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36 * Note: this file was generated by the GROMACS avx_256_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_avx_256_single.h"
50 #include "kernelutil_x86_avx_256_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomW4P1_VF_avx_256_single
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: LennardJones
56 * Geometry: Water4-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRF_VdwLJ_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);
110 __m256 dummy_mask,cutoff_mask;
111 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
112 __m256 one = _mm256_set1_ps(1.0);
113 __m256 two = _mm256_set1_ps(2.0);
119 jindex = nlist->jindex;
121 shiftidx = nlist->shift;
123 shiftvec = fr->shift_vec[0];
124 fshift = fr->fshift[0];
125 facel = _mm256_set1_ps(fr->epsfac);
126 charge = mdatoms->chargeA;
127 krf = _mm256_set1_ps(fr->ic->k_rf);
128 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
129 crf = _mm256_set1_ps(fr->ic->c_rf);
130 nvdwtype = fr->ntype;
132 vdwtype = mdatoms->typeA;
134 /* Setup water-specific parameters */
135 inr = nlist->iinr[0];
136 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
137 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
138 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
139 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
141 /* Avoid stupid compiler warnings */
142 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
155 for(iidx=0;iidx<4*DIM;iidx++)
160 /* Start outer loop over neighborlists */
161 for(iidx=0; iidx<nri; iidx++)
163 /* Load shift vector for this list */
164 i_shift_offset = DIM*shiftidx[iidx];
166 /* Load limits for loop over neighbors */
167 j_index_start = jindex[iidx];
168 j_index_end = jindex[iidx+1];
170 /* Get outer coordinate index */
172 i_coord_offset = DIM*inr;
174 /* Load i particle coords and add shift vector */
175 gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
176 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
178 fix0 = _mm256_setzero_ps();
179 fiy0 = _mm256_setzero_ps();
180 fiz0 = _mm256_setzero_ps();
181 fix1 = _mm256_setzero_ps();
182 fiy1 = _mm256_setzero_ps();
183 fiz1 = _mm256_setzero_ps();
184 fix2 = _mm256_setzero_ps();
185 fiy2 = _mm256_setzero_ps();
186 fiz2 = _mm256_setzero_ps();
187 fix3 = _mm256_setzero_ps();
188 fiy3 = _mm256_setzero_ps();
189 fiz3 = _mm256_setzero_ps();
191 /* Reset potential sums */
192 velecsum = _mm256_setzero_ps();
193 vvdwsum = _mm256_setzero_ps();
195 /* Start inner kernel loop */
196 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
199 /* Get j neighbor index, and coordinate index */
208 j_coord_offsetA = DIM*jnrA;
209 j_coord_offsetB = DIM*jnrB;
210 j_coord_offsetC = DIM*jnrC;
211 j_coord_offsetD = DIM*jnrD;
212 j_coord_offsetE = DIM*jnrE;
213 j_coord_offsetF = DIM*jnrF;
214 j_coord_offsetG = DIM*jnrG;
215 j_coord_offsetH = DIM*jnrH;
217 /* load j atom coordinates */
218 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
219 x+j_coord_offsetC,x+j_coord_offsetD,
220 x+j_coord_offsetE,x+j_coord_offsetF,
221 x+j_coord_offsetG,x+j_coord_offsetH,
224 /* Calculate displacement vector */
225 dx00 = _mm256_sub_ps(ix0,jx0);
226 dy00 = _mm256_sub_ps(iy0,jy0);
227 dz00 = _mm256_sub_ps(iz0,jz0);
228 dx10 = _mm256_sub_ps(ix1,jx0);
229 dy10 = _mm256_sub_ps(iy1,jy0);
230 dz10 = _mm256_sub_ps(iz1,jz0);
231 dx20 = _mm256_sub_ps(ix2,jx0);
232 dy20 = _mm256_sub_ps(iy2,jy0);
233 dz20 = _mm256_sub_ps(iz2,jz0);
234 dx30 = _mm256_sub_ps(ix3,jx0);
235 dy30 = _mm256_sub_ps(iy3,jy0);
236 dz30 = _mm256_sub_ps(iz3,jz0);
238 /* Calculate squared distance and things based on it */
