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36 * Note: this file was generated by the GROMACS avx_256_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_avx_256_single.h"
50 #include "kernelutil_x86_avx_256_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW4P1_VF_avx_256_single
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: CubicSplineTable
56 * Geometry: Water4-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRF_VdwCSTab_GeomW4P1_VF_avx_256_single
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrE,jnrF,jnrG,jnrH;
78 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
79 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
80 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
81 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
82 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
84 real *shiftvec,*fshift,*x,*f;
85 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
87 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
88 real * vdwioffsetptr0;
89 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
90 real * vdwioffsetptr1;
91 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
92 real * vdwioffsetptr2;
93 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
94 real * vdwioffsetptr3;
95 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
96 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
97 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
98 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
99 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
100 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
101 __m256 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
102 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
105 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
108 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
109 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
111 __m128i vfitab_lo,vfitab_hi;
112 __m128i ifour = _mm_set1_epi32(4);
113 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
115 __m256 dummy_mask,cutoff_mask;
116 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
117 __m256 one = _mm256_set1_ps(1.0);
118 __m256 two = _mm256_set1_ps(2.0);
124 jindex = nlist->jindex;
126 shiftidx = nlist->shift;
128 shiftvec = fr->shift_vec[0];
129 fshift = fr->fshift[0];
130 facel = _mm256_set1_ps(fr->epsfac);
131 charge = mdatoms->chargeA;
132 krf = _mm256_set1_ps(fr->ic->k_rf);
133 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
134 crf = _mm256_set1_ps(fr->ic->c_rf);
135 nvdwtype = fr->ntype;
137 vdwtype = mdatoms->typeA;
139 vftab = kernel_data->table_vdw->data;
140 vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
142 /* Setup water-specific parameters */
143 inr = nlist->iinr[0];
144 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
145 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
146 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
147 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
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_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
184 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
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();
195 fix3 = _mm256_setzero_ps();
196 fiy3 = _mm256_setzero_ps();
197 fiz3 = _mm256_setzero_ps();
199 /* Reset potential sums */
200 velecsum = _mm256_setzero_ps();
201 vvdwsum = _mm256_setzero_ps();
203 /* Start inner kernel loop */
204 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
207 /* Get j neighbor index, and coordinate index */
216 j_coord_offsetA = DIM*jnrA;
217 j_coord_offsetB = DIM*jnrB;
218 j_coord_offsetC = DIM*jnrC;
219 j_coord_offsetD = DIM*jnrD;
220 j_coord_offsetE = DIM*jnrE;
221 j_coord_offsetF = DIM*jnrF;
222 j_coord_offsetG = DIM*jnrG;
223 j_coord_offsetH = DIM*jnrH;
225 /* load j atom coordinates */
226 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
227 x+j_coord_offsetC,x+j_coord_offsetD,
228 x+j_coord_offsetE,x+j_coord_offsetF,
229 x+j_coord_offsetG,x+j_coord_offsetH,
232 /* Calculate displacement vector */
233 dx00 = _mm256_sub_ps(ix0,jx0);
234 dy00 = _mm256_sub_ps(iy0,jy0);
235 dz00 = _mm256_sub_ps(iz0,jz0);
236 dx10 = _mm256_sub_ps(ix1,jx0);
237 dy10 = _mm256_sub_ps(iy1,jy0);
238 dz10 = _mm256_sub_ps(iz1,jz0);
239 dx20 = _mm256_sub_ps(ix2,jx0);
240 dy20 = _mm256_sub_ps(iy2,jy0);
241 dz20 = _mm256_sub_ps(iz2,jz0);
242 dx30 = _mm256_sub_ps(ix3,jx0);
243 dy30 = _mm256_sub_ps(iy3,jy0);
244 dz30 = _mm256_sub_ps(iz3,jz0);
246 /* Calculate squared distance and things based on it */
247 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
248 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
249 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
250 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
252 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
253 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
254 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
255 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
257 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
258 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
259 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
261 /* Load parameters for j particles */
262 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
263 charge+jnrC+0,charge+jnrD+0,
264 charge+jnrE+0,charge+jnrF+0,
265 charge+jnrG+0,charge+jnrH+0);
