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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_ElecCoul_VdwLJ_GeomW3P1_VF_avx_256_single
54 * Electrostatics interaction: Coulomb
55 * VdW interaction: LennardJones
56 * Geometry: Water3-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCoul_VdwLJ_GeomW3P1_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 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 velec,felec,velecsum,facel,crf,krf,krf2;
102 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
105 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
106 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
107 __m256 dummy_mask,cutoff_mask;
108 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
109 __m256 one = _mm256_set1_ps(1.0);
110 __m256 two = _mm256_set1_ps(2.0);
116 jindex = nlist->jindex;
118 shiftidx = nlist->shift;
120 shiftvec = fr->shift_vec[0];
121 fshift = fr->fshift[0];
122 facel = _mm256_set1_ps(fr->epsfac);
123 charge = mdatoms->chargeA;
124 nvdwtype = fr->ntype;
126 vdwtype = mdatoms->typeA;
128 /* Setup water-specific parameters */
129 inr = nlist->iinr[0];
130 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
131 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
132 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
133 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
135 /* Avoid stupid compiler warnings */
136 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
149 for(iidx=0;iidx<4*DIM;iidx++)
154 /* Start outer loop over neighborlists */
155 for(iidx=0; iidx<nri; iidx++)
157 /* Load shift vector for this list */
158 i_shift_offset = DIM*shiftidx[iidx];
160 /* Load limits for loop over neighbors */
161 j_index_start = jindex[iidx];
162 j_index_end = jindex[iidx+1];
164 /* Get outer coordinate index */
166 i_coord_offset = DIM*inr;
168 /* Load i particle coords and add shift vector */
169 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
170 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
172 fix0 = _mm256_setzero_ps();
173 fiy0 = _mm256_setzero_ps();
174 fiz0 = _mm256_setzero_ps();
175 fix1 = _mm256_setzero_ps();
176 fiy1 = _mm256_setzero_ps();
177 fiz1 = _mm256_setzero_ps();
178 fix2 = _mm256_setzero_ps();
179 fiy2 = _mm256_setzero_ps();
180 fiz2 = _mm256_setzero_ps();
182 /* Reset potential sums */
183 velecsum = _mm256_setzero_ps();
184 vvdwsum = _mm256_setzero_ps();
186 /* Start inner kernel loop */
187 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
190 /* Get j neighbor index, and coordinate index */
199 j_coord_offsetA = DIM*jnrA;
200 j_coord_offsetB = DIM*jnrB;
201 j_coord_offsetC = DIM*jnrC;
202 j_coord_offsetD = DIM*jnrD;
203 j_coord_offsetE = DIM*jnrE;
204 j_coord_offsetF = DIM*jnrF;
205 j_coord_offsetG = DIM*jnrG;
206 j_coord_offsetH = DIM*jnrH;
208 /* load j atom coordinates */
209 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
210 x+j_coord_offsetC,x+j_coord_offsetD,
211 x+j_coord_offsetE,x+j_coord_offsetF,
212 x+j_coord_offsetG,x+j_coord_offsetH,
215 /* Calculate displacement vector */
216 dx00 = _mm256_sub_ps(ix0,jx0);
217 dy00 = _mm256_sub_ps(iy0,jy0);
218 dz00 = _mm256_sub_ps(iz0,jz0);
219 dx10 = _mm256_sub_ps(ix1,jx0);
220 dy10 = _mm256_sub_ps(iy1,jy0);
221 dz10 = _mm256_sub_ps(iz1,jz0);
222 dx20 = _mm256_sub_ps(ix2,jx0);
223 dy20 = _mm256_sub_ps(iy2,jy0);
224 dz20 = _mm256_sub_ps(iz2,jz0);
226 /* Calculate squared distance and things based on it */
227 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
228 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
229 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
231 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
232 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
233 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
235 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
236 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
237 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
239 /* Load parameters for j particles */
240 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
241 charge+jnrC+0,charge+jnrD+0,
242 charge+jnrE+0,charge+jnrF+0,
243 charge+jnrG+0,charge+jnrH+0);
244 vdwjidx0A = 2*vdwtype[jnrA+0];
245 vdwjidx0B = 2*vdwtype[jnrB+0];
