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36 * Note: this file was generated by the GROMACS avx_256_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_avx_256_single.h"
48 #include "kernelutil_x86_avx_256_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW4P1_VF_avx_256_single
52 * Electrostatics interaction: Ewald
53 * VdW interaction: LennardJones
54 * Geometry: Water4-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEw_VdwLJ_GeomW4P1_VF_avx_256_single
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrE,jnrF,jnrG,jnrH;
76 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
77 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
78 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
80 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
82 real *shiftvec,*fshift,*x,*f;
83 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
85 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 real * vdwioffsetptr0;
87 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 real * vdwioffsetptr1;
89 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 real * vdwioffsetptr2;
91 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
92 real * vdwioffsetptr3;
93 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
94 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
95 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
96 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
97 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
98 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
99 __m256 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
100 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
103 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
106 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
107 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
109 __m128i ewitab_lo,ewitab_hi;
110 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
111 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
113 __m256 dummy_mask,cutoff_mask;
114 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
115 __m256 one = _mm256_set1_ps(1.0);
116 __m256 two = _mm256_set1_ps(2.0);
122 jindex = nlist->jindex;
124 shiftidx = nlist->shift;
126 shiftvec = fr->shift_vec[0];
127 fshift = fr->fshift[0];
128 facel = _mm256_set1_ps(fr->epsfac);
129 charge = mdatoms->chargeA;
130 nvdwtype = fr->ntype;
132 vdwtype = mdatoms->typeA;
134 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
135 beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
136 beta2 = _mm256_mul_ps(beta,beta);
137 beta3 = _mm256_mul_ps(beta,beta2);
139 ewtab = fr->ic->tabq_coul_FDV0;
140 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
141 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
143 /* Setup water-specific parameters */
144 inr = nlist->iinr[0];
145 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
146 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
147 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
148 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
150 /* Avoid stupid compiler warnings */
151 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
164 for(iidx=0;iidx<4*DIM;iidx++)
169 /* Start outer loop over neighborlists */
170 for(iidx=0; iidx<nri; iidx++)
172 /* Load shift vector for this list */
173 i_shift_offset = DIM*shiftidx[iidx];
175 /* Load limits for loop over neighbors */
176 j_index_start = jindex[iidx];
177 j_index_end = jindex[iidx+1];
179 /* Get outer coordinate index */
181 i_coord_offset = DIM*inr;
183 /* Load i particle coords and add shift vector */
184 gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
185 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
187 fix0 = _mm256_setzero_ps();
188 fiy0 = _mm256_setzero_ps();
189 fiz0 = _mm256_setzero_ps();
190 fix1 = _mm256_setzero_ps();
191 fiy1 = _mm256_setzero_ps();
192 fiz1 = _mm256_setzero_ps();
193 fix2 = _mm256_setzero_ps();
194 fiy2 = _mm256_setzero_ps();
195 fiz2 = _mm256_setzero_ps();
196 fix3 = _mm256_setzero_ps();
197 fiy3 = _mm256_setzero_ps();
198 fiz3 = _mm256_setzero_ps();
200 /* Reset potential sums */
201 velecsum = _mm256_setzero_ps();
202 vvdwsum = _mm256_setzero_ps();
204 /* Start inner kernel loop */
205 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
208 /* Get j neighbor index, and coordinate index */
217 j_coord_offsetA = DIM*jnrA;
218 j_coord_offsetB = DIM*jnrB;
219 j_coord_offsetC = DIM*jnrC;
220 j_coord_offsetD = DIM*jnrD;
221 j_coord_offsetE = DIM*jnrE;
222 j_coord_offsetF = DIM*jnrF;
223 j_coord_offsetG = DIM*jnrG;
224 j_coord_offsetH = DIM*jnrH;
226 /* load j atom coordinates */
227 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
228 x+j_coord_offsetC,x+j_coord_offsetD,
229 x+j_coord_offsetE,x+j_coord_offsetF,
230 x+j_coord_offsetG,x+j_coord_offsetH,
233 /* Calculate displacement vector */
234 dx00 = _mm256_sub_ps(ix0,jx0);
235 dy00 = _mm256_sub_ps(iy0,jy0);
236 dz00 = _mm256_sub_ps(iz0,jz0);
237 dx10 = _mm256_sub_ps(ix1,jx0);
238 dy10 = _mm256_sub_ps(iy1,jy0);
239 dz10 = _mm256_sub_ps(iz1,jz0);
240 dx20 = _mm256_sub_ps(ix2,jx0);
241 dy20 = _mm256_sub_ps(iy2,jy0);
242 dz20 = _mm256_sub_ps(iz2,jz0);
243 dx30 = _mm256_sub_ps(ix3,jx0);
244 dy30 = _mm256_sub_ps(iy3,jy0);
245 dz30 = _mm256_sub_ps(iz3,jz0);
247 /* Calculate squared distance and things based on it */
248 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
249 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
250 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
251 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
253 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
254 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
255 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
257 rinvsq00 = gmx_mm256_inv_ps(rsq00);
258 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
259 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
260 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
262 /* Load parameters for j particles */
263 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
264 charge+jnrC+0,charge+jnrD+0,
265 charge+jnrE+0,charge+jnrF+0,
