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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_ElecEw_VdwCSTab_GeomW4P1_VF_avx_256_single
54 * Electrostatics interaction: Ewald
55 * VdW interaction: CubicSplineTable
56 * Geometry: Water4-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEw_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;
116 __m128i ewitab_lo,ewitab_hi;
117 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
118 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
120 __m256 dummy_mask,cutoff_mask;
121 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
122 __m256 one = _mm256_set1_ps(1.0);
123 __m256 two = _mm256_set1_ps(2.0);
129 jindex = nlist->jindex;
131 shiftidx = nlist->shift;
133 shiftvec = fr->shift_vec[0];
134 fshift = fr->fshift[0];
135 facel = _mm256_set1_ps(fr->epsfac);
136 charge = mdatoms->chargeA;
137 nvdwtype = fr->ntype;
139 vdwtype = mdatoms->typeA;
141 vftab = kernel_data->table_vdw->data;
142 vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
144 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
145 beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
146 beta2 = _mm256_mul_ps(beta,beta);
147 beta3 = _mm256_mul_ps(beta,beta2);
149 ewtab = fr->ic->tabq_coul_FDV0;
150 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
151 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
153 /* Setup water-specific parameters */
154 inr = nlist->iinr[0];
155 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
156 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
157 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
158 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
160 /* Avoid stupid compiler warnings */
161 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
174 for(iidx=0;iidx<4*DIM;iidx++)
179 /* Start outer loop over neighborlists */
180 for(iidx=0; iidx<nri; iidx++)
182 /* Load shift vector for this list */
183 i_shift_offset = DIM*shiftidx[iidx];
185 /* Load limits for loop over neighbors */
186 j_index_start = jindex[iidx];
187 j_index_end = jindex[iidx+1];
189 /* Get outer coordinate index */
191 i_coord_offset = DIM*inr;
193 /* Load i particle coords and add shift vector */
194 gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
195 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
197 fix0 = _mm256_setzero_ps();
198 fiy0 = _mm256_setzero_ps();
199 fiz0 = _mm256_setzero_ps();
200 fix1 = _mm256_setzero_ps();
201 fiy1 = _mm256_setzero_ps();
202 fiz1 = _mm256_setzero_ps();
203 fix2 = _mm256_setzero_ps();
204 fiy2 = _mm256_setzero_ps();
205 fiz2 = _mm256_setzero_ps();
206 fix3 = _mm256_setzero_ps();
207 fiy3 = _mm256_setzero_ps();
208 fiz3 = _mm256_setzero_ps();
210 /* Reset potential sums */
211 velecsum = _mm256_setzero_ps();
212 vvdwsum = _mm256_setzero_ps();
214 /* Start inner kernel loop */
215 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
218 /* Get j neighbor index, and coordinate index */
227 j_coord_offsetA = DIM*jnrA;
228 j_coord_offsetB = DIM*jnrB;
229 j_coord_offsetC = DIM*jnrC;
230 j_coord_offsetD = DIM*jnrD;
231 j_coord_offsetE = DIM*jnrE;
232 j_coord_offsetF = DIM*jnrF;
233 j_coord_offsetG = DIM*jnrG;
234 j_coord_offsetH = DIM*jnrH;
236 /* load j atom coordinates */
237 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
238 x+j_coord_offsetC,x+j_coord_offsetD,
239 x+j_coord_offsetE,x+j_coord_offsetF,
240 x+j_coord_offsetG,x+j_coord_offsetH,
243 /* Calculate displacement vector */
244 dx00 = _mm256_sub_ps(ix0,jx0);
245 dy00 = _mm256_sub_ps(iy0,jy0);
246 dz00 = _mm256_sub_ps(iz0,jz0);
247 dx10 = _mm256_sub_ps(ix1,jx0);
248 dy10 = _mm256_sub_ps(iy1,jy0);
249 dz10 = _mm256_sub_ps(iz1,jz0);
250 dx20 = _mm256_sub_ps(ix2,jx0);
251 dy20 = _mm256_sub_ps(iy2,jy0);
252 dz20 = _mm256_sub_ps(iz2,jz0);
253 dx30 = _mm256_sub_ps(ix3,jx0);
254 dy30 = _mm256_sub_ps(iy3,jy0);
255 dz30 = _mm256_sub_ps(iz3,jz0);
257 /* Calculate squared distance and things based on it */
258 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
259 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
260 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
261 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
263 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
264 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
265 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
266 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
268 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
269 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
270 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
272 /* Load parameters for j particles */
273 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
274 charge+jnrC+0,charge+jnrD+0,
275 charge+jnrE+0,charge+jnrF+0,
276 charge+jnrG+0,charge+jnrH+0);
277 vdwjidx0A = 2*vdwtype[jnrA+0];
278 vdwjidx0B = 2*vdwtype[jnrB+0];
279 vdwjidx0C = 2*vdwtype[jnrC+0];
280 vdwjidx0D = 2*vdwtype[jnrD+0];
281 vdwjidx0E = 2*vdwtype[jnrE+0];
282 vdwjidx0F = 2*vdwtype[jnrF+0];
283 vdwjidx0G = 2*vdwtype[jnrG+0];
284 vdwjidx0H = 2*vdwtype[jnrH+0];
286 fjx0 = _mm256_setzero_ps();
287 fjy0 = _mm256_setzero_ps();
288 fjz0 = _mm256_setzero_ps();
290 /**************************
291 * CALCULATE INTERACTIONS *
292 **************************/
294 r00 = _mm256_mul_ps(rsq00,rinv00);
296 /* Compute parameters for interactions between i and j atoms */
297 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
298 vdwioffsetptr0+vdwjidx0B,
299 vdwioffsetptr0+vdwjidx0C,
300 vdwioffsetptr0+vdwjidx0D,
301 vdwioffsetptr0+vdwjidx0E,
302 vdwioffsetptr0+vdwjidx0F,
303 vdwioffsetptr0+vdwjidx0G,
304 vdwioffsetptr0+vdwjidx0H,
307 /* Calculate table index by multiplying r with table scale and truncate to integer */
308 rt = _mm256_mul_ps(r00,vftabscale);
309 vfitab = _mm256_cvttps_epi32(rt);
310 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
311 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
312 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
313 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
314 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
315 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
317 /* CUBIC SPLINE TABLE DISPERSION */
318 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
319 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
320 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
321 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
322 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
323 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
324 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