246 vdwjidx0C = 2*vdwtype[jnrC+0];
247 vdwjidx0D = 2*vdwtype[jnrD+0];
248 vdwjidx0E = 2*vdwtype[jnrE+0];
249 vdwjidx0F = 2*vdwtype[jnrF+0];
250 vdwjidx0G = 2*vdwtype[jnrG+0];
251 vdwjidx0H = 2*vdwtype[jnrH+0];
253 fjx0 = _mm256_setzero_ps();
254 fjy0 = _mm256_setzero_ps();
255 fjz0 = _mm256_setzero_ps();
257 /**************************
258 * CALCULATE INTERACTIONS *
259 **************************/
261 /* Compute parameters for interactions between i and j atoms */
262 qq00 = _mm256_mul_ps(iq0,jq0);
263 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
264 vdwioffsetptr0+vdwjidx0B,
265 vdwioffsetptr0+vdwjidx0C,
266 vdwioffsetptr0+vdwjidx0D,
267 vdwioffsetptr0+vdwjidx0E,
268 vdwioffsetptr0+vdwjidx0F,
269 vdwioffsetptr0+vdwjidx0G,
270 vdwioffsetptr0+vdwjidx0H,
273 /* COULOMB ELECTROSTATICS */
274 velec = _mm256_mul_ps(qq00,rinv00);
275 felec = _mm256_mul_ps(velec,rinvsq00);
277 /* LENNARD-JONES DISPERSION/REPULSION */
279 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
280 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
281 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
282 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
283 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
285 /* Update potential sum for this i atom from the interaction with this j atom. */
286 velecsum = _mm256_add_ps(velecsum,velec);
287 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
289 fscal = _mm256_add_ps(felec,fvdw);
291 /* Calculate temporary vectorial force */
292 tx = _mm256_mul_ps(fscal,dx00);
293 ty = _mm256_mul_ps(fscal,dy00);
294 tz = _mm256_mul_ps(fscal,dz00);
296 /* Update vectorial force */
297 fix0 = _mm256_add_ps(fix0,tx);
298 fiy0 = _mm256_add_ps(fiy0,ty);
299 fiz0 = _mm256_add_ps(fiz0,tz);
301 fjx0 = _mm256_add_ps(fjx0,tx);
302 fjy0 = _mm256_add_ps(fjy0,ty);
303 fjz0 = _mm256_add_ps(fjz0,tz);
305 /**************************
306 * CALCULATE INTERACTIONS *
307 **************************/
309 /* Compute parameters for interactions between i and j atoms */
310 qq10 = _mm256_mul_ps(iq1,jq0);
312 /* COULOMB ELECTROSTATICS */
313 velec = _mm256_mul_ps(qq10,rinv10);
314 felec = _mm256_mul_ps(velec,rinvsq10);
316 /* Update potential sum for this i atom from the interaction with this j atom. */
317 velecsum = _mm256_add_ps(velecsum,velec);
321 /* Calculate temporary vectorial force */
322 tx = _mm256_mul_ps(fscal,dx10);
323 ty = _mm256_mul_ps(fscal,dy10);
324 tz = _mm256_mul_ps(fscal,dz10);
326 /* Update vectorial force */
327 fix1 = _mm256_add_ps(fix1,tx);
328 fiy1 = _mm256_add_ps(fiy1,ty);
329 fiz1 = _mm256_add_ps(fiz1,tz);
331 fjx0 = _mm256_add_ps(fjx0,tx);
332 fjy0 = _mm256_add_ps(fjy0,ty);
333 fjz0 = _mm256_add_ps(fjz0,tz);
335 /**************************
336 * CALCULATE INTERACTIONS *
337 **************************/
339 /* Compute parameters for interactions between i and j atoms */
340 qq20 = _mm256_mul_ps(iq2,jq0);
342 /* COULOMB ELECTROSTATICS */
343 velec = _mm256_mul_ps(qq20,rinv20);
344 felec = _mm256_mul_ps(velec,rinvsq20);
346 /* Update potential sum for this i atom from the interaction with this j atom. */
347 velecsum = _mm256_add_ps(velecsum,velec);
351 /* Calculate temporary vectorial force */
352 tx = _mm256_mul_ps(fscal,dx20);
353 ty = _mm256_mul_ps(fscal,dy20);
354 tz = _mm256_mul_ps(fscal,dz20);
356 /* Update vectorial force */
357 fix2 = _mm256_add_ps(fix2,tx);
358 fiy2 = _mm256_add_ps(fiy2,ty);
359 fiz2 = _mm256_add_ps(fiz2,tz);
361 fjx0 = _mm256_add_ps(fjx0,tx);
362 fjy0 = _mm256_add_ps(fjy0,ty);
363 fjz0 = _mm256_add_ps(fjz0,tz);
365 fjptrA = f+j_coord_offsetA;
366 fjptrB = f+j_coord_offsetB;
367 fjptrC = f+j_coord_offsetC;
368 fjptrD = f+j_coord_offsetD;
369 fjptrE = f+j_coord_offsetE;
370 fjptrF = f+j_coord_offsetF;
371 fjptrG = f+j_coord_offsetG;
372 fjptrH = f+j_coord_offsetH;
374 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
376 /* Inner loop uses 96 flops */
382 /* Get j neighbor index, and coordinate index */
383 jnrlistA = jjnr[jidx];
384 jnrlistB = jjnr[jidx+1];
385 jnrlistC = jjnr[jidx+2];
386 jnrlistD = jjnr[jidx+3];
387 jnrlistE = jjnr[jidx+4];
388 jnrlistF = jjnr[jidx+5];
389 jnrlistG = jjnr[jidx+6];
390 jnrlistH = jjnr[jidx+7];
391 /* Sign of each element will be negative for non-real atoms.