266 vdwjidx0A = 2*vdwtype[jnrA+0];
267 vdwjidx0B = 2*vdwtype[jnrB+0];
268 vdwjidx0C = 2*vdwtype[jnrC+0];
269 vdwjidx0D = 2*vdwtype[jnrD+0];
270 vdwjidx0E = 2*vdwtype[jnrE+0];
271 vdwjidx0F = 2*vdwtype[jnrF+0];
272 vdwjidx0G = 2*vdwtype[jnrG+0];
273 vdwjidx0H = 2*vdwtype[jnrH+0];
275 fjx0 = _mm256_setzero_ps();
276 fjy0 = _mm256_setzero_ps();
277 fjz0 = _mm256_setzero_ps();
279 /**************************
280 * CALCULATE INTERACTIONS *
281 **************************/
283 r00 = _mm256_mul_ps(rsq00,rinv00);
285 /* Compute parameters for interactions between i and j atoms */
286 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
287 vdwioffsetptr0+vdwjidx0B,
288 vdwioffsetptr0+vdwjidx0C,
289 vdwioffsetptr0+vdwjidx0D,
290 vdwioffsetptr0+vdwjidx0E,
291 vdwioffsetptr0+vdwjidx0F,
292 vdwioffsetptr0+vdwjidx0G,
293 vdwioffsetptr0+vdwjidx0H,
296 /* Calculate table index by multiplying r with table scale and truncate to integer */
297 rt = _mm256_mul_ps(r00,vftabscale);
298 vfitab = _mm256_cvttps_epi32(rt);
299 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
300 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
301 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
302 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
303 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
304 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
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 /* Update potential sum for this i atom from the interaction with this j atom. */
345 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
349 /* Calculate temporary vectorial force */
350 tx = _mm256_mul_ps(fscal,dx00);
351 ty = _mm256_mul_ps(fscal,dy00);
352 tz = _mm256_mul_ps(fscal,dz00);
354 /* Update vectorial force */
355 fix0 = _mm256_add_ps(fix0,tx);
356 fiy0 = _mm256_add_ps(fiy0,ty);
357 fiz0 = _mm256_add_ps(fiz0,tz);
359 fjx0 = _mm256_add_ps(fjx0,tx);
360 fjy0 = _mm256_add_ps(fjy0,ty);
361 fjz0 = _mm256_add_ps(fjz0,tz);
363 /**************************
364 * CALCULATE INTERACTIONS *
365 **************************/
367 /* Compute parameters for interactions between i and j atoms */
368 qq10 = _mm256_mul_ps(iq1,jq0);
370 /* REACTION-FIELD ELECTROSTATICS */
371 velec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
372 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
374 /* Update potential sum for this i atom from the interaction with this j atom. */
375 velecsum = _mm256_add_ps(velecsum,velec);
379 /* Calculate temporary vectorial force */
380 tx = _mm256_mul_ps(fscal,dx10);
381 ty = _mm256_mul_ps(fscal,dy10);
382 tz = _mm256_mul_ps(fscal,dz10);
384 /* Update vectorial force */
385 fix1 = _mm256_add_ps(fix1,tx);
386 fiy1 = _mm256_add_ps(fiy1,ty);
387 fiz1 = _mm256_add_ps(fiz1,tz);
389 fjx0 = _mm256_add_ps(fjx0,tx);
390 fjy0 = _mm256_add_ps(fjy0,ty);
391 fjz0 = _mm256_add_ps(fjz0,tz);
393 /**************************
394 * CALCULATE INTERACTIONS *
395 **************************/
397 /* Compute parameters for interactions between i and j atoms */
398 qq20 = _mm256_mul_ps(iq2,jq0);
400 /* REACTION-FIELD ELECTROSTATICS */
401 velec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
402 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
404 /* Update potential sum for this i atom from the interaction with this j atom. */
405 velecsum = _mm256_add_ps(velecsum,velec);
409 /* Calculate temporary vectorial force */
410 tx = _mm256_mul_ps(fscal,dx20);
411 ty = _mm256_mul_ps(fscal,dy20);
412 tz = _mm256_mul_ps(fscal,dz20);
414 /* Update vectorial force */
415 fix2 = _mm256_add_ps(fix2,tx);
416 fiy2 = _mm256_add_ps(fiy2,ty);
417 fiz2 = _mm256_add_ps(fiz2,tz);
419 fjx0 = _mm256_add_ps(fjx0,tx);
420 fjy0 = _mm256_add_ps(fjy0,ty);
421 fjz0 = _mm256_add_ps(fjz0,tz);
423 /**************************
424 * CALCULATE INTERACTIONS *
425 **************************/
427 /* Compute parameters for interactions between i and j atoms */
428 qq30 = _mm256_mul_ps(iq3,jq0);
430 /* REACTION-FIELD ELECTROSTATICS */
431 velec = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_add_ps(rinv30,_mm256_mul_ps(krf,rsq30)),crf));
432 felec = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_mul_ps(rinv30,rinvsq30),krf2));
434 /* Update potential sum for this i atom from the interaction with this j atom. */
435 velecsum = _mm256_add_ps(velecsum,velec);
439 /* Calculate temporary vectorial force */
440 tx = _mm256_mul_ps(fscal,dx30);
441 ty = _mm256_mul_ps(fscal,dy30);
442 tz = _mm256_mul_ps(fscal,dz30);
444 /* Update vectorial force */
445 fix3 = _mm256_add_ps(fix3,tx);
446 fiy3 = _mm256_add_ps(fiy3,ty);
447 fiz3 = _mm256_add_ps(fiz3,tz);
449 fjx0 = _mm256_add_ps(fjx0,tx);
450 fjy0 = _mm256_add_ps(fjy0,ty);
451 fjz0 = _mm256_add_ps(fjz0,tz);
453 fjptrA = f+j_coord_offsetA;
454 fjptrB = f+j_coord_offsetB;
455 fjptrC = f+j_coord_offsetC;
456 fjptrD = f+j_coord_offsetD;
457 fjptrE = f+j_coord_offsetE;
458 fjptrF = f+j_coord_offsetF;
459 fjptrG = f+j_coord_offsetG;
460 fjptrH = f+j_coord_offsetH;
462 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
464 /* Inner loop uses 155 flops */
470 /* Get j neighbor index, and coordinate index */
471 jnrlistA = jjnr[jidx];
472 jnrlistB = jjnr[jidx+1];
473 jnrlistC = jjnr[jidx+2];
474 jnrlistD = jjnr[jidx+3];
475 jnrlistE = jjnr[jidx+4];
476 jnrlistF = jjnr[jidx+5];
477 jnrlistG = jjnr[jidx+6];
478 jnrlistH = jjnr[jidx+7];
479 /* Sign of each element will be negative for non-real atoms.