239 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
240 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
241 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
242 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
244 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
245 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
246 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
248 rinvsq00 = gmx_mm256_inv_ps(rsq00);
249 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
250 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
251 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
253 /* Load parameters for j particles */
254 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
255 charge+jnrC+0,charge+jnrD+0,
256 charge+jnrE+0,charge+jnrF+0,
257 charge+jnrG+0,charge+jnrH+0);
258 vdwjidx0A = 2*vdwtype[jnrA+0];
259 vdwjidx0B = 2*vdwtype[jnrB+0];
260 vdwjidx0C = 2*vdwtype[jnrC+0];
261 vdwjidx0D = 2*vdwtype[jnrD+0];
262 vdwjidx0E = 2*vdwtype[jnrE+0];
263 vdwjidx0F = 2*vdwtype[jnrF+0];
264 vdwjidx0G = 2*vdwtype[jnrG+0];
265 vdwjidx0H = 2*vdwtype[jnrH+0];
267 fjx0 = _mm256_setzero_ps();
268 fjy0 = _mm256_setzero_ps();
269 fjz0 = _mm256_setzero_ps();
271 /**************************
272 * CALCULATE INTERACTIONS *
273 **************************/
275 /* Compute parameters for interactions between i and j atoms */
276 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
277 vdwioffsetptr0+vdwjidx0B,
278 vdwioffsetptr0+vdwjidx0C,
279 vdwioffsetptr0+vdwjidx0D,
280 vdwioffsetptr0+vdwjidx0E,
281 vdwioffsetptr0+vdwjidx0F,
282 vdwioffsetptr0+vdwjidx0G,
283 vdwioffsetptr0+vdwjidx0H,
286 /* LENNARD-JONES DISPERSION/REPULSION */
288 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
289 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
290 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
291 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
292 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
294 /* Update potential sum for this i atom from the interaction with this j atom. */
295 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
299 /* Calculate temporary vectorial force */
300 tx = _mm256_mul_ps(fscal,dx00);
301 ty = _mm256_mul_ps(fscal,dy00);
302 tz = _mm256_mul_ps(fscal,dz00);
304 /* Update vectorial force */
305 fix0 = _mm256_add_ps(fix0,tx);
306 fiy0 = _mm256_add_ps(fiy0,ty);
307 fiz0 = _mm256_add_ps(fiz0,tz);
309 fjx0 = _mm256_add_ps(fjx0,tx);
310 fjy0 = _mm256_add_ps(fjy0,ty);
311 fjz0 = _mm256_add_ps(fjz0,tz);
313 /**************************
314 * CALCULATE INTERACTIONS *
315 **************************/
317 /* Compute parameters for interactions between i and j atoms */
318 qq10 = _mm256_mul_ps(iq1,jq0);
320 /* REACTION-FIELD ELECTROSTATICS */
321 velec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
322 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
324 /* Update potential sum for this i atom from the interaction with this j atom. */
325 velecsum = _mm256_add_ps(velecsum,velec);
329 /* Calculate temporary vectorial force */
330 tx = _mm256_mul_ps(fscal,dx10);
331 ty = _mm256_mul_ps(fscal,dy10);
332 tz = _mm256_mul_ps(fscal,dz10);
334 /* Update vectorial force */
335 fix1 = _mm256_add_ps(fix1,tx);
336 fiy1 = _mm256_add_ps(fiy1,ty);
337 fiz1 = _mm256_add_ps(fiz1,tz);
339 fjx0 = _mm256_add_ps(fjx0,tx);
340 fjy0 = _mm256_add_ps(fjy0,ty);
341 fjz0 = _mm256_add_ps(fjz0,tz);
343 /**************************
344 * CALCULATE INTERACTIONS *
345 **************************/
347 /* Compute parameters for interactions between i and j atoms */
348 qq20 = _mm256_mul_ps(iq2,jq0);
350 /* REACTION-FIELD ELECTROSTATICS */