392 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
393 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
395 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
396 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
398 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
399 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
400 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
401 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
402 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
403 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
404 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
405 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
406 j_coord_offsetA = DIM*jnrA;
407 j_coord_offsetB = DIM*jnrB;
408 j_coord_offsetC = DIM*jnrC;
409 j_coord_offsetD = DIM*jnrD;
410 j_coord_offsetE = DIM*jnrE;
411 j_coord_offsetF = DIM*jnrF;
412 j_coord_offsetG = DIM*jnrG;
413 j_coord_offsetH = DIM*jnrH;
415 /* load j atom coordinates */
416 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
417 x+j_coord_offsetC,x+j_coord_offsetD,
418 x+j_coord_offsetE,x+j_coord_offsetF,
419 x+j_coord_offsetG,x+j_coord_offsetH,
422 /* Calculate displacement vector */
423 dx00 = _mm256_sub_ps(ix0,jx0);
424 dy00 = _mm256_sub_ps(iy0,jy0);
425 dz00 = _mm256_sub_ps(iz0,jz0);
426 dx10 = _mm256_sub_ps(ix1,jx0);
427 dy10 = _mm256_sub_ps(iy1,jy0);
428 dz10 = _mm256_sub_ps(iz1,jz0);
429 dx20 = _mm256_sub_ps(ix2,jx0);
430 dy20 = _mm256_sub_ps(iy2,jy0);
431 dz20 = _mm256_sub_ps(iz2,jz0);
433 /* Calculate squared distance and things based on it */
434 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
435 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
436 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
438 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
439 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
440 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
442 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
443 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
444 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
446 /* Load parameters for j particles */
447 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
448 charge+jnrC+0,charge+jnrD+0,
449 charge+jnrE+0,charge+jnrF+0,
450 charge+jnrG+0,charge+jnrH+0);
451 vdwjidx0A = 2*vdwtype[jnrA+0];
452 vdwjidx0B = 2*vdwtype[jnrB+0];
453 vdwjidx0C = 2*vdwtype[jnrC+0];
454 vdwjidx0D = 2*vdwtype[jnrD+0];
455 vdwjidx0E = 2*vdwtype[jnrE+0];
456 vdwjidx0F = 2*vdwtype[jnrF+0];
457 vdwjidx0G = 2*vdwtype[jnrG+0];
458 vdwjidx0H = 2*vdwtype[jnrH+0];
460 fjx0 = _mm256_setzero_ps();
461 fjy0 = _mm256_setzero_ps();
462 fjz0 = _mm256_setzero_ps();
464 /**************************
465 * CALCULATE INTERACTIONS *
466 **************************/
468 /* Compute parameters for interactions between i and j atoms */
469 qq00 = _mm256_mul_ps(iq0,jq0);
470 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
471 vdwioffsetptr0+vdwjidx0B,
472 vdwioffsetptr0+vdwjidx0C,
473 vdwioffsetptr0+vdwjidx0D,
474 vdwioffsetptr0+vdwjidx0E,
475 vdwioffsetptr0+vdwjidx0F,
476 vdwioffsetptr0+vdwjidx0G,
477 vdwioffsetptr0+vdwjidx0H,
480 /* COULOMB ELECTROSTATICS */
481 velec = _mm256_mul_ps(qq00,rinv00);
482 felec = _mm256_mul_ps(velec,rinvsq00);
484 /* LENNARD-JONES DISPERSION/REPULSION */
486 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
487 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
488 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
489 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
490 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
492 /* Update potential sum for this i atom from the interaction with this j atom. */
493 velec = _mm256_andnot_ps(dummy_mask,velec);
494 velecsum = _mm256_add_ps(velecsum,velec);
495 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
496 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
498 fscal = _mm256_add_ps(felec,fvdw);
500 fscal = _mm256_andnot_ps(dummy_mask,fscal);