266 charge+jnrG+0,charge+jnrH+0);
267 vdwjidx0A = 2*vdwtype[jnrA+0];
268 vdwjidx0B = 2*vdwtype[jnrB+0];
269 vdwjidx0C = 2*vdwtype[jnrC+0];
270 vdwjidx0D = 2*vdwtype[jnrD+0];
271 vdwjidx0E = 2*vdwtype[jnrE+0];
272 vdwjidx0F = 2*vdwtype[jnrF+0];
273 vdwjidx0G = 2*vdwtype[jnrG+0];
274 vdwjidx0H = 2*vdwtype[jnrH+0];
276 fjx0 = _mm256_setzero_ps();
277 fjy0 = _mm256_setzero_ps();
278 fjz0 = _mm256_setzero_ps();
280 /**************************
281 * CALCULATE INTERACTIONS *
282 **************************/
284 /* Compute parameters for interactions between i and j atoms */
285 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
286 vdwioffsetptr0+vdwjidx0B,
287 vdwioffsetptr0+vdwjidx0C,
288 vdwioffsetptr0+vdwjidx0D,
289 vdwioffsetptr0+vdwjidx0E,
290 vdwioffsetptr0+vdwjidx0F,
291 vdwioffsetptr0+vdwjidx0G,
292 vdwioffsetptr0+vdwjidx0H,
295 /* LENNARD-JONES DISPERSION/REPULSION */
297 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
298 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
299 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
300 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
301 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
303 /* Update potential sum for this i atom from the interaction with this j atom. */
304 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
308 /* Calculate temporary vectorial force */
309 tx = _mm256_mul_ps(fscal,dx00);
310 ty = _mm256_mul_ps(fscal,dy00);
311 tz = _mm256_mul_ps(fscal,dz00);
313 /* Update vectorial force */
314 fix0 = _mm256_add_ps(fix0,tx);
315 fiy0 = _mm256_add_ps(fiy0,ty);
316 fiz0 = _mm256_add_ps(fiz0,tz);
318 fjx0 = _mm256_add_ps(fjx0,tx);
319 fjy0 = _mm256_add_ps(fjy0,ty);
320 fjz0 = _mm256_add_ps(fjz0,tz);
322 /**************************
323 * CALCULATE INTERACTIONS *
324 **************************/
326 r10 = _mm256_mul_ps(rsq10,rinv10);
328 /* Compute parameters for interactions between i and j atoms */
329 qq10 = _mm256_mul_ps(iq1,jq0);
331 /* EWALD ELECTROSTATICS */
333 /* Analytical PME correction */
334 zeta2 = _mm256_mul_ps(beta2,rsq10);
335 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
336 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
337 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
338 felec = _mm256_mul_ps(qq10,felec);
339 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
340 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
341 velec = _mm256_sub_ps(rinv10,pmecorrV);
342 velec = _mm256_mul_ps(qq10,velec);
344 /* Update potential sum for this i atom from the interaction with this j atom. */
345 velecsum = _mm256_add_ps(velecsum,velec);
349 /* Calculate temporary vectorial force */
350 tx = _mm256_mul_ps(fscal,dx10);
351 ty = _mm256_mul_ps(fscal,dy10);
352 tz = _mm256_mul_ps(fscal,dz10);
354 /* Update vectorial force */
355 fix1 = _mm256_add_ps(fix1,tx);
356 fiy1 = _mm256_add_ps(fiy1,ty);
357 fiz1 = _mm256_add_ps(fiz1,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 r20 = _mm256_mul_ps(rsq20,rinv20);
369 /* Compute parameters for interactions between i and j atoms */
370 qq20 = _mm256_mul_ps(iq2,jq0);
372 /* EWALD ELECTROSTATICS */
374 /* Analytical PME correction */
375 zeta2 = _mm256_mul_ps(beta2,rsq20);
376 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
377 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
378 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
379 felec = _mm256_mul_ps(qq20,felec);
380 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
381 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
382 velec = _mm256_sub_ps(rinv20,pmecorrV);
383 velec = _mm256_mul_ps(qq20,velec);
385 /* Update potential sum for this i atom from the interaction with this j atom. */
386 velecsum = _mm256_add_ps(velecsum,velec);
390 /* Calculate temporary vectorial force */
391 tx = _mm256_mul_ps(fscal,dx20);
392 ty = _mm256_mul_ps(fscal,dy20);
393 tz = _mm256_mul_ps(fscal,dz20);
395 /* Update vectorial force */
396 fix2 = _mm256_add_ps(fix2,tx);
397 fiy2 = _mm256_add_ps(fiy2,ty);
398 fiz2 = _mm256_add_ps(fiz2,tz);
400 fjx0 = _mm256_add_ps(fjx0,tx);
401 fjy0 = _mm256_add_ps(fjy0,ty);
402 fjz0 = _mm256_add_ps(fjz0,tz);
404 /**************************
405 * CALCULATE INTERACTIONS *
406 **************************/
408 r30 = _mm256_mul_ps(rsq30,rinv30);
410 /* Compute parameters for interactions between i and j atoms */
411 qq30 = _mm256_mul_ps(iq3,jq0);
413 /* EWALD ELECTROSTATICS */
415 /* Analytical PME correction */
416 zeta2 = _mm256_mul_ps(beta2,rsq30);
417 rinv3 = _mm256_mul_ps(rinvsq30,rinv30);
418 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
419 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
420 felec = _mm256_mul_ps(qq30,felec);
421 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
422 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
423 velec = _mm256_sub_ps(rinv30,pmecorrV);
424 velec = _mm256_mul_ps(qq30,velec);
426 /* Update potential sum for this i atom from the interaction with this j atom. */
427 velecsum = _mm256_add_ps(velecsum,velec);
431 /* Calculate temporary vectorial force */
432 tx = _mm256_mul_ps(fscal,dx30);
433 ty = _mm256_mul_ps(fscal,dy30);
434 tz = _mm256_mul_ps(fscal,dz30);
436 /* Update vectorial force */
437 fix3 = _mm256_add_ps(fix3,tx);
438 fiy3 = _mm256_add_ps(fiy3,ty);
439 fiz3 = _mm256_add_ps(fiz3,tz);
441 fjx0 = _mm256_add_ps(fjx0,tx);
442 fjy0 = _mm256_add_ps(fjy0,ty);
443 fjz0 = _mm256_add_ps(fjz0,tz);
445 fjptrA = f+j_coord_offsetA;
446 fjptrB = f+j_coord_offsetB;
447 fjptrC = f+j_coord_offsetC;
448 fjptrD = f+j_coord_offsetD;
449 fjptrE = f+j_coord_offsetE;
450 fjptrF = f+j_coord_offsetF;
451 fjptrG = f+j_coord_offsetG;
452 fjptrH = f+j_coord_offsetH;
454 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
456 /* Inner loop uses 287 flops */
462 /* Get j neighbor index, and coordinate index */
463 jnrlistA = jjnr[jidx];
464 jnrlistB = jjnr[jidx+1];
465 jnrlistC = jjnr[jidx+2];
466 jnrlistD = jjnr[jidx+3];
467 jnrlistE = jjnr[jidx+4];
468 jnrlistF = jjnr[jidx+5];
469 jnrlistG = jjnr[jidx+6];
470 jnrlistH = jjnr[jidx+7];
471 /* Sign of each element will be negative for non-real atoms.