325 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
326 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
327 Heps = _mm256_mul_ps(vfeps,H);
328 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
329 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
330 vvdw6 = _mm256_mul_ps(c6_00,VV);
331 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
332 fvdw6 = _mm256_mul_ps(c6_00,FF);
334 /* CUBIC SPLINE TABLE REPULSION */
335 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
336 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
337 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
338 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
339 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
340 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
341 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
342 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
343 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
344 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
345 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
346 Heps = _mm256_mul_ps(vfeps,H);
347 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
348 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
349 vvdw12 = _mm256_mul_ps(c12_00,VV);
350 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
351 fvdw12 = _mm256_mul_ps(c12_00,FF);
352 vvdw = _mm256_add_ps(vvdw12,vvdw6);
353 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
355 /* Update potential sum for this i atom from the interaction with this j atom. */
356 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
360 /* Calculate temporary vectorial force */
361 tx = _mm256_mul_ps(fscal,dx00);
362 ty = _mm256_mul_ps(fscal,dy00);
363 tz = _mm256_mul_ps(fscal,dz00);
365 /* Update vectorial force */
366 fix0 = _mm256_add_ps(fix0,tx);
367 fiy0 = _mm256_add_ps(fiy0,ty);
368 fiz0 = _mm256_add_ps(fiz0,tz);
370 fjx0 = _mm256_add_ps(fjx0,tx);
371 fjy0 = _mm256_add_ps(fjy0,ty);
372 fjz0 = _mm256_add_ps(fjz0,tz);
374 /**************************
375 * CALCULATE INTERACTIONS *
376 **************************/
378 r10 = _mm256_mul_ps(rsq10,rinv10);
380 /* Compute parameters for interactions between i and j atoms */
381 qq10 = _mm256_mul_ps(iq1,jq0);
383 /* EWALD ELECTROSTATICS */
385 /* Analytical PME correction */
386 zeta2 = _mm256_mul_ps(beta2,rsq10);
387 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
388 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
389 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
390 felec = _mm256_mul_ps(qq10,felec);
391 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
392 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
393 velec = _mm256_sub_ps(rinv10,pmecorrV);
394 velec = _mm256_mul_ps(qq10,velec);
396 /* Update potential sum for this i atom from the interaction with this j atom. */
397 velecsum = _mm256_add_ps(velecsum,velec);
401 /* Calculate temporary vectorial force */
402 tx = _mm256_mul_ps(fscal,dx10);
403 ty = _mm256_mul_ps(fscal,dy10);
404 tz = _mm256_mul_ps(fscal,dz10);
406 /* Update vectorial force */
407 fix1 = _mm256_add_ps(fix1,tx);
408 fiy1 = _mm256_add_ps(fiy1,ty);
409 fiz1 = _mm256_add_ps(fiz1,tz);
411 fjx0 = _mm256_add_ps(fjx0,tx);
412 fjy0 = _mm256_add_ps(fjy0,ty);
413 fjz0 = _mm256_add_ps(fjz0,tz);
415 /**************************
416 * CALCULATE INTERACTIONS *
417 **************************/
419 r20 = _mm256_mul_ps(rsq20,rinv20);
421 /* Compute parameters for interactions between i and j atoms */
422 qq20 = _mm256_mul_ps(iq2,jq0);
424 /* EWALD ELECTROSTATICS */
426 /* Analytical PME correction */
427 zeta2 = _mm256_mul_ps(beta2,rsq20);
428 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
429 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
430 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
431 felec = _mm256_mul_ps(qq20,felec);
432 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
433 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
434 velec = _mm256_sub_ps(rinv20,pmecorrV);
435 velec = _mm256_mul_ps(qq20,velec);
437 /* Update potential sum for this i atom from the interaction with this j atom. */
438 velecsum = _mm256_add_ps(velecsum,velec);
442 /* Calculate temporary vectorial force */
443 tx = _mm256_mul_ps(fscal,dx20);
444 ty = _mm256_mul_ps(fscal,dy20);
445 tz = _mm256_mul_ps(fscal,dz20);
447 /* Update vectorial force */
448 fix2 = _mm256_add_ps(fix2,tx);
449 fiy2 = _mm256_add_ps(fiy2,ty);
450 fiz2 = _mm256_add_ps(fiz2,tz);
452 fjx0 = _mm256_add_ps(fjx0,tx);
453 fjy0 = _mm256_add_ps(fjy0,ty);
454 fjz0 = _mm256_add_ps(fjz0,tz);
456 /**************************
457 * CALCULATE INTERACTIONS *
458 **************************/
460 r30 = _mm256_mul_ps(rsq30,rinv30);
462 /* Compute parameters for interactions between i and j atoms */
463 qq30 = _mm256_mul_ps(iq3,jq0);
465 /* EWALD ELECTROSTATICS */
467 /* Analytical PME correction */
468 zeta2 = _mm256_mul_ps(beta2,rsq30);
469 rinv3 = _mm256_mul_ps(rinvsq30,rinv30);
470 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
471 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
472 felec = _mm256_mul_ps(qq30,felec);
473 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
474 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
475 velec = _mm256_sub_ps(rinv30,pmecorrV);
476 velec = _mm256_mul_ps(qq30,velec);
478 /* Update potential sum for this i atom from the interaction with this j atom. */
479 velecsum = _mm256_add_ps(velecsum,velec);
483 /* Calculate temporary vectorial force */
484 tx = _mm256_mul_ps(fscal,dx30);
485 ty = _mm256_mul_ps(fscal,dy30);
486 tz = _mm256_mul_ps(fscal,dz30);
488 /* Update vectorial force */
489 fix3 = _mm256_add_ps(fix3,tx);
490 fiy3 = _mm256_add_ps(fiy3,ty);
491 fiz3 = _mm256_add_ps(fiz3,tz);
493 fjx0 = _mm256_add_ps(fjx0,tx);
494 fjy0 = _mm256_add_ps(fjy0,ty);
495 fjz0 = _mm256_add_ps(fjz0,tz);
497 fjptrA = f+j_coord_offsetA;
498 fjptrB = f+j_coord_offsetB;
499 fjptrC = f+j_coord_offsetC;
500 fjptrD = f+j_coord_offsetD;
501 fjptrE = f+j_coord_offsetE;
502 fjptrF = f+j_coord_offsetF;
503 fjptrG = f+j_coord_offsetG;
504 fjptrH = f+j_coord_offsetH;
506 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
508 /* Inner loop uses 311 flops */
514 /* Get j neighbor index, and coordinate index */
515 jnrlistA = jjnr[jidx];
516 jnrlistB = jjnr[jidx+1];
517 jnrlistC = jjnr[jidx+2];
518 jnrlistD = jjnr[jidx+3];
519 jnrlistE = jjnr[jidx+4];
520 jnrlistF = jjnr[jidx+5];
521 jnrlistG = jjnr[jidx+6];
522 jnrlistH = jjnr[jidx+7];
523 /* Sign of each element will be negative for non-real atoms.