502 /* Calculate temporary vectorial force */
503 tx = _mm256_mul_ps(fscal,dx00);
504 ty = _mm256_mul_ps(fscal,dy00);
505 tz = _mm256_mul_ps(fscal,dz00);
507 /* Update vectorial force */
508 fix0 = _mm256_add_ps(fix0,tx);
509 fiy0 = _mm256_add_ps(fiy0,ty);
510 fiz0 = _mm256_add_ps(fiz0,tz);
512 fjx0 = _mm256_add_ps(fjx0,tx);
513 fjy0 = _mm256_add_ps(fjy0,ty);
514 fjz0 = _mm256_add_ps(fjz0,tz);
516 /**************************
517 * CALCULATE INTERACTIONS *
518 **************************/
520 /* Compute parameters for interactions between i and j atoms */
521 qq10 = _mm256_mul_ps(iq1,jq0);
523 /* COULOMB ELECTROSTATICS */
524 velec = _mm256_mul_ps(qq10,rinv10);
525 felec = _mm256_mul_ps(velec,rinvsq10);
527 /* Update potential sum for this i atom from the interaction with this j atom. */
528 velec = _mm256_andnot_ps(dummy_mask,velec);
529 velecsum = _mm256_add_ps(velecsum,velec);
533 fscal = _mm256_andnot_ps(dummy_mask,fscal);
535 /* Calculate temporary vectorial force */
536 tx = _mm256_mul_ps(fscal,dx10);
537 ty = _mm256_mul_ps(fscal,dy10);
538 tz = _mm256_mul_ps(fscal,dz10);
540 /* Update vectorial force */
541 fix1 = _mm256_add_ps(fix1,tx);
542 fiy1 = _mm256_add_ps(fiy1,ty);
543 fiz1 = _mm256_add_ps(fiz1,tz);
545 fjx0 = _mm256_add_ps(fjx0,tx);
546 fjy0 = _mm256_add_ps(fjy0,ty);
547 fjz0 = _mm256_add_ps(fjz0,tz);
549 /**************************
550 * CALCULATE INTERACTIONS *
551 **************************/
553 /* Compute parameters for interactions between i and j atoms */
554 qq20 = _mm256_mul_ps(iq2,jq0);
556 /* COULOMB ELECTROSTATICS */
557 velec = _mm256_mul_ps(qq20,rinv20);
558 felec = _mm256_mul_ps(velec,rinvsq20);
560 /* Update potential sum for this i atom from the interaction with this j atom. */
561 velec = _mm256_andnot_ps(dummy_mask,velec);
562 velecsum = _mm256_add_ps(velecsum,velec);
566 fscal = _mm256_andnot_ps(dummy_mask,fscal);
568 /* Calculate temporary vectorial force */
569 tx = _mm256_mul_ps(fscal,dx20);
570 ty = _mm256_mul_ps(fscal,dy20);
571 tz = _mm256_mul_ps(fscal,dz20);
573 /* Update vectorial force */
574 fix2 = _mm256_add_ps(fix2,tx);
575 fiy2 = _mm256_add_ps(fiy2,ty);
576 fiz2 = _mm256_add_ps(fiz2,tz);
578 fjx0 = _mm256_add_ps(fjx0,tx);
579 fjy0 = _mm256_add_ps(fjy0,ty);
580 fjz0 = _mm256_add_ps(fjz0,tz);
582 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
583 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
584 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
585 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
586 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
587 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
588 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
589 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
591 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
593 /* Inner loop uses 96 flops */
596 /* End of innermost loop */
598 gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
599 f+i_coord_offset,fshift+i_shift_offset);
602 /* Update potential energies */
603 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
604 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
606 /* Increment number of inner iterations */
607 inneriter += j_index_end - j_index_start;
609 /* Outer loop uses 20 flops */
612 /* Increment number of outer iterations */
615 /* Update outer/inner flops */
617 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*96);
620 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomW3P1_F_avx_256_single
621 * Electrostatics interaction: Coulomb
622 * VdW interaction: LennardJones
623 * Geometry: Water3-Particle
624 * Calculate force/pot: Force
627 nb_kernel_ElecCoul_VdwLJ_GeomW3P1_F_avx_256_single
628 (t_nblist * gmx_restrict nlist,
629 rvec * gmx_restrict xx,
630 rvec * gmx_restrict ff,
631 t_forcerec * gmx_restrict fr,
632 t_mdatoms * gmx_restrict mdatoms,
633 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
634 t_nrnb * gmx_restrict nrnb)
636 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
637 * just 0 for non-waters.