472 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
473 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
475 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
476 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
478 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
479 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
480 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
481 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
482 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
483 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
484 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
485 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
486 j_coord_offsetA = DIM*jnrA;
487 j_coord_offsetB = DIM*jnrB;
488 j_coord_offsetC = DIM*jnrC;
489 j_coord_offsetD = DIM*jnrD;
490 j_coord_offsetE = DIM*jnrE;
491 j_coord_offsetF = DIM*jnrF;
492 j_coord_offsetG = DIM*jnrG;
493 j_coord_offsetH = DIM*jnrH;
495 /* load j atom coordinates */
496 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
497 x+j_coord_offsetC,x+j_coord_offsetD,
498 x+j_coord_offsetE,x+j_coord_offsetF,
499 x+j_coord_offsetG,x+j_coord_offsetH,
502 /* Calculate displacement vector */
503 dx00 = _mm256_sub_ps(ix0,jx0);
504 dy00 = _mm256_sub_ps(iy0,jy0);
505 dz00 = _mm256_sub_ps(iz0,jz0);
506 dx10 = _mm256_sub_ps(ix1,jx0);
507 dy10 = _mm256_sub_ps(iy1,jy0);
508 dz10 = _mm256_sub_ps(iz1,jz0);
509 dx20 = _mm256_sub_ps(ix2,jx0);
510 dy20 = _mm256_sub_ps(iy2,jy0);
511 dz20 = _mm256_sub_ps(iz2,jz0);
512 dx30 = _mm256_sub_ps(ix3,jx0);
513 dy30 = _mm256_sub_ps(iy3,jy0);
514 dz30 = _mm256_sub_ps(iz3,jz0);
516 /* Calculate squared distance and things based on it */
517 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
518 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
519 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
520 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
522 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
523 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
524 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
526 rinvsq00 = gmx_mm256_inv_ps(rsq00);
527 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
528 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
529 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
531 /* Load parameters for j particles */
532 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
533 charge+jnrC+0,charge+jnrD+0,
534 charge+jnrE+0,charge+jnrF+0,
535 charge+jnrG+0,charge+jnrH+0);
536 vdwjidx0A = 2*vdwtype[jnrA+0];
537 vdwjidx0B = 2*vdwtype[jnrB+0];
538 vdwjidx0C = 2*vdwtype[jnrC+0];
539 vdwjidx0D = 2*vdwtype[jnrD+0];
540 vdwjidx0E = 2*vdwtype[jnrE+0];
541 vdwjidx0F = 2*vdwtype[jnrF+0];
542 vdwjidx0G = 2*vdwtype[jnrG+0];
543 vdwjidx0H = 2*vdwtype[jnrH+0];
545 fjx0 = _mm256_setzero_ps();
546 fjy0 = _mm256_setzero_ps();
547 fjz0 = _mm256_setzero_ps();
549 /**************************
550 * CALCULATE INTERACTIONS *
551 **************************/
553 /* Compute parameters for interactions between i and j atoms */
554 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
555 vdwioffsetptr0+vdwjidx0B,
556 vdwioffsetptr0+vdwjidx0C,
557 vdwioffsetptr0+vdwjidx0D,
558 vdwioffsetptr0+vdwjidx0E,
559 vdwioffsetptr0+vdwjidx0F,
560 vdwioffsetptr0+vdwjidx0G,
561 vdwioffsetptr0+vdwjidx0H,
564 /* LENNARD-JONES DISPERSION/REPULSION */
566 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
567 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
568 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
569 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
570 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
572 /* Update potential sum for this i atom from the interaction with this j atom. */
573 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
574 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
578 fscal = _mm256_andnot_ps(dummy_mask,fscal);
580 /* Calculate temporary vectorial force */
581 tx = _mm256_mul_ps(fscal,dx00);
582 ty = _mm256_mul_ps(fscal,dy00);
583 tz = _mm256_mul_ps(fscal,dz00);
585 /* Update vectorial force */
586 fix0 = _mm256_add_ps(fix0,tx);
587 fiy0 = _mm256_add_ps(fiy0,ty);
588 fiz0 = _mm256_add_ps(fiz0,tz);
590 fjx0 = _mm256_add_ps(fjx0,tx);
591 fjy0 = _mm256_add_ps(fjy0,ty);
592 fjz0 = _mm256_add_ps(fjz0,tz);
594 /**************************
595 * CALCULATE INTERACTIONS *
596 **************************/
598 r10 = _mm256_mul_ps(rsq10,rinv10);
599 r10 = _mm256_andnot_ps(dummy_mask,r10);
601 /* Compute parameters for interactions between i and j atoms */
602 qq10 = _mm256_mul_ps(iq1,jq0);
604 /* EWALD ELECTROSTATICS */
606 /* Analytical PME correction */
607 zeta2 = _mm256_mul_ps(beta2,rsq10);
608 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
609 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
610 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
611 felec = _mm256_mul_ps(qq10,felec);
612 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
613 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
614 velec = _mm256_sub_ps(rinv10,pmecorrV);
615 velec = _mm256_mul_ps(qq10,velec);
617 /* Update potential sum for this i atom from the interaction with this j atom. */