524 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
525 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
527 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
528 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
530 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
531 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
532 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
533 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
534 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
535 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
536 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
537 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
538 j_coord_offsetA = DIM*jnrA;
539 j_coord_offsetB = DIM*jnrB;
540 j_coord_offsetC = DIM*jnrC;
541 j_coord_offsetD = DIM*jnrD;
542 j_coord_offsetE = DIM*jnrE;
543 j_coord_offsetF = DIM*jnrF;
544 j_coord_offsetG = DIM*jnrG;
545 j_coord_offsetH = DIM*jnrH;
547 /* load j atom coordinates */
548 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
549 x+j_coord_offsetC,x+j_coord_offsetD,
550 x+j_coord_offsetE,x+j_coord_offsetF,
551 x+j_coord_offsetG,x+j_coord_offsetH,
554 /* Calculate displacement vector */
555 dx00 = _mm256_sub_ps(ix0,jx0);
556 dy00 = _mm256_sub_ps(iy0,jy0);
557 dz00 = _mm256_sub_ps(iz0,jz0);
558 dx10 = _mm256_sub_ps(ix1,jx0);
559 dy10 = _mm256_sub_ps(iy1,jy0);
560 dz10 = _mm256_sub_ps(iz1,jz0);
561 dx20 = _mm256_sub_ps(ix2,jx0);
562 dy20 = _mm256_sub_ps(iy2,jy0);
563 dz20 = _mm256_sub_ps(iz2,jz0);
564 dx30 = _mm256_sub_ps(ix3,jx0);
565 dy30 = _mm256_sub_ps(iy3,jy0);
566 dz30 = _mm256_sub_ps(iz3,jz0);
568 /* Calculate squared distance and things based on it */
569 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
570 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
571 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
572 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
574 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
575 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
576 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
577 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
579 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
580 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
581 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
583 /* Load parameters for j particles */
584 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
585 charge+jnrC+0,charge+jnrD+0,
586 charge+jnrE+0,charge+jnrF+0,
587 charge+jnrG+0,charge+jnrH+0);
588 vdwjidx0A = 2*vdwtype[jnrA+0];
589 vdwjidx0B = 2*vdwtype[jnrB+0];
590 vdwjidx0C = 2*vdwtype[jnrC+0];
591 vdwjidx0D = 2*vdwtype[jnrD+0];
592 vdwjidx0E = 2*vdwtype[jnrE+0];
593 vdwjidx0F = 2*vdwtype[jnrF+0];
594 vdwjidx0G = 2*vdwtype[jnrG+0];
595 vdwjidx0H = 2*vdwtype[jnrH+0];
597 fjx0 = _mm256_setzero_ps();
598 fjy0 = _mm256_setzero_ps();
599 fjz0 = _mm256_setzero_ps();
601 /**************************
602 * CALCULATE INTERACTIONS *
603 **************************/
605 r00 = _mm256_mul_ps(rsq00,rinv00);
606 r00 = _mm256_andnot_ps(dummy_mask,r00);
608 /* Compute parameters for interactions between i and j atoms */
609 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
610 vdwioffsetptr0+vdwjidx0B,
611 vdwioffsetptr0+vdwjidx0C,
612 vdwioffsetptr0+vdwjidx0D,
613 vdwioffsetptr0+vdwjidx0E,
614 vdwioffsetptr0+vdwjidx0F,
615 vdwioffsetptr0+vdwjidx0G,
616 vdwioffsetptr0+vdwjidx0H,
619 /* Calculate table index by multiplying r with table scale and truncate to integer */
620 rt = _mm256_mul_ps(r00,vftabscale);
621 vfitab = _mm256_cvttps_epi32(rt);
622 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
623 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
624 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
625 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
626 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
627 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
629 /* CUBIC SPLINE TABLE DISPERSION */
630 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
631 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
632 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
633 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
634 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
635 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
636 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
637 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
638 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
639 Heps = _mm256_mul_ps(vfeps,H);
640 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
641 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
642 vvdw6 = _mm256_mul_ps(c6_00,VV);
643 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
644 fvdw6 = _mm256_mul_ps(c6_00,FF);
646 /* CUBIC SPLINE TABLE REPULSION */
647 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
648 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
649 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
650 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
651 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
652 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
653 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
654 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
655 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
656 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
657 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
658 Heps = _mm256_mul_ps(vfeps,H);
659 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
660 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
661 vvdw12 = _mm256_mul_ps(c12_00,VV);
662 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
663 fvdw12 = _mm256_mul_ps(c12_00,FF);
664 vvdw = _mm256_add_ps(vvdw12,vvdw6);
665 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
667 /* Update potential sum for this i atom from the interaction with this j atom. */
668 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
669 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
673 fscal = _mm256_andnot_ps(dummy_mask,fscal);
675 /* Calculate temporary vectorial force */
676 tx = _mm256_mul_ps(fscal,dx00);
677 ty = _mm256_mul_ps(fscal,dy00);
678 tz = _mm256_mul_ps(fscal,dz00);