480 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
481 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
483 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
484 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
486 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
487 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
488 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
489 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
490 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
491 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
492 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
493 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
494 j_coord_offsetA = DIM*jnrA;
495 j_coord_offsetB = DIM*jnrB;
496 j_coord_offsetC = DIM*jnrC;
497 j_coord_offsetD = DIM*jnrD;
498 j_coord_offsetE = DIM*jnrE;
499 j_coord_offsetF = DIM*jnrF;
500 j_coord_offsetG = DIM*jnrG;
501 j_coord_offsetH = DIM*jnrH;
503 /* load j atom coordinates */
504 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
505 x+j_coord_offsetC,x+j_coord_offsetD,
506 x+j_coord_offsetE,x+j_coord_offsetF,
507 x+j_coord_offsetG,x+j_coord_offsetH,
510 /* Calculate displacement vector */
511 dx00 = _mm256_sub_ps(ix0,jx0);
512 dy00 = _mm256_sub_ps(iy0,jy0);
513 dz00 = _mm256_sub_ps(iz0,jz0);
514 dx10 = _mm256_sub_ps(ix1,jx0);
515 dy10 = _mm256_sub_ps(iy1,jy0);
516 dz10 = _mm256_sub_ps(iz1,jz0);
517 dx20 = _mm256_sub_ps(ix2,jx0);
518 dy20 = _mm256_sub_ps(iy2,jy0);
519 dz20 = _mm256_sub_ps(iz2,jz0);
520 dx30 = _mm256_sub_ps(ix3,jx0);
521 dy30 = _mm256_sub_ps(iy3,jy0);
522 dz30 = _mm256_sub_ps(iz3,jz0);
524 /* Calculate squared distance and things based on it */
525 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
526 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
527 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
528 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
530 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
531 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
532 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
533 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
535 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
536 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
537 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
539 /* Load parameters for j particles */
540 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
541 charge+jnrC+0,charge+jnrD+0,
542 charge+jnrE+0,charge+jnrF+0,
543 charge+jnrG+0,charge+jnrH+0);
544 vdwjidx0A = 2*vdwtype[jnrA+0];
545 vdwjidx0B = 2*vdwtype[jnrB+0];
546 vdwjidx0C = 2*vdwtype[jnrC+0];
547 vdwjidx0D = 2*vdwtype[jnrD+0];
548 vdwjidx0E = 2*vdwtype[jnrE+0];
549 vdwjidx0F = 2*vdwtype[jnrF+0];
550 vdwjidx0G = 2*vdwtype[jnrG+0];
551 vdwjidx0H = 2*vdwtype[jnrH+0];
553 fjx0 = _mm256_setzero_ps();
554 fjy0 = _mm256_setzero_ps();
555 fjz0 = _mm256_setzero_ps();
557 /**************************
558 * CALCULATE INTERACTIONS *
559 **************************/
561 r00 = _mm256_mul_ps(rsq00,rinv00);
562 r00 = _mm256_andnot_ps(dummy_mask,r00);
564 /* Compute parameters for interactions between i and j atoms */
565 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
566 vdwioffsetptr0+vdwjidx0B,
567 vdwioffsetptr0+vdwjidx0C,
568 vdwioffsetptr0+vdwjidx0D,
569 vdwioffsetptr0+vdwjidx0E,
570 vdwioffsetptr0+vdwjidx0F,
571 vdwioffsetptr0+vdwjidx0G,
572 vdwioffsetptr0+vdwjidx0H,
575 /* Calculate table index by multiplying r with table scale and truncate to integer */
576 rt = _mm256_mul_ps(r00,vftabscale);
577 vfitab = _mm256_cvttps_epi32(rt);
578 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
579 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
580 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
581 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
582 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
583 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
585 /* CUBIC SPLINE TABLE DISPERSION */
586 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
587 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
588 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
589 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
590 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
591 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
592 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
593 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
594 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
595 Heps = _mm256_mul_ps(vfeps,H);
596 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
597 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
598 vvdw6 = _mm256_mul_ps(c6_00,VV);
599 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
600 fvdw6 = _mm256_mul_ps(c6_00,FF);
602 /* CUBIC SPLINE TABLE REPULSION */
603 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
604 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
605 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
606 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
607 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
608 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
609 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
610 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
611 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
612 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
613 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
614 Heps = _mm256_mul_ps(vfeps,H);
615 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
616 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
617 vvdw12 = _mm256_mul_ps(c12_00,VV);
