fiy0,ty);
1333 fiz0 = _mm256_add_ps(fiz0,tz);
1335 fjx0 = _mm256_add_ps(fjx0,tx);
1336 fjy0 = _mm256_add_ps(fjy0,ty);
1337 fjz0 = _mm256_add_ps(fjz0,tz);
1339 /**************************
1340 * CALCULATE INTERACTIONS *
1341 **************************/
1343 /* Compute parameters for interactions between i and j atoms */
1344 qq10 = _mm256_mul_ps(iq1,jq0);
1346 /* REACTION-FIELD ELECTROSTATICS */
1347 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
1351 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1353 /* Calculate temporary vectorial force */
1354 tx = _mm256_mul_ps(fscal,dx10);
1355 ty = _mm256_mul_ps(fscal,dy10);
1356 tz = _mm256_mul_ps(fscal,dz10);
1358 /* Update vectorial force */
1359 fix1 = _mm256_add_ps(fix1,tx);
1360 fiy1 = _mm256_add_ps(fiy1,ty);
1361 fiz1 = _mm256_add_ps(fiz1,tz);
1363 fjx0 = _mm256_add_ps(fjx0,tx);
1364 fjy0 = _mm256_add_ps(fjy0,ty);
1365 fjz0 = _mm256_add_ps(fjz0,tz);
1367 /**************************
1368 * CALCULATE INTERACTIONS *
1369 **************************/
1371 /* Compute parameters for interactions between i and j atoms */
1372 qq20 = _mm256_mul_ps(iq2,jq0);
1374 /* REACTION-FIELD ELECTROSTATICS */
1375 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
1379 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1381 /* Calculate temporary vectorial force */
1382 tx = _mm256_mul_ps(fscal,dx20);
1383 ty = _mm256_mul_ps(fscal,dy20);
1384 tz = _mm256_mul_ps(fscal,dz20);
1386 /* Update vectorial force */
1387 fix2 = _mm256_add_ps(fix2,tx);
1388 fiy2 = _mm256_add_ps(fiy2,ty);
1389 fiz2 = _mm256_add_ps(fiz2,tz);
1391 fjx0 = _mm256_add_ps(fjx0,tx);
1392 fjy0 = _mm256_add_ps(fjy0,ty);
1393 fjz0 = _mm256_add_ps(fjz0,tz);
1395 /**************************
1396 * CALCULATE INTERACTIONS *
1397 **************************/
1399 /* Compute parameters for interactions between i and j atoms */
1400 qq30 = _mm256_mul_ps(iq3,jq0);
1402 /* REACTION-FIELD ELECTROSTATICS */
1403 felec = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_mul_ps(rinv30,rinvsq30),krf2));
1407 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1409 /* Calculate temporary vectorial force */
1410 tx = _mm256_mul_ps(fscal,dx30);
1411 ty = _mm256_mul_ps(fscal,dy30);
1412 tz = _mm256_mul_ps(fscal,dz30);
1414 /* Update vectorial force */
1415 fix3 = _mm256_add_ps(fix3,tx);
1416 fiy3 = _mm256_add_ps(fiy3,ty);
1417 fiz3 = _mm256_add_ps(fiz3,tz);
1419 fjx0 = _mm256_add_ps(fjx0,tx);
1420 fjy0 = _mm256_add_ps(fjy0,ty);
1421 fjz0 = _mm256_add_ps(fjz0,tz);
1423 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1424 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1425 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1426 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1427 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1428 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1429 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1430 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1432 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1434 /* Inner loop uses 133 flops */
1437 /* End of innermost loop */
1439 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1440 f+i_coord_offset,fshift+i_shift_offset);
1442 /* Increment number of inner iterations */
1443 inneriter += j_index_end - j_index_start;
1445 /* Outer loop uses 24 flops */
1448 /* Increment number of outer iterations */
1451 /* Update outer/inner flops */
1453 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*133);