680 /* Update vectorial force */
681 fix0 = _mm256_add_ps(fix0,tx);
682 fiy0 = _mm256_add_ps(fiy0,ty);
683 fiz0 = _mm256_add_ps(fiz0,tz);
685 fjx0 = _mm256_add_ps(fjx0,tx);
686 fjy0 = _mm256_add_ps(fjy0,ty);
687 fjz0 = _mm256_add_ps(fjz0,tz);
689 /**************************
690 * CALCULATE INTERACTIONS *
691 **************************/
693 r10 = _mm256_mul_ps(rsq10,rinv10);
694 r10 = _mm256_andnot_ps(dummy_mask,r10);
696 /* Compute parameters for interactions between i and j atoms */
697 qq10 = _mm256_mul_ps(iq1,jq0);
699 /* EWALD ELECTROSTATICS */
701 /* Analytical PME correction */
702 zeta2 = _mm256_mul_ps(beta2,rsq10);
703 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
704 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
705 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
706 felec = _mm256_mul_ps(qq10,felec);
707 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
708 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
709 velec = _mm256_sub_ps(rinv10,pmecorrV);
710 velec = _mm256_mul_ps(qq10,velec);
712 /* Update potential sum for this i atom from the interaction with this j atom. */
713 velec = _mm256_andnot_ps(dummy_mask,velec);
714 velecsum = _mm256_add_ps(velecsum,velec);
718 fscal = _mm256_andnot_ps(dummy_mask,fscal);
720 /* Calculate temporary vectorial force */
721 tx = _mm256_mul_ps(fscal,dx10);
722 ty = _mm256_mul_ps(fscal,dy10);
723 tz = _mm256_mul_ps(fscal,dz10);
725 /* Update vectorial force */
726 fix1 = _mm256_add_ps(fix1,tx);
727 fiy1 = _mm256_add_ps(fiy1,ty);
728 fiz1 = _mm256_add_ps(fiz1,tz);
730 fjx0 = _mm256_add_ps(fjx0,tx);
731 fjy0 = _mm256_add_ps(fjy0,ty);
732 fjz0 = _mm256_add_ps(fjz0,tz);
734 /**************************
735 * CALCULATE INTERACTIONS *
736 **************************/
738 r20 = _mm256_mul_ps(rsq20,rinv20);
739 r20 = _mm256_andnot_ps(dummy_mask,r20);
741 /* Compute parameters for interactions between i and j atoms */
742 qq20 = _mm256_mul_ps(iq2,jq0);
744 /* EWALD ELECTROSTATICS */
746 /* Analytical PME correction */
747 zeta2 = _mm256_mul_ps(beta2,rsq20);
748 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
749 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
750 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
751 felec = _mm256_mul_ps(qq20,felec);
752 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
753 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
754 velec = _mm256_sub_ps(rinv20,pmecorrV);
755 velec = _mm256_mul_ps(qq20,velec);
757 /* Update potential sum for this i atom from the interaction with this j atom. */
758 velec = _mm256_andnot_ps(dummy_mask,velec);
759 velecsum = _mm256_add_ps(velecsum,velec);
763 fscal = _mm256_andnot_ps(dummy_mask,fscal);
765 /* Calculate temporary vectorial force */
766 tx = _mm256_mul_ps(fscal,dx20);
767 ty = _mm256_mul_ps(fscal,dy20);
768 tz = _mm256_mul_ps(fscal,dz20);
770 /* Update vectorial force */
771 fix2 = _mm256_add_ps(fix2,tx);
772 fiy2 = _mm256_add_ps(fiy2,ty);
773 fiz2 = _mm256_add_ps(fiz2,tz);
775 fjx0 = _mm256_add_ps(fjx0,tx);
776 fjy0 = _mm256_add_ps(fjy0,ty);
777 fjz0 = _mm256_add_ps(fjz0,tz);
779 /**************************
780 * CALCULATE INTERACTIONS *
781 **************************/
783 r30 = _mm256_mul_ps(rsq30,rinv30);
784 r30 = _mm256_andnot_ps(dummy_mask,r30);
786 /* Compute parameters for interactions between i and j atoms */
787 qq30 = _mm256_mul_ps(iq3,jq0);
789 /* EWALD ELECTROSTATICS */
791 /* Analytical PME correction */
792 zeta2 = _mm256_mul_ps(beta2,rsq30);
793 rinv3 = _mm256_mul_ps(rinvsq30,rinv30);
794 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
795 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
796 felec = _mm256_mul_ps(qq30,felec);
797 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
798 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
799 velec = _mm256_sub_ps(rinv30,pmecorrV);
800 velec = _mm256_mul_ps(qq30,velec);
802 /* Update potential sum for this i atom from the interaction with this j atom. */
803 velec = _mm256_andnot_ps(dummy_mask,velec);
804 velecsum = _mm256_add_ps(velecsum,velec);
808 fscal = _mm256_andnot_ps(dummy_mask,fscal);
810 /* Calculate temporary vectorial force */
811 tx = _mm256_mul_ps(fscal,dx30);
812 ty = _mm256_mul_ps(fscal,dy30);
813 tz = _mm256_mul_ps(fscal,dz30);
815 /* Update vectorial force */
816 fix3 = _mm256_add_ps(fix3,tx);
817 fiy3 = _mm256_add_ps(fiy3,ty);
818 fiz3 = _mm256_add_ps(fiz3,tz);
820 fjx0 = _mm256_add_ps(fjx0,tx);
821 fjy0 = _mm256_add_ps(fjy0,ty);
822 fjz0 = _mm256_add_ps(fjz0,tz);
824 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
825 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
826 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
827 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
828 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
829 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
830 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
831 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
833 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
835 /* Inner loop uses 315 flops */
838 /* End of innermost loop */
840 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
841 f+i_coord_offset,fshift+i_shift_offset);
844 /* Update potential energies */
845 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
846 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
848 /* Increment number of inner iterations */
849 inneriter += j_index_end - j_index_start;
851 /* Outer loop uses 26 flops */
854 /* Increment number of outer iterations */
857 /* Update outer/inner flops */
859 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*315);
862 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW4P1_F_avx_256_single
863 * Electrostatics interaction: Ewald
864 * VdW interaction: CubicSplineTable
865 * Geometry: Water4-Particle
866 * Calculate force/pot: Force
869 nb_kernel_ElecEw_VdwCSTab_GeomW4P1_F_avx_256_single
870 (t_nblist * gmx_restrict nlist,
871 rvec * gmx_restrict xx,
872 rvec * gmx_restrict ff,
873 t_forcerec * gmx_restrict fr,
874 t_mdatoms * gmx_restrict mdatoms,
875 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
876 t_nrnb * gmx_restrict nrnb)
878 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
879 * just 0 for non-waters.