618 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
619 fvdw12 = _mm256_mul_ps(c12_00,FF);
620 vvdw = _mm256_add_ps(vvdw12,vvdw6);
621 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
623 /* Update potential sum for this i atom from the interaction with this j atom. */
624 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
625 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
629 fscal = _mm256_andnot_ps(dummy_mask,fscal);
631 /* Calculate temporary vectorial force */
632 tx = _mm256_mul_ps(fscal,dx00);
633 ty = _mm256_mul_ps(fscal,dy00);
634 tz = _mm256_mul_ps(fscal,dz00);
636 /* Update vectorial force */
637 fix0 = _mm256_add_ps(fix0,tx);
638 fiy0 = _mm256_add_ps(fiy0,ty);
639 fiz0 = _mm256_add_ps(fiz0,tz);
641 fjx0 = _mm256_add_ps(fjx0,tx);
642 fjy0 = _mm256_add_ps(fjy0,ty);
643 fjz0 = _mm256_add_ps(fjz0,tz);
645 /**************************
646 * CALCULATE INTERACTIONS *
647 **************************/
649 /* Compute parameters for interactions between i and j atoms */
650 qq10 = _mm256_mul_ps(iq1,jq0);
652 /* REACTION-FIELD ELECTROSTATICS */
653 velec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
654 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
656 /* Update potential sum for this i atom from the interaction with this j atom. */
657 velec = _mm256_andnot_ps(dummy_mask,velec);
658 velecsum = _mm256_add_ps(velecsum,velec);
662 fscal = _mm256_andnot_ps(dummy_mask,fscal);
664 /* Calculate temporary vectorial force */
665 tx = _mm256_mul_ps(fscal,dx10);
666 ty = _mm256_mul_ps(fscal,dy10);
667 tz = _mm256_mul_ps(fscal,dz10);
669 /* Update vectorial force */
670 fix1 = _mm256_add_ps(fix1,tx);
671 fiy1 = _mm256_add_ps(fiy1,ty);
672 fiz1 = _mm256_add_ps(fiz1,tz);
674 fjx0 = _mm256_add_ps(fjx0,tx);
675 fjy0 = _mm256_add_ps(fjy0,ty);
676 fjz0 = _mm256_add_ps(fjz0,tz);
678 /**************************
679 * CALCULATE INTERACTIONS *
680 **************************/
682 /* Compute parameters for interactions between i and j atoms */
683 qq20 = _mm256_mul_ps(iq2,jq0);
685 /* REACTION-FIELD ELECTROSTATICS */
686 velec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
687 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
689 /* Update potential sum for this i atom from the interaction with this j atom. */
690 velec = _mm256_andnot_ps(dummy_mask,velec);
691 velecsum = _mm256_add_ps(velecsum,velec);
695 fscal = _mm256_andnot_ps(dummy_mask,fscal);
697 /* Calculate temporary vectorial force */
698 tx = _mm256_mul_ps(fscal,dx20);
699 ty = _mm256_mul_ps(fscal,dy20);
700 tz = _mm256_mul_ps(fscal,dz20);
702 /* Update vectorial force */
703 fix2 = _mm256_add_ps(fix2,tx);
704 fiy2 = _mm256_add_ps(fiy2,ty);
705 fiz2 = _mm256_add_ps(fiz2,tz);
707 fjx0 = _mm256_add_ps(fjx0,tx);
708 fjy0 = _mm256_add_ps(fjy0,ty);
709 fjz0 = _mm256_add_ps(fjz0,tz);
711 /**************************
712 * CALCULATE INTERACTIONS *
713 **************************/
715 /* Compute parameters for interactions between i and j atoms */
716 qq30 = _mm256_mul_ps(iq3,jq0);
718 /* REACTION-FIELD ELECTROSTATICS */
719 velec = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_add_ps(rinv30,_mm256_mul_ps(krf,rsq30)),crf));
720 felec = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_mul_ps(rinv30,rinvsq30),krf2));
722 /* Update potential sum for this i atom from the interaction with this j atom. */
723 velec = _mm256_andnot_ps(dummy_mask,velec);
724 velecsum = _mm256_add_ps(velecsum,velec);
728 fscal = _mm256_andnot_ps(dummy_mask,fscal);
730 /* Calculate temporary vectorial force */
731 tx = _mm256_mul_ps(fscal,dx30);
732 ty = _mm256_mul_ps(fscal,dy30);
733 tz = _mm256_mul_ps(fscal,dz30);
735 /* Update vectorial force */
736 fix3 = _mm256_add_ps(fix3,tx);
737 fiy3 = _mm256_add_ps(fiy3,ty);
738 fiz3 = _mm256_add_ps(fiz3,tz);
740 fjx0 = _mm256_add_ps(fjx0,tx);
741 fjy0 = _mm256_add_ps(fjy0,ty);
742 fjz0 = _mm256_add_ps(fjz0,tz);
744 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
745 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
746 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
747 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
748 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
749 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
750 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
751 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
753 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
755 /* Inner loop uses 156 flops */
758 /* End of innermost loop */
760 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
761 f+i_coord_offset,fshift+i_shift_offset);
764 /* Update potential energies */
765 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
766 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
768 /* Increment number of inner iterations */
769 inneriter += j_index_end - j_index_start;
771 /* Outer loop uses 26 flops */
774 /* Increment number of outer iterations */
777 /* Update outer/inner flops */
779 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*156);
782 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW4P1_F_avx_256_single
783 * Electrostatics interaction: ReactionField
784 * VdW interaction: CubicSplineTable
785 * Geometry: Water4-Particle
786 * Calculate force/pot: Force
789 nb_kernel_ElecRF_VdwCSTab_GeomW4P1_F_avx_256_single
790 (t_nblist * gmx_restrict nlist,
791 rvec * gmx_restrict xx,
792 rvec * gmx_restrict ff,
793 t_forcerec * gmx_restrict fr,
794 t_mdatoms * gmx_restrict mdatoms,
795 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
796 t_nrnb * gmx_restrict nrnb)
798 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
799 * just 0 for non-waters.