638 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
639 * jnr indices corresponding to data put in the four positions in the SIMD register.
641 int i_shift_offset,i_coord_offset,outeriter,inneriter;
642 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
643 int jnrA,jnrB,jnrC,jnrD;
644 int jnrE,jnrF,jnrG,jnrH;
645 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
646 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
647 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
648 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
649 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
651 real *shiftvec,*fshift,*x,*f;
652 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
654 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
655 real * vdwioffsetptr0;
656 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
657 real * vdwioffsetptr1;
658 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
659 real * vdwioffsetptr2;
660 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
661 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
662 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
663 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
664 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
665 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
666 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
669 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
672 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
673 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
674 __m256 dummy_mask,cutoff_mask;
675 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
676 __m256 one = _mm256_set1_ps(1.0);
677 __m256 two = _mm256_set1_ps(2.0);
683 jindex = nlist->jindex;
685 shiftidx = nlist->shift;
687 shiftvec = fr->shift_vec[0];
688 fshift = fr->fshift[0];
689 facel = _mm256_set1_ps(fr->epsfac);
690 charge = mdatoms->chargeA;
691 nvdwtype = fr->ntype;
693 vdwtype = mdatoms->typeA;
695 /* Setup water-specific parameters */
696 inr = nlist->iinr[0];
697 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
698 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
699 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
700 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
702 /* Avoid stupid compiler warnings */
703 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
716 for(iidx=0;iidx<4*DIM;iidx++)
721 /* Start outer loop over neighborlists */
722 for(iidx=0; iidx<nri; iidx++)
724 /* Load shift vector for this list */
725 i_shift_offset = DIM*shiftidx[iidx];
727 /* Load limits for loop over neighbors */
728 j_index_start = jindex[iidx];
729 j_index_end = jindex[iidx+1];
731 /* Get outer coordinate index */
733 i_coord_offset = DIM*inr;
735 /* Load i particle coords and add shift vector */
736 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
737 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
739 fix0 = _mm256_setzero_ps();
740 fiy0 = _mm256_setzero_ps();
741 fiz0 = _mm256_setzero_ps();
742 fix1 = _mm256_setzero_ps();
743 fiy1 = _mm256_setzero_ps();
744 fiz1 = _mm256_setzero_ps();
745 fix2 = _mm256_setzero_ps();
746 fiy2 = _mm256_setzero_ps();
747 fiz2 = _mm256_setzero_ps();
749 /* Start inner kernel loop */
750 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
753 /* Get j neighbor index, and coordinate index */
762 j_coord_offsetA = DIM*jnrA;
763 j_coord_offsetB = DIM*jnrB;
764 j_coord_offsetC = DIM*jnrC;
765 j_coord_offsetD = DIM*jnrD;
766 j_coord_offsetE = DIM*jnrE;
767 j_coord_offsetF = DIM*jnrF;
768 j_coord_offsetG = DIM*jnrG;
769 j_coord_offsetH = DIM*jnrH;
771 /* load j atom coordinates */
772 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
773 x+j_coord_offsetC,x+j_coord_offsetD,
774 x+j_coord_offsetE,x+j_coord_offsetF,