880 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
881 * jnr indices corresponding to data put in the four positions in the SIMD register.
883 int i_shift_offset,i_coord_offset,outeriter,inneriter;
884 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
885 int jnrA,jnrB,jnrC,jnrD;
886 int jnrE,jnrF,jnrG,jnrH;
887 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
888 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
889 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
890 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
891 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
893 real *shiftvec,*fshift,*x,*f;
894 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
896 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
897 real * vdwioffsetptr0;
898 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
899 real * vdwioffsetptr1;
900 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
901 real * vdwioffsetptr2;
902 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
903 real * vdwioffsetptr3;
904 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
905 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
906 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
907 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
908 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
909 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
910 __m256 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
911 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
914 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
917 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
918 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
920 __m128i vfitab_lo,vfitab_hi;
921 __m128i ifour = _mm_set1_epi32(4);
922 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
925 __m128i ewitab_lo,ewitab_hi;
926 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
927 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
929 __m256 dummy_mask,cutoff_mask;
930 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
931 __m256 one = _mm256_set1_ps(1.0);
932 __m256 two = _mm256_set1_ps(2.0);
938 jindex = nlist->jindex;
940 shiftidx = nlist->shift;
942 shiftvec = fr->shift_vec[0];
943 fshift = fr->fshift[0];
944 facel = _mm256_set1_ps(fr->epsfac);
945 charge = mdatoms->chargeA;
946 nvdwtype = fr->ntype;
948 vdwtype = mdatoms->typeA;
950 vftab = kernel_data->table_vdw->data;
951 vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
953 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
954 beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
955 beta2 = _mm256_mul_ps(beta,beta);
956 beta3 = _mm256_mul_ps(beta,beta2);
958 ewtab = fr->ic->tabq_coul_F;
959 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
960 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
962 /* Setup water-specific parameters */
963 inr = nlist->iinr[0];
964 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
965 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
966 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
967 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
969 /* Avoid stupid compiler warnings */
970 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
983 for(iidx=0;iidx<4*DIM;iidx++)
988 /* Start outer loop over neighborlists */
989 for(iidx=0; iidx<nri; iidx++)
991 /* Load shift vector for this list */
992 i_shift_offset = DIM*shiftidx[iidx];
994 /* Load limits for loop over neighbors */
995 j_index_start = jindex[iidx];
996 j_index_end = jindex[iidx+1];
998 /* Get outer coordinate index */
1000 i_coord_offset = DIM*inr;
1002 /* Load i particle coords and add shift vector */
1003 gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1004 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1006 fix0 = _mm256_setzero_ps();
1007 fiy0 = _mm256_setzero_ps();
1008 fiz0 = _mm256_setzero_ps();
1009 fix1 = _mm256_setzero_ps();
1010 fiy1 = _mm256_setzero_ps();
1011 fiz1 = _mm256_setzero_ps();
1012 fix2 = _mm256_setzero_ps();
1013 fiy2 = _mm256_setzero_ps();
1014 fiz2 = _mm256_setzero_ps();
1015 fix3 = _mm256_setzero_ps();
1016 fiy3 = _mm256_setzero_ps();
1017 fiz3 = _mm256_setzero_ps();
1019 /* Start inner kernel loop */
1020 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
1023 /* Get j neighbor index, and coordinate index */
1025 jnrB = jjnr[jidx+1];
1026 jnrC = jjnr[jidx+2];
1027 jnrD = jjnr[jidx+3];
1028 jnrE = jjnr[jidx+4];
1029 jnrF = jjnr[jidx+5];
1030 jnrG = jjnr[jidx+6];
1031 jnrH = jjnr[jidx+7];
1032 j_coord_offsetA = DIM*jnrA;
1033 j_coord_offsetB = DIM*jnrB;
1034 j_coord_offsetC = DIM*jnrC;
1035 j_coord_offsetD = DIM*jnrD;
1036 j_coord_offsetE = DIM*jnrE;
1037 j_coord_offsetF = DIM*jnrF;
1038 j_coord_offsetG = DIM*jnrG;
1039 j_coord_offsetH = DIM*jnrH;
1041 /* load j atom coordinates */
1042 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1043 x+j_coord_offsetC,x+j_coord_offsetD,
1044 x+j_coord_offsetE,x+j_coord_offsetF,
1045 x+j_coord_offsetG,x+j_coord_offsetH,
1048 /* Calculate displacement vector */
1049 dx00 = _mm256_sub_ps(ix0,jx0);
1050 dy00 = _mm256_sub_ps(iy0,jy0);
1051 dz00 = _mm256_sub_ps(iz0,jz0);
1052 dx10 = _mm256_sub_ps(ix1,jx0);
1053 dy10 = _mm256_sub_ps(iy1,jy0);
1054 dz10 = _mm256_sub_ps(iz1,jz0);
1055 dx20 = _mm256_sub_ps(ix2,jx0);
1056 dy20 = _mm256_sub_ps(iy2,jy0);
1057 dz20 = _mm256_sub_ps(iz2,jz0);
1058 dx30 = _mm256_sub_ps(ix3,jx0);
1059 dy30 = _mm256_sub_ps(iy3,jy0);
1060 dz30 = _mm256_sub_ps(iz3,jz0);
1062 /* Calculate squared distance and things based on it */
1063 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1064 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1065 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1066 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
1068 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
1069 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
1070 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
1071 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