800 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
801 * jnr indices corresponding to data put in the four positions in the SIMD register.
803 int i_shift_offset,i_coord_offset,outeriter,inneriter;
804 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
805 int jnrA,jnrB,jnrC,jnrD;
806 int jnrE,jnrF,jnrG,jnrH;
807 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
808 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
809 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
810 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
811 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
813 real *shiftvec,*fshift,*x,*f;
814 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
816 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
817 real * vdwioffsetptr0;
818 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
819 real * vdwioffsetptr1;
820 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
821 real * vdwioffsetptr2;
822 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
823 real * vdwioffsetptr3;
824 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
825 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
826 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
827 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
828 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
829 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
830 __m256 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
831 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
834 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
837 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
838 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
840 __m128i vfitab_lo,vfitab_hi;
841 __m128i ifour = _mm_set1_epi32(4);
842 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
844 __m256 dummy_mask,cutoff_mask;
845 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
846 __m256 one = _mm256_set1_ps(1.0);
847 __m256 two = _mm256_set1_ps(2.0);
853 jindex = nlist->jindex;
855 shiftidx = nlist->shift;
857 shiftvec = fr->shift_vec[0];
858 fshift = fr->fshift[0];
859 facel = _mm256_set1_ps(fr->epsfac);
860 charge = mdatoms->chargeA;
861 krf = _mm256_set1_ps(fr->ic->k_rf);
862 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
863 crf = _mm256_set1_ps(fr->ic->c_rf);
864 nvdwtype = fr->ntype;
866 vdwtype = mdatoms->typeA;
868 vftab = kernel_data->table_vdw->data;
869 vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
871 /* Setup water-specific parameters */
872 inr = nlist->iinr[0];
873 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
874 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
875 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
876 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
878 /* Avoid stupid compiler warnings */
879 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
892 for(iidx=0;iidx<4*DIM;iidx++)
897 /* Start outer loop over neighborlists */
898 for(iidx=0; iidx<nri; iidx++)
900 /* Load shift vector for this list */
901 i_shift_offset = DIM*shiftidx[iidx];
903 /* Load limits for loop over neighbors */
904 j_index_start = jindex[iidx];
905 j_index_end = jindex[iidx+1];
907 /* Get outer coordinate index */
909 i_coord_offset = DIM*inr;
911 /* Load i particle coords and add shift vector */
912 gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
913 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
915 fix0 = _mm256_setzero_ps();
916 fiy0 = _mm256_setzero_ps();
917 fiz0 = _mm256_setzero_ps();
918 fix1 = _mm256_setzero_ps();
919 fiy1 = _mm256_setzero_ps();
920 fiz1 = _mm256_setzero_ps();
921 fix2 = _mm256_setzero_ps();
922 fiy2 = _mm256_setzero_ps();
923 fiz2 = _mm256_setzero_ps();
924 fix3 = _mm256_setzero_ps();
925 fiy3 = _mm256_setzero_ps();
926 fiz3 = _mm256_setzero_ps();
928 /* Start inner kernel loop */
929 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
932 /* Get j neighbor index, and coordinate index */
941 j_coord_offsetA = DIM*jnrA;
942 j_coord_offsetB = DIM*jnrB;
943 j_coord_offsetC = DIM*jnrC;
944 j_coord_offsetD = DIM*jnrD;
945 j_coord_offsetE = DIM*jnrE;
946 j_coord_offsetF = DIM*jnrF;
947 j_coord_offsetG = DIM*jnrG;
948 j_coord_offsetH = DIM*jnrH;
950 /* load j atom coordinates */
951 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
952 x+j_coord_offsetC,x+j_coord_offsetD,
953 x+j_coord_offsetE,x+j_coord_offsetF,
954 x+j_coord_offsetG,x+j_coord_offsetH,
957 /* Calculate displacement vector */
958 dx00 = _mm256_sub_ps(ix0,jx0);
959 dy00 = _mm256_sub_ps(iy0,jy0);
960 dz00 = _mm256_sub_ps(iz0,jz0);
961 dx10 = _mm256_sub_ps(ix1,jx0);