618 velec = _mm256_andnot_ps(dummy_mask,velec);
619 velecsum = _mm256_add_ps(velecsum,velec);
623 fscal = _mm256_andnot_ps(dummy_mask,fscal);
625 /* Calculate temporary vectorial force */
626 tx = _mm256_mul_ps(fscal,dx10);
627 ty = _mm256_mul_ps(fscal,dy10);
628 tz = _mm256_mul_ps(fscal,dz10);
630 /* Update vectorial force */
631 fix1 = _mm256_add_ps(fix1,tx);
632 fiy1 = _mm256_add_ps(fiy1,ty);
633 fiz1 = _mm256_add_ps(fiz1,tz);
635 fjx0 = _mm256_add_ps(fjx0,tx);
636 fjy0 = _mm256_add_ps(fjy0,ty);
637 fjz0 = _mm256_add_ps(fjz0,tz);
639 /**************************
640 * CALCULATE INTERACTIONS *
641 **************************/
643 r20 = _mm256_mul_ps(rsq20,rinv20);
644 r20 = _mm256_andnot_ps(dummy_mask,r20);
646 /* Compute parameters for interactions between i and j atoms */
647 qq20 = _mm256_mul_ps(iq2,jq0);
649 /* EWALD ELECTROSTATICS */
651 /* Analytical PME correction */
652 zeta2 = _mm256_mul_ps(beta2,rsq20);
653 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
654 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
655 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
656 felec = _mm256_mul_ps(qq20,felec);
657 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
658 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
659 velec = _mm256_sub_ps(rinv20,pmecorrV);
660 velec = _mm256_mul_ps(qq20,velec);
662 /* Update potential sum for this i atom from the interaction with this j atom. */
663 velec = _mm256_andnot_ps(dummy_mask,velec);
664 velecsum = _mm256_add_ps(velecsum,velec);
668 fscal = _mm256_andnot_ps(dummy_mask,fscal);
670 /* Calculate temporary vectorial force */
671 tx = _mm256_mul_ps(fscal,dx20);
672 ty = _mm256_mul_ps(fscal,dy20);
673 tz = _mm256_mul_ps(fscal,dz20);
675 /* Update vectorial force */
676 fix2 = _mm256_add_ps(fix2,tx);
677 fiy2 = _mm256_add_ps(fiy2,ty);
678 fiz2 = _mm256_add_ps(fiz2,tz);
680 fjx0 = _mm256_add_ps(fjx0,tx);
681 fjy0 = _mm256_add_ps(fjy0,ty);
682 fjz0 = _mm256_add_ps(fjz0,tz);
684 /**************************
685 * CALCULATE INTERACTIONS *
686 **************************/
688 r30 = _mm256_mul_ps(rsq30,rinv30);
689 r30 = _mm256_andnot_ps(dummy_mask,r30);
691 /* Compute parameters for interactions between i and j atoms */
692 qq30 = _mm256_mul_ps(iq3,jq0);
694 /* EWALD ELECTROSTATICS */
696 /* Analytical PME correction */
697 zeta2 = _mm256_mul_ps(beta2,rsq30);
698 rinv3 = _mm256_mul_ps(rinvsq30,rinv30);
699 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
700 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
701 felec = _mm256_mul_ps(qq30,felec);
702 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
703 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
704 velec = _mm256_sub_ps(rinv30,pmecorrV);
705 velec = _mm256_mul_ps(qq30,velec);
707 /* Update potential sum for this i atom from the interaction with this j atom. */
708 velec = _mm256_andnot_ps(dummy_mask,velec);
709 velecsum = _mm256_add_ps(velecsum,velec);
713 fscal = _mm256_andnot_ps(dummy_mask,fscal);
715 /* Calculate temporary vectorial force */
716 tx = _mm256_mul_ps(fscal,dx30);
717 ty = _mm256_mul_ps(fscal,dy30);
718 tz = _mm256_mul_ps(fscal,dz30);
720 /* Update vectorial force */
721 fix3 = _mm256_add_ps(fix3,tx);
722 fiy3 = _mm256_add_ps(fiy3,ty);
723 fiz3 = _mm256_add_ps(fiz3,tz);
725 fjx0 = _mm256_add_ps(fjx0,tx);
726 fjy0 = _mm256_add_ps(fjy0,ty);
727 fjz0 = _mm256_add_ps(fjz0,tz);
729 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
730 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
731 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
732 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
733 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
734 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
735 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
736 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
738 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
740 /* Inner loop uses 290 flops */
743 /* End of innermost loop */
745 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
746 f+i_coord_offset,fshift+i_shift_offset);
749 /* Update potential energies */
750 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
751 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
753 /* Increment number of inner iterations */
754 inneriter += j_index_end - j_index_start;
756 /* Outer loop uses 26 flops */
759 /* Increment number of outer iterations */
762 /* Update outer/inner flops */
764 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*290);
767 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW4P1_F_avx_256_single
768 * Electrostatics interaction: Ewald
769 * VdW interaction: LennardJones
770 * Geometry: Water4-Particle
771 * Calculate force/pot: Force
774 nb_kernel_ElecEw_VdwLJ_GeomW4P1_F_avx_256_single
775 (t_nblist * gmx_restrict nlist,
776 rvec * gmx_restrict xx,
777 rvec * gmx_restrict ff,
778 t_forcerec * gmx_restrict fr,
779 t_mdatoms * gmx_restrict mdatoms,
780 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
781 t_nrnb * gmx_restrict nrnb)
783 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
784 * just 0 for non-waters.