1073 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
1074 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
1075 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
1077 /* Load parameters for j particles */
1078 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1079 charge+jnrC+0,charge+jnrD+0,
1080 charge+jnrE+0,charge+jnrF+0,
1081 charge+jnrG+0,charge+jnrH+0);
1082 vdwjidx0A = 2*vdwtype[jnrA+0];
1083 vdwjidx0B = 2*vdwtype[jnrB+0];
1084 vdwjidx0C = 2*vdwtype[jnrC+0];
1085 vdwjidx0D = 2*vdwtype[jnrD+0];
1086 vdwjidx0E = 2*vdwtype[jnrE+0];
1087 vdwjidx0F = 2*vdwtype[jnrF+0];
1088 vdwjidx0G = 2*vdwtype[jnrG+0];
1089 vdwjidx0H = 2*vdwtype[jnrH+0];
1091 fjx0 = _mm256_setzero_ps();
1092 fjy0 = _mm256_setzero_ps();
1093 fjz0 = _mm256_setzero_ps();
1095 /**************************
1096 * CALCULATE INTERACTIONS *
1097 **************************/
1099 r00 = _mm256_mul_ps(rsq00,rinv00);
1101 /* Compute parameters for interactions between i and j atoms */
1102 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1103 vdwioffsetptr0+vdwjidx0B,
1104 vdwioffsetptr0+vdwjidx0C,
1105 vdwioffsetptr0+vdwjidx0D,
1106 vdwioffsetptr0+vdwjidx0E,
1107 vdwioffsetptr0+vdwjidx0F,
1108 vdwioffsetptr0+vdwjidx0G,
1109 vdwioffsetptr0+vdwjidx0H,
1112 /* Calculate table index by multiplying r with table scale and truncate to integer */
1113 rt = _mm256_mul_ps(r00,vftabscale);
1114 vfitab = _mm256_cvttps_epi32(rt);
1115 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1116 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1117 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1118 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1119 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
1120 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
1122 /* CUBIC SPLINE TABLE DISPERSION */
1123 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1124 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1125 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1126 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1127 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1128 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1129 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1130 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1131 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1132 Heps = _mm256_mul_ps(vfeps,H);
1133 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1134 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1135 fvdw6 = _mm256_mul_ps(c6_00,FF);
1137 /* CUBIC SPLINE TABLE REPULSION */
1138 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
1139 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
1140 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1141 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1142 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1143 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1144 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1145 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1146 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1147 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1148 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1149 Heps = _mm256_mul_ps(vfeps,H);
1150 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1151 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1152 fvdw12 = _mm256_mul_ps(c12_00,FF);
1153 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
1157 /* Calculate temporary vectorial force */
1158 tx = _mm256_mul_ps(fscal,dx00);
1159 ty = _mm256_mul_ps(fscal,dy00);
1160 tz = _mm256_mul_ps(fscal,dz00);
1162 /* Update vectorial force */
1163 fix0 = _mm256_add_ps(fix0,tx);
1164 fiy0 = _mm256_add_ps(fiy0,ty);
1165 fiz0 = _mm256_add_ps(fiz0,tz);
1167 fjx0 = _mm256_add_ps(fjx0,tx);
1168 fjy0 = _mm256_add_ps(fjy0,ty);
1169 fjz0 = _mm256_add_ps(fjz0,tz);
1171 /**************************
1172 * CALCULATE INTERACTIONS *
1173 **************************/
1175 r10 = _mm256_mul_ps(rsq10,rinv10);
1177 /* Compute parameters for interactions between i and j atoms */
1178 qq10 = _mm256_mul_ps(iq1,jq0);
1180 /* EWALD ELECTROSTATICS */
1182 /* Analytical PME correction */
1183 zeta2 = _mm256_mul_ps(beta2,rsq10);
1184 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
1185 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1186 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1187 felec = _mm256_mul_ps(qq10,felec);
1191 /* Calculate temporary vectorial force */
1192 tx = _mm256_mul_ps(fscal,dx10);
1193 ty = _mm256_mul_ps(fscal,dy10);
1194 tz = _mm256_mul_ps(fscal,dz10);
1196 /* Update vectorial force */
1197 fix1 = _mm256_add_ps(fix1,tx);
1198 fiy1 = _mm256_add_ps(fiy1,ty);
1199 fiz1 = _mm256_add_ps(fiz1,tz);
1201 fjx0 = _mm256_add_ps(fjx0,tx);
1202 fjy0 = _mm256_add_ps(fjy0,ty);
1203 fjz0 = _mm256_add_ps(fjz0,tz);
1205 /**************************
1206 * CALCULATE INTERACTIONS *
1207 **************************/
1209 r20 = _mm256_mul_ps(rsq20,rinv20);
1211 /* Compute parameters for interactions between i and j atoms */
1212 qq20 = _mm256_mul_ps(iq2,jq0);
1214 /* EWALD ELECTROSTATICS */
1216 /* Analytical PME correction */
1217 zeta2 = _mm256_mul_ps(beta2,rsq20);
1218 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
1219 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1220 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1221 felec = _mm256_mul_ps(qq20,felec);
1225 /* Calculate temporary vectorial force */
1226 tx = _mm256_mul_ps(fscal,dx20);
1227 ty = _mm256_mul_ps(fscal,dy20);
1228 tz = _mm256_mul_ps(fscal,dz20);
1230 /* Update vectorial force */
1231 fix2 = _mm256_add_ps(fix2,tx);
1232 fiy2 = _mm256_add_ps(fiy2,ty);
1233 fiz2 = _mm256_add_ps(fiz2,tz);
1235 fjx0 = _mm256_add_ps(fjx0,tx);
1236 fjy0 = _mm256_add_ps(fjy0,ty);
1237 fjz0 = _mm256_add_ps(fjz0,tz);
1239 /**************************
1240 * CALCULATE INTERACTIONS *
1241 **************************/
1243 r30 = _mm256_mul_ps(rsq30,rinv30);