962 dy10 = _mm256_sub_ps(iy1,jy0);
963 dz10 = _mm256_sub_ps(iz1,jz0);
964 dx20 = _mm256_sub_ps(ix2,jx0);
965 dy20 = _mm256_sub_ps(iy2,jy0);
966 dz20 = _mm256_sub_ps(iz2,jz0);
967 dx30 = _mm256_sub_ps(ix3,jx0);
968 dy30 = _mm256_sub_ps(iy3,jy0);
969 dz30 = _mm256_sub_ps(iz3,jz0);
971 /* Calculate squared distance and things based on it */
972 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
973 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
974 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
975 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
977 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
978 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
979 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
980 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
982 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
983 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
984 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
986 /* Load parameters for j particles */
987 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
988 charge+jnrC+0,charge+jnrD+0,
989 charge+jnrE+0,charge+jnrF+0,
990 charge+jnrG+0,charge+jnrH+0);
991 vdwjidx0A = 2*vdwtype[jnrA+0];
992 vdwjidx0B = 2*vdwtype[jnrB+0];
993 vdwjidx0C = 2*vdwtype[jnrC+0];
994 vdwjidx0D = 2*vdwtype[jnrD+0];
995 vdwjidx0E = 2*vdwtype[jnrE+0];
996 vdwjidx0F = 2*vdwtype[jnrF+0];
997 vdwjidx0G = 2*vdwtype[jnrG+0];
998 vdwjidx0H = 2*vdwtype[jnrH+0];
1000 fjx0 = _mm256_setzero_ps();
1001 fjy0 = _mm256_setzero_ps();
1002 fjz0 = _mm256_setzero_ps();
1004 /**************************
1005 * CALCULATE INTERACTIONS *
1006 **************************/
1008 r00 = _mm256_mul_ps(rsq00,rinv00);
1010 /* Compute parameters for interactions between i and j atoms */
1011 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1012 vdwioffsetptr0+vdwjidx0B,
1013 vdwioffsetptr0+vdwjidx0C,
1014 vdwioffsetptr0+vdwjidx0D,
1015 vdwioffsetptr0+vdwjidx0E,
1016 vdwioffsetptr0+vdwjidx0F,
1017 vdwioffsetptr0+vdwjidx0G,
1018 vdwioffsetptr0+vdwjidx0H,
1021 /* Calculate table index by multiplying r with table scale and truncate to integer */
1022 rt = _mm256_mul_ps(r00,vftabscale);
1023 vfitab = _mm256_cvttps_epi32(rt);
1024 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1025 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1026 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1027 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1028 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
1029 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
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)));
1066 /* Calculate temporary vectorial force */
1067 tx = _mm256_mul_ps(fscal,dx00);
1068 ty = _mm256_mul_ps(fscal,dy00);
1069 tz = _mm256_mul_ps(fscal,dz00);
1071 /* Update vectorial force */
1072 fix0 = _mm256_add_ps(fix0,tx);
1073 fiy0 = _mm256_add_ps(fiy0,ty);
1074 fiz0 = _mm256_add_ps(fiz0,tz);
1076 fjx0 = _mm256_add_ps(fjx0,tx);
1077 fjy0 = _mm256_add_ps(fjy0,ty);
1078 fjz0 = _mm256_add_ps(fjz0,tz);
1080 /**************************
1081 * CALCULATE INTERACTIONS *
1082 **************************/
1084 /* Compute parameters for interactions between i and j atoms */
1085 qq10 = _mm256_mul_ps(iq1,jq0);
1087 /* REACTION-FIELD ELECTROSTATICS */
1088 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
1092 /* Calculate temporary vectorial force */
1093 tx = _mm256_mul_ps(fscal,dx10);
1094 ty = _mm256_mul_ps(fscal,dy10);
1095 tz = _mm256_mul_ps(fscal,dz10);
1097 /* Update vectorial force */
1098 fix1 = _mm256_add_ps(fix1,tx);
1099 fiy1 = _mm256_add_ps(fiy1,ty);
1100 fiz1 = _mm256_add_ps(fiz1,tz);
1102 fjx0 = _mm256_add_ps(fjx0,tx);
1103 fjy0 = _mm256_add_ps(fjy0,ty);
1104 fjz0 = _mm256_add_ps(fjz0,tz);
1106 /**************************
1107 * CALCULATE INTERACTIONS *
1108 **************************/
1110 /* Compute parameters for interactions between i and j atoms */
1111 qq20 = _mm256_mul_ps(iq2,jq0);
1113 /* REACTION-FIELD ELECTROSTATICS */
1114 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
1118 /* Calculate temporary vectorial force */
1119 tx = _mm256_mul_ps(fscal,dx20);
1120 ty = _mm256_mul_ps(fscal,dy20);
1121 tz = _mm256_mul_ps(fscal,dz20);
1123 /* Update vectorial force */
1124 fix2 = _mm256_add_ps(fix2,tx);
1125 fiy2 = _mm256_add_ps(fiy2,ty);
1126 fiz2 = _mm256_add_ps(fiz2,tz);
1128 fjx0 = _mm256_add_ps(fjx0,tx);
1129 fjy0 = _mm256_add_ps(fjy0,ty);
1130 fjz0 = _mm256_add_ps(fjz0,tz);
1132 /**************************
1133 * CALCULATE INTERACTIONS *
1134 **************************/
1136 /* Compute parameters for interactions between i and j atoms */