785 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
786 * jnr indices corresponding to data put in the four positions in the SIMD register.
788 int i_shift_offset,i_coord_offset,outeriter,inneriter;
789 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
790 int jnrA,jnrB,jnrC,jnrD;
791 int jnrE,jnrF,jnrG,jnrH;
792 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
793 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
794 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
795 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
796 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
798 real *shiftvec,*fshift,*x,*f;
799 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
801 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
802 real * vdwioffsetptr0;
803 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
804 real * vdwioffsetptr1;
805 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
806 real * vdwioffsetptr2;
807 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
808 real * vdwioffsetptr3;
809 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
810 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
811 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
812 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
813 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
814 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
815 __m256 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
816 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
819 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
822 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
823 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
825 __m128i ewitab_lo,ewitab_hi;
826 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
827 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
829 __m256 dummy_mask,cutoff_mask;
830 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
831 __m256 one = _mm256_set1_ps(1.0);
832 __m256 two = _mm256_set1_ps(2.0);
838 jindex = nlist->jindex;
840 shiftidx = nlist->shift;
842 shiftvec = fr->shift_vec[0];
843 fshift = fr->fshift[0];
844 facel = _mm256_set1_ps(fr->epsfac);
845 charge = mdatoms->chargeA;
846 nvdwtype = fr->ntype;
848 vdwtype = mdatoms->typeA;
850 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
851 beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
852 beta2 = _mm256_mul_ps(beta,beta);
853 beta3 = _mm256_mul_ps(beta,beta2);
855 ewtab = fr->ic->tabq_coul_F;
856 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
857 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
859 /* Setup water-specific parameters */
860 inr = nlist->iinr[0];
861 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
862 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
863 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
864 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
866 /* Avoid stupid compiler warnings */
867 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
880 for(iidx=0;iidx<4*DIM;iidx++)
885 /* Start outer loop over neighborlists */
886 for(iidx=0; iidx<nri; iidx++)
888 /* Load shift vector for this list */
889 i_shift_offset = DIM*shiftidx[iidx];
891 /* Load limits for loop over neighbors */
892 j_index_start = jindex[iidx];
893 j_index_end = jindex[iidx+1];
895 /* Get outer coordinate index */
897 i_coord_offset = DIM*inr;
899 /* Load i particle coords and add shift vector */
900 gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
901 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
903 fix0 = _mm256_setzero_ps();
904 fiy0 = _mm256_setzero_ps();
905 fiz0 = _mm256_setzero_ps();
906 fix1 = _mm256_setzero_ps();
907 fiy1 = _mm256_setzero_ps();
908 fiz1 = _mm256_setzero_ps();
909 fix2 = _mm256_setzero_ps();
910 fiy2 = _mm256_setzero_ps();
911 fiz2 = _mm256_setzero_ps();
912 fix3 = _mm256_setzero_ps();
913 fiy3 = _mm256_setzero_ps();
914 fiz3 = _mm256_setzero_ps();
916 /* Start inner kernel loop */
917 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
920 /* Get j neighbor index, and coordinate index */
929 j_coord_offsetA = DIM*jnrA;
930 j_coord_offsetB = DIM*jnrB;
931 j_coord_offsetC = DIM*jnrC;
932 j_coord_offsetD = DIM*jnrD;
933 j_coord_offsetE = DIM*jnrE;
934 j_coord_offsetF = DIM*jnrF;
935 j_coord_offsetG = DIM*jnrG;
936 j_coord_offsetH = DIM*jnrH;
938 /* load j atom coordinates */
939 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
940 x+j_coord_offsetC,x+j_coord_offsetD,
941 x+j_coord_offsetE,x+j_coord_offsetF,
942 x+j_coord_offsetG,x+j_coord_offsetH,
945 /* Calculate displacement vector */
946 dx00 = _mm256_sub_ps(ix0,jx0);
947 dy00 = _mm256_sub_ps(iy0,jy0);
948 dz00 = _mm256_sub_ps(iz0,jz0);
949 dx10 = _mm256_sub_ps(ix1,jx0);
950 dy10 = _mm256_sub_ps(iy1,jy0);
951 dz10 = _mm256_sub_ps(iz1,jz0);