775 x+j_coord_offsetG,x+j_coord_offsetH,
778 /* Calculate displacement vector */
779 dx00 = _mm256_sub_ps(ix0,jx0);
780 dy00 = _mm256_sub_ps(iy0,jy0);
781 dz00 = _mm256_sub_ps(iz0,jz0);
782 dx10 = _mm256_sub_ps(ix1,jx0);
783 dy10 = _mm256_sub_ps(iy1,jy0);
784 dz10 = _mm256_sub_ps(iz1,jz0);
785 dx20 = _mm256_sub_ps(ix2,jx0);
786 dy20 = _mm256_sub_ps(iy2,jy0);
787 dz20 = _mm256_sub_ps(iz2,jz0);
789 /* Calculate squared distance and things based on it */
790 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
791 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
792 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
794 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
795 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
796 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
798 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
799 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
800 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
802 /* Load parameters for j particles */
803 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
804 charge+jnrC+0,charge+jnrD+0,
805 charge+jnrE+0,charge+jnrF+0,
806 charge+jnrG+0,charge+jnrH+0);
807 vdwjidx0A = 2*vdwtype[jnrA+0];
808 vdwjidx0B = 2*vdwtype[jnrB+0];
809 vdwjidx0C = 2*vdwtype[jnrC+0];
810 vdwjidx0D = 2*vdwtype[jnrD+0];
811 vdwjidx0E = 2*vdwtype[jnrE+0];
812 vdwjidx0F = 2*vdwtype[jnrF+0];
813 vdwjidx0G = 2*vdwtype[jnrG+0];
814 vdwjidx0H = 2*vdwtype[jnrH+0];
816 fjx0 = _mm256_setzero_ps();
817 fjy0 = _mm256_setzero_ps();
818 fjz0 = _mm256_setzero_ps();
820 /**************************
821 * CALCULATE INTERACTIONS *
822 **************************/
824 /* Compute parameters for interactions between i and j atoms */
825 qq00 = _mm256_mul_ps(iq0,jq0);
826 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
827 vdwioffsetptr0+vdwjidx0B,
828 vdwioffsetptr0+vdwjidx0C,
829 vdwioffsetptr0+vdwjidx0D,
830 vdwioffsetptr0+vdwjidx0E,
831 vdwioffsetptr0+vdwjidx0F,
832 vdwioffsetptr0+vdwjidx0G,
833 vdwioffsetptr0+vdwjidx0H,
836 /* COULOMB ELECTROSTATICS */
837 velec = _mm256_mul_ps(qq00,rinv00);
838 felec = _mm256_mul_ps(velec,rinvsq00);
840 /* LENNARD-JONES DISPERSION/REPULSION */
842 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
843 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
845 fscal = _mm256_add_ps(felec,fvdw);
847 /* Calculate temporary vectorial force */
848 tx = _mm256_mul_ps(fscal,dx00);
849 ty = _mm256_mul_ps(fscal,dy00);
850 tz = _mm256_mul_ps(fscal,dz00);
852 /* Update vectorial force */
853 fix0 = _mm256_add_ps(fix0,tx);
854 fiy0 = _mm256_add_ps(fiy0,ty);
855 fiz0 = _mm256_add_ps(fiz0,tz);
857 fjx0 = _mm256_add_ps(fjx0,tx);
858 fjy0 = _mm256_add_ps(fjy0,ty);
859 fjz0 = _mm256_add_ps(fjz0,tz);
861 /**************************
862 * CALCULATE INTERACTIONS *
863 **************************/
865 /* Compute parameters for interactions between i and j atoms */
866 qq10 = _mm256_mul_ps(iq1,jq0);
868 /* COULOMB ELECTROSTATICS */
869 velec = _mm256_mul_ps(qq10,rinv10);
870 felec = _mm256_mul_ps(velec,rinvsq10);
874 /* Calculate temporary vectorial force */
875 tx = _mm256_mul_ps(fscal,dx10);
876 ty = _mm256_mul_ps(fscal,dy10);
877 tz = _mm256_mul_ps(fscal,dz10);
879 /* Update vectorial force */
880 fix1 = _mm256_add_ps(fix1,tx);
881 fiy1 = _mm256_add_ps(fiy1,ty);
882 fiz1 = _mm256_add_ps(fiz1,tz);
884 fjx0 = _mm256_add_ps(fjx0,tx);
885 fjy0 = _mm256_add_ps(fjy0,ty);
886 fjz0 = _mm256_add_ps(fjz0,tz);
888 /**************************
889 * CALCULATE INTERACTIONS *
890 **************************/
892 /* Compute parameters for interactions between i and j atoms */
893 qq20 = _mm256_mul_ps(iq2,jq0);
895 /* COULOMB ELECTROSTATICS */
896 velec = _mm256_mul_ps(qq20,rinv20);
897 felec = _mm256_mul_ps(velec,rinvsq20);
901 /* Calculate temporary vectorial force */