1137 qq30 = _mm256_mul_ps(iq3,jq0);
1139 /* REACTION-FIELD ELECTROSTATICS */
1140 felec = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_mul_ps(rinv30,rinvsq30),krf2));
1144 /* Calculate temporary vectorial force */
1145 tx = _mm256_mul_ps(fscal,dx30);
1146 ty = _mm256_mul_ps(fscal,dy30);
1147 tz = _mm256_mul_ps(fscal,dz30);
1149 /* Update vectorial force */
1150 fix3 = _mm256_add_ps(fix3,tx);
1151 fiy3 = _mm256_add_ps(fiy3,ty);
1152 fiz3 = _mm256_add_ps(fiz3,tz);
1154 fjx0 = _mm256_add_ps(fjx0,tx);
1155 fjy0 = _mm256_add_ps(fjy0,ty);
1156 fjz0 = _mm256_add_ps(fjz0,tz);
1158 fjptrA = f+j_coord_offsetA;
1159 fjptrB = f+j_coord_offsetB;
1160 fjptrC = f+j_coord_offsetC;
1161 fjptrD = f+j_coord_offsetD;
1162 fjptrE = f+j_coord_offsetE;
1163 fjptrF = f+j_coord_offsetF;
1164 fjptrG = f+j_coord_offsetG;
1165 fjptrH = f+j_coord_offsetH;
1167 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1169 /* Inner loop uses 132 flops */
1172 if(jidx<j_index_end)
1175 /* Get j neighbor index, and coordinate index */
1176 jnrlistA = jjnr[jidx];
1177 jnrlistB = jjnr[jidx+1];
1178 jnrlistC = jjnr[jidx+2];
1179 jnrlistD = jjnr[jidx+3];
1180 jnrlistE = jjnr[jidx+4];
1181 jnrlistF = jjnr[jidx+5];
1182 jnrlistG = jjnr[jidx+6];
1183 jnrlistH = jjnr[jidx+7];
1184 /* Sign of each element will be negative for non-real atoms.
1185 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1186 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1188 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1189 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1191 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1192 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1193 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1194 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1195 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
1196 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
1197 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
1198 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
1199 j_coord_offsetA = DIM*jnrA;
1200 j_coord_offsetB = DIM*jnrB;
1201 j_coord_offsetC = DIM*jnrC;
1202 j_coord_offsetD = DIM*jnrD;
1203 j_coord_offsetE = DIM*jnrE;
1204 j_coord_offsetF = DIM*jnrF;
1205 j_coord_offsetG = DIM*jnrG;
1206 j_coord_offsetH = DIM*jnrH;
1208 /* load j atom coordinates */
1209 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1210 x+j_coord_offsetC,x+j_coord_offsetD,
1211 x+j_coord_offsetE,x+j_coord_offsetF,
1212 x+j_coord_offsetG,x+j_coord_offsetH,
1215 /* Calculate displacement vector */
1216 dx00 = _mm256_sub_ps(ix0,jx0);
1217 dy00 = _mm256_sub_ps(iy0,jy0);
1218 dz00 = _mm256_sub_ps(iz0,jz0);
1219 dx10 = _mm256_sub_ps(ix1,jx0);
1220 dy10 = _mm256_sub_ps(iy1,jy0);
1221 dz10 = _mm256_sub_ps(iz1,jz0);
1222 dx20 = _mm256_sub_ps(ix2,jx0);
1223 dy20 = _mm256_sub_ps(iy2,jy0);
1224 dz20 = _mm256_sub_ps(iz2,jz0);
1225 dx30 = _mm256_sub_ps(ix3,jx0);
1226 dy30 = _mm256_sub_ps(iy3,jy0);
1227 dz30 = _mm256_sub_ps(iz3,jz0);
1229 /* Calculate squared distance and things based on it */
1230 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1231 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1232 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1233 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
1235 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
1236 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
1237 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
1238 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
1240 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
1241 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
1242 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
1244 /* Load parameters for j particles */
1245 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1246 charge+jnrC+0,charge+jnrD+0,
1247 charge+jnrE+0,charge+jnrF+0,
1248 charge+jnrG+0,charge+jnrH+0);
1249 vdwjidx0A = 2*vdwtype[jnrA+0];
1250 vdwjidx0B = 2*vdwtype[jnrB+0];
1251 vdwjidx0C = 2*vdwtype[jnrC+0];
1252 vdwjidx0D = 2*vdwtype[jnrD+0];
1253 vdwjidx0E = 2*vdwtype[jnrE+0];
1254 vdwjidx0F = 2*vdwtype[jnrF+0];
1255 vdwjidx0G = 2*vdwtype[jnrG+0];
1256 vdwjidx0H = 2*vdwtype[jnrH+0];
1258 fjx0 = _mm256_setzero_ps();
1259 fjy0 = _mm256_setzero_ps();
1260 fjz0 = _mm256_setzero_ps();
1262 /**************************
1263 * CALCULATE INTERACTIONS *
1264 **************************/
1266 r00 = _mm256_mul_ps(rsq00,rinv00);
1267 r00 = _mm256_andnot_ps(dummy_mask,r00);
1269 /* Compute parameters for interactions between i and j atoms */