952 dx20 = _mm256_sub_ps(ix2,jx0);
953 dy20 = _mm256_sub_ps(iy2,jy0);
954 dz20 = _mm256_sub_ps(iz2,jz0);
955 dx30 = _mm256_sub_ps(ix3,jx0);
956 dy30 = _mm256_sub_ps(iy3,jy0);
957 dz30 = _mm256_sub_ps(iz3,jz0);
959 /* Calculate squared distance and things based on it */
960 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
961 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
962 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
963 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
965 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
966 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
967 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
969 rinvsq00 = gmx_mm256_inv_ps(rsq00);
970 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
971 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
972 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
974 /* Load parameters for j particles */
975 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
976 charge+jnrC+0,charge+jnrD+0,
977 charge+jnrE+0,charge+jnrF+0,
978 charge+jnrG+0,charge+jnrH+0);
979 vdwjidx0A = 2*vdwtype[jnrA+0];
980 vdwjidx0B = 2*vdwtype[jnrB+0];
981 vdwjidx0C = 2*vdwtype[jnrC+0];
982 vdwjidx0D = 2*vdwtype[jnrD+0];
983 vdwjidx0E = 2*vdwtype[jnrE+0];
984 vdwjidx0F = 2*vdwtype[jnrF+0];
985 vdwjidx0G = 2*vdwtype[jnrG+0];
986 vdwjidx0H = 2*vdwtype[jnrH+0];
988 fjx0 = _mm256_setzero_ps();
989 fjy0 = _mm256_setzero_ps();
990 fjz0 = _mm256_setzero_ps();
992 /**************************
993 * CALCULATE INTERACTIONS *
994 **************************/
996 /* Compute parameters for interactions between i and j atoms */
997 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
998 vdwioffsetptr0+vdwjidx0B,
999 vdwioffsetptr0+vdwjidx0C,
1000 vdwioffsetptr0+vdwjidx0D,
1001 vdwioffsetptr0+vdwjidx0E,
1002 vdwioffsetptr0+vdwjidx0F,
1003 vdwioffsetptr0+vdwjidx0G,
1004 vdwioffsetptr0+vdwjidx0H,
1007 /* LENNARD-JONES DISPERSION/REPULSION */
1009 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1010 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
1014 /* Calculate temporary vectorial force */
1015 tx = _mm256_mul_ps(fscal,dx00);
1016 ty = _mm256_mul_ps(fscal,dy00);
1017 tz = _mm256_mul_ps(fscal,dz00);
1019 /* Update vectorial force */
1020 fix0 = _mm256_add_ps(fix0,tx);
1021 fiy0 = _mm256_add_ps(fiy0,ty);
1022 fiz0 = _mm256_add_ps(fiz0,tz);
1024 fjx0 = _mm256_add_ps(fjx0,tx);
1025 fjy0 = _mm256_add_ps(fjy0,ty);
1026 fjz0 = _mm256_add_ps(fjz0,tz);
1028 /**************************
1029 * CALCULATE INTERACTIONS *
1030 **************************/
1032 r10 = _mm256_mul_ps(rsq10,rinv10);
1034 /* Compute parameters for interactions between i and j atoms */
1035 qq10 = _mm256_mul_ps(iq1,jq0);
1037 /* EWALD ELECTROSTATICS */
1039 /* Analytical PME correction */
1040 zeta2 = _mm256_mul_ps(beta2,rsq10);
1041 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
1042 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1043 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1044 felec = _mm256_mul_ps(qq10,felec);
1048 /* Calculate temporary vectorial force */
1049 tx = _mm256_mul_ps(fscal,dx10);
1050 ty = _mm256_mul_ps(fscal,dy10);
1051 tz = _mm256_mul_ps(fscal,dz10);
1053 /* Update vectorial force */
1054 fix1 = _mm256_add_ps(fix1,tx);
1055 fiy1 = _mm256_add_ps(fiy1,ty);
1056 fiz1 = _mm256_add_ps(fiz1,tz);
1058 fjx0 = _mm256_add_ps(fjx0,tx);
1059 fjy0 = _mm256_add_ps(fjy0,ty);
1060 fjz0 = _mm256_add_ps(fjz0,tz);
1062 /**************************
1063 * CALCULATE INTERACTIONS *
1064 **************************/
1066 r20 = _mm256_mul_ps(rsq20,rinv20);
1068 /* Compute parameters for interactions between i and j atoms */
1069 qq20 = _mm256_mul_ps(iq2,jq0);
1071 /* EWALD ELECTROSTATICS */
1073 /* Analytical PME correction */
1074 zeta2 = _mm256_mul_ps(beta2,rsq20);
1075 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
1076 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1077 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1078 felec = _mm256_mul_ps(qq20,felec);
1082 /* Calculate temporary vectorial force */
1083 tx = _mm256_mul_ps(fscal,dx20);
1084 ty = _mm256_mul_ps(fscal,dy20);
1085 tz = _mm256_mul_ps(fscal,dz20);
1087 /* Update vectorial force */
1088 fix2 = _mm256_add_ps(fix2,tx);
1089 fiy2 = _mm256_add_ps(fiy2,ty);
1090 fiz2 = _mm256_add_ps(fiz2,tz);
1092 fjx0 = _mm256_add_ps(fjx0,tx);
1093 fjy0 = _mm256_add_ps(fjy0,ty);
1094 fjz0 = _mm256_add_ps(fjz0,tz);
1096 /**************************
1097 * CALCULATE INTERACTIONS *
1098 **************************/
1100 r30 = _mm256_mul_ps(rsq30,rinv30);
1102 /* Compute parameters for interactions between i and j atoms */
1103 qq30 = _mm256_mul_ps(iq3,jq0);
1105 /* EWALD ELECTROSTATICS */
1107 /* Analytical PME correction */
1108 zeta2 = _mm256_mul_ps(beta2,rsq30);