902 tx = _mm256_mul_ps(fscal,dx20);
903 ty = _mm256_mul_ps(fscal,dy20);
904 tz = _mm256_mul_ps(fscal,dz20);
906 /* Update vectorial force */
907 fix2 = _mm256_add_ps(fix2,tx);
908 fiy2 = _mm256_add_ps(fiy2,ty);
909 fiz2 = _mm256_add_ps(fiz2,tz);
911 fjx0 = _mm256_add_ps(fjx0,tx);
912 fjy0 = _mm256_add_ps(fjy0,ty);
913 fjz0 = _mm256_add_ps(fjz0,tz);
915 fjptrA = f+j_coord_offsetA;
916 fjptrB = f+j_coord_offsetB;
917 fjptrC = f+j_coord_offsetC;
918 fjptrD = f+j_coord_offsetD;
919 fjptrE = f+j_coord_offsetE;
920 fjptrF = f+j_coord_offsetF;
921 fjptrG = f+j_coord_offsetG;
922 fjptrH = f+j_coord_offsetH;
924 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
926 /* Inner loop uses 88 flops */
932 /* Get j neighbor index, and coordinate index */
933 jnrlistA = jjnr[jidx];
934 jnrlistB = jjnr[jidx+1];
935 jnrlistC = jjnr[jidx+2];
936 jnrlistD = jjnr[jidx+3];
937 jnrlistE = jjnr[jidx+4];
938 jnrlistF = jjnr[jidx+5];
939 jnrlistG = jjnr[jidx+6];
940 jnrlistH = jjnr[jidx+7];
941 /* Sign of each element will be negative for non-real atoms.
942 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
943 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
945 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
946 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
948 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
949 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
950 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
951 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
952 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
953 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
954 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
955 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
956 j_coord_offsetA = DIM*jnrA;
957 j_coord_offsetB = DIM*jnrB;
958 j_coord_offsetC = DIM*jnrC;
959 j_coord_offsetD = DIM*jnrD;
960 j_coord_offsetE = DIM*jnrE;
961 j_coord_offsetF = DIM*jnrF;
962 j_coord_offsetG = DIM*jnrG;
963 j_coord_offsetH = DIM*jnrH;
965 /* load j atom coordinates */
966 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
967 x+j_coord_offsetC,x+j_coord_offsetD,
968 x+j_coord_offsetE,x+j_coord_offsetF,
969 x+j_coord_offsetG,x+j_coord_offsetH,
972 /* Calculate displacement vector */
973 dx00 = _mm256_sub_ps(ix0,jx0);
974 dy00 = _mm256_sub_ps(iy0,jy0);
975 dz00 = _mm256_sub_ps(iz0,jz0);
976 dx10 = _mm256_sub_ps(ix1,jx0);
977 dy10 = _mm256_sub_ps(iy1,jy0);
978 dz10 = _mm256_sub_ps(iz1,jz0);
979 dx20 = _mm256_sub_ps(ix2,jx0);
980 dy20 = _mm256_sub_ps(iy2,jy0);
981 dz20 = _mm256_sub_ps(iz2,jz0);
983 /* Calculate squared distance and things based on it */
984 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
985 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
986 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
988 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
989 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
990 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
992 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
993 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
994 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
996 /* Load parameters for j particles */
997 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
998 charge+jnrC+0,charge+jnrD+0,
999 charge+jnrE+0,charge+jnrF+0,
1000 charge+jnrG+0,charge+jnrH+0);
1001 vdwjidx0A = 2*vdwtype[jnrA+0];
1002 vdwjidx0B = 2*vdwtype[jnrB+0];
1003 vdwjidx0C = 2*vdwtype[jnrC+0];
1004 vdwjidx0D = 2*vdwtype[jnrD+0];
1005 vdwjidx0E = 2*vdwtype[jnrE+0];
1006 vdwjidx0F = 2*vdwtype[jnrF+0];
1007 vdwjidx0G = 2*vdwtype[jnrG+0];
1008 vdwjidx0H = 2*vdwtype[jnrH+0];
1010 fjx0 = _mm256_setzero_ps();
1011 fjy0 = _mm256_setzero_ps();
1012 fjz0 = _mm256_setzero_ps();
1014 /**************************