1245 /* Compute parameters for interactions between i and j atoms */
1246 qq30 = _mm256_mul_ps(iq3,jq0);
1248 /* EWALD ELECTROSTATICS */
1250 /* Analytical PME correction */
1251 zeta2 = _mm256_mul_ps(beta2,rsq30);
1252 rinv3 = _mm256_mul_ps(rinvsq30,rinv30);
1253 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1254 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1255 felec = _mm256_mul_ps(qq30,felec);
1259 /* Calculate temporary vectorial force */
1260 tx = _mm256_mul_ps(fscal,dx30);
1261 ty = _mm256_mul_ps(fscal,dy30);
1262 tz = _mm256_mul_ps(fscal,dz30);
1264 /* Update vectorial force */
1265 fix3 = _mm256_add_ps(fix3,tx);
1266 fiy3 = _mm256_add_ps(fiy3,ty);
1267 fiz3 = _mm256_add_ps(fiz3,tz);
1269 fjx0 = _mm256_add_ps(fjx0,tx);
1270 fjy0 = _mm256_add_ps(fjy0,ty);
1271 fjz0 = _mm256_add_ps(fjz0,tz);
1273 fjptrA = f+j_coord_offsetA;
1274 fjptrB = f+j_coord_offsetB;
1275 fjptrC = f+j_coord_offsetC;
1276 fjptrD = f+j_coord_offsetD;
1277 fjptrE = f+j_coord_offsetE;
1278 fjptrF = f+j_coord_offsetF;
1279 fjptrG = f+j_coord_offsetG;
1280 fjptrH = f+j_coord_offsetH;
1282 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1284 /* Inner loop uses 219 flops */
1287 if(jidx<j_index_end)
1290 /* Get j neighbor index, and coordinate index */
1291 jnrlistA = jjnr[jidx];
1292 jnrlistB = jjnr[jidx+1];
1293 jnrlistC = jjnr[jidx+2];
1294 jnrlistD = jjnr[jidx+3];
1295 jnrlistE = jjnr[jidx+4];
1296 jnrlistF = jjnr[jidx+5];
1297 jnrlistG = jjnr[jidx+6];
1298 jnrlistH = jjnr[jidx+7];
1299 /* Sign of each element will be negative for non-real atoms.
1300 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1301 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1303 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1304 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1306 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1307 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1308 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1309 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1310 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
1311 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
1312 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
1313 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
1314 j_coord_offsetA = DIM*jnrA;
1315 j_coord_offsetB = DIM*jnrB;
1316 j_coord_offsetC = DIM*jnrC;
1317 j_coord_offsetD = DIM*jnrD;
1318 j_coord_offsetE = DIM*jnrE;
1319 j_coord_offsetF = DIM*jnrF;
1320 j_coord_offsetG = DIM*jnrG;
1321 j_coord_offsetH = DIM*jnrH;
1323 /* load j atom coordinates */
1324 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1325 x+j_coord_offsetC,x+j_coord_offsetD,
1326 x+j_coord_offsetE,x+j_coord_offsetF,
1327 x+j_coord_offsetG,x+j_coord_offsetH,
1330 /* Calculate displacement vector */
1331 dx00 = _mm256_sub_ps(ix0,jx0);
1332 dy00 = _mm256_sub_ps(iy0,jy0);
1333 dz00 = _mm256_sub_ps(iz0,jz0);
1334 dx10 = _mm256_sub_ps(ix1,jx0);
1335 dy10 = _mm256_sub_ps(iy1,jy0);
1336 dz10 = _mm256_sub_ps(iz1,jz0);
1337 dx20 = _mm256_sub_ps(ix2,jx0);
1338 dy20 = _mm256_sub_ps(iy2,jy0);
1339 dz20 = _mm256_sub_ps(iz2,jz0);
1340 dx30 = _mm256_sub_ps(ix3,jx0);
1341 dy30 = _mm256_sub_ps(iy3,jy0);
1342 dz30 = _mm256_sub_ps(iz3,jz0);
1344 /* Calculate squared distance and things based on it */
1345 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1346 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1347 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1348 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
1350 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
1351 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
1352 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
1353 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
1355 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
1356 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
1357 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
1359 /* Load parameters for j particles */
1360 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1361 charge+jnrC+0,charge+jnrD+0,
1362 charge+jnrE+0,charge+jnrF+0,
1363 charge+jnrG+0,charge+jnrH+0);
1364 vdwjidx0A = 2*vdwtype[jnrA+0];
1365 vdwjidx0B = 2*vdwtype[jnrB+0];
1366 vdwjidx0C = 2*vdwtype[jnrC+0];
1367 vdwjidx0D = 2*vdwtype[jnrD+0];
1368 vdwjidx0E = 2*vdwtype[jnrE+0];
1369 vdwjidx0F = 2*vdwtype[jnrF+0];
1370 vdwjidx0G = 2*vdwtype[jnrG+0];
1371 vdwjidx0H = 2*vdwtype[jnrH+0];
1373 fjx0 = _mm256_setzero_ps();
1374 fjy0 = _mm256_setzero_ps();
1375 fjz0 = _mm256_setzero_ps();
1377 /**************************
1378 * CALCULATE INTERACTIONS *
1379 **************************/
1381 r00 = _mm256_mul_ps(rsq00,rinv00);
1382 r00 = _mm256_andnot_ps(dummy_mask,r00);
1384 /* Compute parameters for interactions between i and j atoms */
1385 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1386 vdwioffsetptr0+vdwjidx0B,
1387 vdwioffsetptr0+vdwjidx0C,
1388 vdwioffsetptr0+vdwjidx0D,
1389 vdwioffsetptr0+vdwjidx0E,
1390 vdwioffsetptr0+vdwjidx0F,
1391 vdwioffsetptr0+vdwjidx0G,
1392 vdwioffsetptr0+vdwjidx0H,
1395 /* Calculate table index by multiplying r with table scale and truncate to integer */
1396 rt = _mm256_mul_ps(r00,vftabscale);
1397 vfitab = _mm256_cvttps_epi32(rt);
1398 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1399 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1400 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1401 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1402 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
1403 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
1405 /* CUBIC SPLINE TABLE DISPERSION */
1406 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1407 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1408 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1409 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1410 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1411 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1412 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1413 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1414 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1415 Heps = _mm256_mul_ps(vfeps,H);