1109 rinv3 = _mm256_mul_ps(rinvsq30,rinv30);
1110 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1111 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1112 felec = _mm256_mul_ps(qq30,felec);
1116 /* Calculate temporary vectorial force */
1117 tx = _mm256_mul_ps(fscal,dx30);
1118 ty = _mm256_mul_ps(fscal,dy30);
1119 tz = _mm256_mul_ps(fscal,dz30);
1121 /* Update vectorial force */
1122 fix3 = _mm256_add_ps(fix3,tx);
1123 fiy3 = _mm256_add_ps(fiy3,ty);
1124 fiz3 = _mm256_add_ps(fiz3,tz);
1126 fjx0 = _mm256_add_ps(fjx0,tx);
1127 fjy0 = _mm256_add_ps(fjy0,ty);
1128 fjz0 = _mm256_add_ps(fjz0,tz);
1130 fjptrA = f+j_coord_offsetA;
1131 fjptrB = f+j_coord_offsetB;
1132 fjptrC = f+j_coord_offsetC;
1133 fjptrD = f+j_coord_offsetD;
1134 fjptrE = f+j_coord_offsetE;
1135 fjptrF = f+j_coord_offsetF;
1136 fjptrG = f+j_coord_offsetG;
1137 fjptrH = f+j_coord_offsetH;
1139 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1141 /* Inner loop uses 198 flops */
1144 if(jidx<j_index_end)
1147 /* Get j neighbor index, and coordinate index */
1148 jnrlistA = jjnr[jidx];
1149 jnrlistB = jjnr[jidx+1];
1150 jnrlistC = jjnr[jidx+2];
1151 jnrlistD = jjnr[jidx+3];
1152 jnrlistE = jjnr[jidx+4];
1153 jnrlistF = jjnr[jidx+5];
1154 jnrlistG = jjnr[jidx+6];
1155 jnrlistH = jjnr[jidx+7];
1156 /* Sign of each element will be negative for non-real atoms.
1157 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1158 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1160 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1161 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1163 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1164 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1165 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1166 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1167 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
1168 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
1169 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
1170 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
1171 j_coord_offsetA = DIM*jnrA;
1172 j_coord_offsetB = DIM*jnrB;
1173 j_coord_offsetC = DIM*jnrC;
1174 j_coord_offsetD = DIM*jnrD;
1175 j_coord_offsetE = DIM*jnrE;
1176 j_coord_offsetF = DIM*jnrF;
1177 j_coord_offsetG = DIM*jnrG;
1178 j_coord_offsetH = DIM*jnrH;
1180 /* load j atom coordinates */
1181 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1182 x+j_coord_offsetC,x+j_coord_offsetD,
1183 x+j_coord_offsetE,x+j_coord_offsetF,
1184 x+j_coord_offsetG,x+j_coord_offsetH,
1187 /* Calculate displacement vector */
1188 dx00 = _mm256_sub_ps(ix0,jx0);
1189 dy00 = _mm256_sub_ps(iy0,jy0);
1190 dz00 = _mm256_sub_ps(iz0,jz0);
1191 dx10 = _mm256_sub_ps(ix1,jx0);
1192 dy10 = _mm256_sub_ps(iy1,jy0);
1193 dz10 = _mm256_sub_ps(iz1,jz0);
1194 dx20 = _mm256_sub_ps(ix2,jx0);
1195 dy20 = _mm256_sub_ps(iy2,jy0);
1196 dz20 = _mm256_sub_ps(iz2,jz0);
1197 dx30 = _mm256_sub_ps(ix3,jx0);
1198 dy30 = _mm256_sub_ps(iy3,jy0);
1199 dz30 = _mm256_sub_ps(iz3,jz0);
1201 /* Calculate squared distance and things based on it */
1202 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1203 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1204 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1205 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
1207 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
1208 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
1209 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
1211 rinvsq00 = gmx_mm256_inv_ps(rsq00);
1212 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
1213 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
1214 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
1216 /* Load parameters for j particles */
1217 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1218 charge+jnrC+0,charge+jnrD+0,
1219 charge+jnrE+0,charge+jnrF+0,
1220 charge+jnrG+0,charge+jnrH+0);
1221 vdwjidx0A = 2*vdwtype[jnrA+0];
1222 vdwjidx0B = 2*vdwtype[jnrB+0];
1223 vdwjidx0C = 2*vdwtype[jnrC+0];
1224 vdwjidx0D = 2*vdwtype[jnrD+0];
1225 vdwjidx0E = 2*vdwtype[jnrE+0];
1226 vdwjidx0F = 2*vdwtype[jnrF+0];
1227 vdwjidx0G = 2*vdwtype[jnrG+0];
1228 vdwjidx0H = 2*vdwtype[jnrH+0];
1230 fjx0 = _mm256_setzero_ps();
1231 fjy0 = _mm256_setzero_ps();
1232 fjz0 = _mm256_setzero_ps();
1234 /**************************
1235 * CALCULATE INTERACTIONS *
1236 **************************/
1238 /* Compute parameters for interactions between i and j atoms */
1239 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1240 vdwioffsetptr0+vdwjidx0B,
1241 vdwioffsetptr0+vdwjidx0C,
1242 vdwioffsetptr0+vdwjidx0D,
1243 vdwioffsetptr0+vdwjidx0E,
1244 vdwioffsetptr0+vdwjidx0F,
1245 vdwioffsetptr0+vdwjidx0G,
1246 vdwioffsetptr0+vdwjidx0H,
1249 /* LENNARD-JONES DISPERSION/REPULSION */