1015 * CALCULATE INTERACTIONS *
1016 **************************/
1018 /* Compute parameters for interactions between i and j atoms */
1019 qq00 = _mm256_mul_ps(iq0,jq0);
1020 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1021 vdwioffsetptr0+vdwjidx0B,
1022 vdwioffsetptr0+vdwjidx0C,
1023 vdwioffsetptr0+vdwjidx0D,
1024 vdwioffsetptr0+vdwjidx0E,
1025 vdwioffsetptr0+vdwjidx0F,
1026 vdwioffsetptr0+vdwjidx0G,
1027 vdwioffsetptr0+vdwjidx0H,
1030 /* COULOMB ELECTROSTATICS */
1031 velec = _mm256_mul_ps(qq00,rinv00);
1032 felec = _mm256_mul_ps(velec,rinvsq00);
1034 /* LENNARD-JONES DISPERSION/REPULSION */
1036 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1037 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
1039 fscal = _mm256_add_ps(felec,fvdw);
1041 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1043 /* Calculate temporary vectorial force */
1044 tx = _mm256_mul_ps(fscal,dx00);
1045 ty = _mm256_mul_ps(fscal,dy00);
1046 tz = _mm256_mul_ps(fscal,dz00);
1048 /* Update vectorial force */
1049 fix0 = _mm256_add_ps(fix0,tx);
1050 fiy0 = _mm256_add_ps(fiy0,ty);
1051 fiz0 = _mm256_add_ps(fiz0,tz);
1053 fjx0 = _mm256_add_ps(fjx0,tx);
1054 fjy0 = _mm256_add_ps(fjy0,ty);
1055 fjz0 = _mm256_add_ps(fjz0,tz);
1057 /**************************
1058 * CALCULATE INTERACTIONS *
1059 **************************/
1061 /* Compute parameters for interactions between i and j atoms */
1062 qq10 = _mm256_mul_ps(iq1,jq0);
1064 /* COULOMB ELECTROSTATICS */
1065 velec = _mm256_mul_ps(qq10,rinv10);
1066 felec = _mm256_mul_ps(velec,rinvsq10);
1070 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1072 /* Calculate temporary vectorial force */
1073 tx = _mm256_mul_ps(fscal,dx10);
1074 ty = _mm256_mul_ps(fscal,dy10);
1075 tz = _mm256_mul_ps(fscal,dz10);
1077 /* Update vectorial force */
1078 fix1 = _mm256_add_ps(fix1,tx);
1079 fiy1 = _mm256_add_ps(fiy1,ty);
1080 fiz1 = _mm256_add_ps(fiz1,tz);
1082 fjx0 = _mm256_add_ps(fjx0,tx);
1083 fjy0 = _mm256_add_ps(fjy0,ty);
1084 fjz0 = _mm256_add_ps(fjz0,tz);
1086 /**************************
1087 * CALCULATE INTERACTIONS *
1088 **************************/
1090 /* Compute parameters for interactions between i and j atoms */
1091 qq20 = _mm256_mul_ps(iq2,jq0);
1093 /* COULOMB ELECTROSTATICS */
1094 velec = _mm256_mul_ps(qq20,rinv20);
1095 felec = _mm256_mul_ps(velec,rinvsq20);
1099 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1101 /* Calculate temporary vectorial force */
1102 tx = _mm256_mul_ps(fscal,dx20);
1103 ty = _mm256_mul_ps(fscal,dy20);
1104 tz = _mm256_mul_ps(fscal,dz20);
1106 /* Update vectorial force */
1107 fix2 = _mm256_add_ps(fix2,tx);
1108 fiy2 = _mm256_add_ps(fiy2,ty);
1109 fiz2 = _mm256_add_ps(fiz2,tz);
1111 fjx0 = _mm256_add_ps(fjx0,tx);
1112 fjy0 = _mm256_add_ps(fjy0,ty);
1113 fjz0 = _mm256_add_ps(fjz0,tz);
1115 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1116 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1117 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1118 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1119 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1120 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1121 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1122 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1124 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1126 /* Inner loop uses 88 flops */
1129 /* End of innermost loop */
1131 gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1132 f+i_coord_offset,fshift+i_shift_offset);
1134 /* Increment number of inner iterations */
1135 inneriter += j_index_end - j_index_start;
1137 /* Outer loop uses 18 flops */
1140 /* Increment number of outer iterations */
1143 /* Update outer/inner flops */
1145 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*88);