1416 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1417 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1418 fvdw6 = _mm256_mul_ps(c6_00,FF);
1420 /* CUBIC SPLINE TABLE REPULSION */
1421 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
1422 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
1423 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1424 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1425 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1426 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1427 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1428 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1429 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1430 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1431 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1432 Heps = _mm256_mul_ps(vfeps,H);
1433 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1434 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1435 fvdw12 = _mm256_mul_ps(c12_00,FF);
1436 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
1440 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1442 /* Calculate temporary vectorial force */
1443 tx = _mm256_mul_ps(fscal,dx00);
1444 ty = _mm256_mul_ps(fscal,dy00);
1445 tz = _mm256_mul_ps(fscal,dz00);
1447 /* Update vectorial force */
1448 fix0 = _mm256_add_ps(fix0,tx);
1449 fiy0 = _mm256_add_ps(fiy0,ty);
1450 fiz0 = _mm256_add_ps(fiz0,tz);
1452 fjx0 = _mm256_add_ps(fjx0,tx);
1453 fjy0 = _mm256_add_ps(fjy0,ty);
1454 fjz0 = _mm256_add_ps(fjz0,tz);
1456 /**************************
1457 * CALCULATE INTERACTIONS *
1458 **************************/
1460 r10 = _mm256_mul_ps(rsq10,rinv10);
1461 r10 = _mm256_andnot_ps(dummy_mask,r10);
1463 /* Compute parameters for interactions between i and j atoms */
1464 qq10 = _mm256_mul_ps(iq1,jq0);
1466 /* EWALD ELECTROSTATICS */
1468 /* Analytical PME correction */
1469 zeta2 = _mm256_mul_ps(beta2,rsq10);
1470 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
1471 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1472 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1473 felec = _mm256_mul_ps(qq10,felec);
1477 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1479 /* Calculate temporary vectorial force */
1480 tx = _mm256_mul_ps(fscal,dx10);
1481 ty = _mm256_mul_ps(fscal,dy10);
1482 tz = _mm256_mul_ps(fscal,dz10);
1484 /* Update vectorial force */
1485 fix1 = _mm256_add_ps(fix1,tx);
1486 fiy1 = _mm256_add_ps(fiy1,ty);
1487 fiz1 = _mm256_add_ps(fiz1,tz);
1489 fjx0 = _mm256_add_ps(fjx0,tx);
1490 fjy0 = _mm256_add_ps(fjy0,ty);
1491 fjz0 = _mm256_add_ps(fjz0,tz);
1493 /**************************
1494 * CALCULATE INTERACTIONS *
1495 **************************/
1497 r20 = _mm256_mul_ps(rsq20,rinv20);
1498 r20 = _mm256_andnot_ps(dummy_mask,r20);
1500 /* Compute parameters for interactions between i and j atoms */
1501 qq20 = _mm256_mul_ps(iq2,jq0);
1503 /* EWALD ELECTROSTATICS */
1505 /* Analytical PME correction */
1506 zeta2 = _mm256_mul_ps(beta2,rsq20);
1507 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
1508 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1509 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1510 felec = _mm256_mul_ps(qq20,felec);
1514 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1516 /* Calculate temporary vectorial force */
1517 tx = _mm256_mul_ps(fscal,dx20);
1518 ty = _mm256_mul_ps(fscal,dy20);
1519 tz = _mm256_mul_ps(fscal,dz20);
1521 /* Update vectorial force */
1522 fix2 = _mm256_add_ps(fix2,tx);
1523 fiy2 = _mm256_add_ps(fiy2,ty);
1524 fiz2 = _mm256_add_ps(fiz2,tz);
1526 fjx0 = _mm256_add_ps(fjx0,tx);
1527 fjy0 = _mm256_add_ps(fjy0,ty);
1528 fjz0 = _mm256_add_ps(fjz0,tz);
1530 /**************************
1531 * CALCULATE INTERACTIONS *
1532 **************************/
1534 r30 = _mm256_mul_ps(rsq30,rinv30);
1535 r30 = _mm256_andnot_ps(dummy_mask,r30);
1537 /* Compute parameters for interactions between i and j atoms */
1538 qq30 = _mm256_mul_ps(iq3,jq0);
1540 /* EWALD ELECTROSTATICS */
1542 /* Analytical PME correction */
1543 zeta2 = _mm256_mul_ps(beta2,rsq30);
1544 rinv3 = _mm256_mul_ps(rinvsq30,rinv30);
1545 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1546 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1547 felec = _mm256_mul_ps(qq30,felec);
1551 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1553 /* Calculate temporary vectorial force */
1554 tx = _mm256_mul_ps(fscal,dx30);
1555 ty = _mm256_mul_ps(fscal,dy30);
1556 tz = _mm256_mul_ps(fscal,dz30);
1558 /* Update vectorial force */
1559 fix3 = _mm256_add_ps(fix3,tx);
1560 fiy3 = _mm256_add_ps(fiy3,ty);
1561 fiz3 = _mm256_add_ps(fiz3,tz);
1563 fjx0 = _mm256_add_ps(fjx0,tx);
1564 fjy0 = _mm256_add_ps(fjy0,ty);
1565 fjz0 = _mm256_add_ps(fjz0,tz);
1567 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1568 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1569 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1570 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1571 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1572 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1573 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1574 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1576 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1578 /* Inner loop uses 223 flops */
1581 /* End of innermost loop */
1583 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1584 f+i_coord_offset,fshift+i_shift_offset);
1586 /* Increment number of inner iterations */
1587 inneriter += j_index_end - j_index_start;
1589 /* Outer loop uses 24 flops */
1592 /* Increment number of outer iterations */
1595 /* Update outer/inner flops */
1597 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*223);