1251 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1252 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
1256 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1258 /* Calculate temporary vectorial force */
1259 tx = _mm256_mul_ps(fscal,dx00);
1260 ty = _mm256_mul_ps(fscal,dy00);
1261 tz = _mm256_mul_ps(fscal,dz00);
1263 /* Update vectorial force */
1264 fix0 = _mm256_add_ps(fix0,tx);
1265 fiy0 = _mm256_add_ps(fiy0,ty);
1266 fiz0 = _mm256_add_ps(fiz0,tz);
1268 fjx0 = _mm256_add_ps(fjx0,tx);
1269 fjy0 = _mm256_add_ps(fjy0,ty);
1270 fjz0 = _mm256_add_ps(fjz0,tz);
1272 /**************************
1273 * CALCULATE INTERACTIONS *
1274 **************************/
1276 r10 = _mm256_mul_ps(rsq10,rinv10);
1277 r10 = _mm256_andnot_ps(dummy_mask,r10);
1279 /* Compute parameters for interactions between i and j atoms */
1280 qq10 = _mm256_mul_ps(iq1,jq0);
1282 /* EWALD ELECTROSTATICS */
1284 /* Analytical PME correction */
1285 zeta2 = _mm256_mul_ps(beta2,rsq10);
1286 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
1287 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1288 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1289 felec = _mm256_mul_ps(qq10,felec);
1293 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1295 /* Calculate temporary vectorial force */
1296 tx = _mm256_mul_ps(fscal,dx10);
1297 ty = _mm256_mul_ps(fscal,dy10);
1298 tz = _mm256_mul_ps(fscal,dz10);
1300 /* Update vectorial force */
1301 fix1 = _mm256_add_ps(fix1,tx);
1302 fiy1 = _mm256_add_ps(fiy1,ty);
1303 fiz1 = _mm256_add_ps(fiz1,tz);
1305 fjx0 = _mm256_add_ps(fjx0,tx);
1306 fjy0 = _mm256_add_ps(fjy0,ty);
1307 fjz0 = _mm256_add_ps(fjz0,tz);
1309 /**************************
1310 * CALCULATE INTERACTIONS *
1311 **************************/
1313 r20 = _mm256_mul_ps(rsq20,rinv20);
1314 r20 = _mm256_andnot_ps(dummy_mask,r20);
1316 /* Compute parameters for interactions between i and j atoms */
1317 qq20 = _mm256_mul_ps(iq2,jq0);
1319 /* EWALD ELECTROSTATICS */
1321 /* Analytical PME correction */
1322 zeta2 = _mm256_mul_ps(beta2,rsq20);
1323 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
1324 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1325 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1326 felec = _mm256_mul_ps(qq20,felec);
1330 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1332 /* Calculate temporary vectorial force */
1333 tx = _mm256_mul_ps(fscal,dx20);
1334 ty = _mm256_mul_ps(fscal,dy20);
1335 tz = _mm256_mul_ps(fscal,dz20);
1337 /* Update vectorial force */
1338 fix2 = _mm256_add_ps(fix2,tx);
1339 fiy2 = _mm256_add_ps(fiy2,ty);
1340 fiz2 = _mm256_add_ps(fiz2,tz);
1342 fjx0 = _mm256_add_ps(fjx0,tx);
1343 fjy0 = _mm256_add_ps(fjy0,ty);
1344 fjz0 = _mm256_add_ps(fjz0,tz);
1346 /**************************
1347 * CALCULATE INTERACTIONS *
1348 **************************/
1350 r30 = _mm256_mul_ps(rsq30,rinv30);
1351 r30 = _mm256_andnot_ps(dummy_mask,r30);
1353 /* Compute parameters for interactions between i and j atoms */
1354 qq30 = _mm256_mul_ps(iq3,jq0);
1356 /* EWALD ELECTROSTATICS */
1358 /* Analytical PME correction */
1359 zeta2 = _mm256_mul_ps(beta2,rsq30);
1360 rinv3 = _mm256_mul_ps(rinvsq30,rinv30);
1361 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1362 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1363 felec = _mm256_mul_ps(qq30,felec);
1367 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1369 /* Calculate temporary vectorial force */
1370 tx = _mm256_mul_ps(fscal,dx30);
1371 ty = _mm256_mul_ps(fscal,dy30);
1372 tz = _mm256_mul_ps(fscal,dz30);
1374 /* Update vectorial force */
1375 fix3 = _mm256_add_ps(fix3,tx);
1376 fiy3 = _mm256_add_ps(fiy3,ty);
1377 fiz3 = _mm256_add_ps(fiz3,tz);
1379 fjx0 = _mm256_add_ps(fjx0,tx);
1380 fjy0 = _mm256_add_ps(fjy0,ty);
1381 fjz0 = _mm256_add_ps(fjz0,tz);
1383 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1384 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1385 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1386 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1387 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1388 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1389 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1390 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1392 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1394 /* Inner loop uses 201 flops */
1397 /* End of innermost loop */
1399 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1400 f+i_coord_offset,fshift+i_shift_offset);
1402 /* Increment number of inner iterations */
1403 inneriter += j_index_end - j_index_start;
1405 /* Outer loop uses 24 flops */
1408 /* Increment number of outer iterations */
1411 /* Update outer/inner flops */
1413 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*201);