1270 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1271 vdwioffsetptr0+vdwjidx0B,
1272 vdwioffsetptr0+vdwjidx0C,
1273 vdwioffsetptr0+vdwjidx0D,
1274 vdwioffsetptr0+vdwjidx0E,
1275 vdwioffsetptr0+vdwjidx0F,
1276 vdwioffsetptr0+vdwjidx0G,
1277 vdwioffsetptr0+vdwjidx0H,
1280 /* Calculate table index by multiplying r with table scale and truncate to integer */
1281 rt = _mm256_mul_ps(r00,vftabscale);
1282 vfitab = _mm256_cvttps_epi32(rt);
1283 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1284 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1285 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1286 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1287 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
1288 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
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)));
1325 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1327 /* Calculate temporary vectorial force */
1328 tx = _mm256_mul_ps(fscal,dx00);
1329 ty = _mm256_mul_ps(fscal,dy00);
1330 tz = _mm256_mul_ps(fscal,dz00);
1332 /* Update vectorial force */
1333 fix0 = _mm256_add_ps(fix0,tx);
1334 fiy0 = _mm256_add_ps(fiy0,ty);
1335 fiz0 = _mm256_add_ps(fiz0,tz);
1337 fjx0 = _mm256_add_ps(fjx0,tx);
1338 fjy0 = _mm256_add_ps(fjy0,ty);
1339 fjz0 = _mm256_add_ps(fjz0,tz);
1341 /**************************
1342 * CALCULATE INTERACTIONS *
1343 **************************/
1345 /* Compute parameters for interactions between i and j atoms */
1346 qq10 = _mm256_mul_ps(iq1,jq0);
1348 /* REACTION-FIELD ELECTROSTATICS */
1349 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
1353 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1355 /* Calculate temporary vectorial force */
1356 tx = _mm256_mul_ps(fscal,dx10);
1357 ty = _mm256_mul_ps(fscal,dy10);
1358 tz = _mm256_mul_ps(fscal,dz10);
1360 /* Update vectorial force */
1361 fix1 = _mm256_add_ps(fix1,tx);
1362 fiy1 = _mm256_add_ps(fiy1,ty);
1363 fiz1 = _mm256_add_ps(fiz1,tz);
1365 fjx0 = _mm256_add_ps(fjx0,tx);
1366 fjy0 = _mm256_add_ps(fjy0,ty);
1367 fjz0 = _mm256_add_ps(fjz0,tz);
1369 /**************************
1370 * CALCULATE INTERACTIONS *
1371 **************************/
1373 /* Compute parameters for interactions between i and j atoms */
1374 qq20 = _mm256_mul_ps(iq2,jq0);
1376 /* REACTION-FIELD ELECTROSTATICS */
1377 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
1381 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1383 /* Calculate temporary vectorial force */
1384 tx = _mm256_mul_ps(fscal,dx20);
1385 ty = _mm256_mul_ps(fscal,dy20);
1386 tz = _mm256_mul_ps(fscal,dz20);
1388 /* Update vectorial force */
1389 fix2 = _mm256_add_ps(fix2,tx);
1390 fiy2 = _mm256_add_ps(fiy2,ty);
1391 fiz2 = _mm256_add_ps(fiz2,tz);
1393 fjx0 = _mm256_add_ps(fjx0,tx);
1394 fjy0 = _mm256_add_ps(fjy0,ty);
1395 fjz0 = _mm256_add_ps(fjz0,tz);
1397 /**************************
1398 * CALCULATE INTERACTIONS *
1399 **************************/
1401 /* Compute parameters for interactions between i and j atoms */
1402 qq30 = _mm256_mul_ps(iq3,jq0);
1404 /* REACTION-FIELD ELECTROSTATICS */
1405 felec = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_mul_ps(rinv30,rinvsq30),krf2));
1409 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1411 /* Calculate temporary vectorial force */
1412 tx = _mm256_mul_ps(fscal,dx30);
1413 ty = _mm256_mul_ps(fscal,dy30);
1414 tz = _mm256_mul_ps(fscal,dz30);
1416 /* Update vectorial force */
1417 fix3 = _mm256_add_ps(fix3,tx);
1418 fiy3 = _mm256_add_ps(fiy3,ty);
1419 fiz3 = _mm256_add_ps(fiz3,tz);
1421 fjx0 = _mm256_add_ps(fjx0,tx);
1422 fjy0 = _mm256_add_ps(fjy0,ty);
1423 fjz0 = _mm256_add_ps(fjz0,tz);
1425 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1426 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1427 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1428 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1429 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1430 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1431 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1432 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1434 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1436 /* Inner loop uses 133 flops */
1439 /* End of innermost loop */
1441 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1442 f+i_coord_offset,fshift+i_shift_offset);
1444 /* Increment number of inner iterations */
1445 inneriter += j_index_end - j_index_start;
1447 /* Outer loop uses 24 flops */
1450 /* Increment number of outer iterations */
1453 /* Update outer/inner flops */
1455 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*133);