351 velec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
352 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
354 /* Update potential sum for this i atom from the interaction with this j atom. */
355 velecsum = _mm256_add_ps(velecsum,velec);
359 /* Calculate temporary vectorial force */
360 tx = _mm256_mul_ps(fscal,dx20);
361 ty = _mm256_mul_ps(fscal,dy20);
362 tz = _mm256_mul_ps(fscal,dz20);
364 /* Update vectorial force */
365 fix2 = _mm256_add_ps(fix2,tx);
366 fiy2 = _mm256_add_ps(fiy2,ty);
367 fiz2 = _mm256_add_ps(fiz2,tz);
369 fjx0 = _mm256_add_ps(fjx0,tx);
370 fjy0 = _mm256_add_ps(fjy0,ty);
371 fjz0 = _mm256_add_ps(fjz0,tz);
373 /**************************
374 * CALCULATE INTERACTIONS *
375 **************************/
377 /* Compute parameters for interactions between i and j atoms */
378 qq30 = _mm256_mul_ps(iq3,jq0);
380 /* REACTION-FIELD ELECTROSTATICS */
381 velec = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_add_ps(rinv30,_mm256_mul_ps(krf,rsq30)),crf));
382 felec = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_mul_ps(rinv30,rinvsq30),krf2));
384 /* Update potential sum for this i atom from the interaction with this j atom. */
385 velecsum = _mm256_add_ps(velecsum,velec);
389 /* Calculate temporary vectorial force */
390 tx = _mm256_mul_ps(fscal,dx30);
391 ty = _mm256_mul_ps(fscal,dy30);
392 tz = _mm256_mul_ps(fscal,dz30);
394 /* Update vectorial force */
395 fix3 = _mm256_add_ps(fix3,tx);
396 fiy3 = _mm256_add_ps(fiy3,ty);
397 fiz3 = _mm256_add_ps(fiz3,tz);
399 fjx0 = _mm256_add_ps(fjx0,tx);
400 fjy0 = _mm256_add_ps(fjy0,ty);
401 fjz0 = _mm256_add_ps(fjz0,tz);
403 fjptrA = f+j_coord_offsetA;
404 fjptrB = f+j_coord_offsetB;
405 fjptrC = f+j_coord_offsetC;
406 fjptrD = f+j_coord_offsetD;
407 fjptrE = f+j_coord_offsetE;
408 fjptrF = f+j_coord_offsetF;
409 fjptrG = f+j_coord_offsetG;
410 fjptrH = f+j_coord_offsetH;
412 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
414 /* Inner loop uses 131 flops */
420 /* Get j neighbor index, and coordinate index */
421 jnrlistA = jjnr[jidx];
422 jnrlistB = jjnr[jidx+1];
423 jnrlistC = jjnr[jidx+2];
424 jnrlistD = jjnr[jidx+3];
425 jnrlistE = jjnr[jidx+4];
426 jnrlistF = jjnr[jidx+5];
427 jnrlistG = jjnr[jidx+6];
428 jnrlistH = jjnr[jidx+7];
429 /* Sign of each element will be negative for non-real atoms.
430 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
431 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
433 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
434 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
436 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
437 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
438 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
439 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
440 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
441 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
442 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
443 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
444 j_coord_offsetA = DIM*jnrA;
445 j_coord_offsetB = DIM*jnrB;
446 j_coord_offsetC = DIM*jnrC;
447 j_coord_offsetD = DIM*jnrD;
448 j_coord_offsetE = DIM*jnrE;
449 j_coord_offsetF = DIM*jnrF;
450 j_coord_offsetG = DIM*jnrG;
451 j_coord_offsetH = DIM*jnrH;
453 /* load j atom coordinates */
454 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
455 x+j_coord_offsetC,x+j_coord_offsetD,
456 x+j_coord_offsetE,x+j_coord_offsetF,
457 x+j_coord_offsetG,x+j_coord_offsetH,
460 /* Calculate displacement vector */
461 dx00 = _mm256_sub_ps(ix0,jx0);
462 dy00 = _mm256_sub_ps(iy0,jy0);
463 dz00 = _mm256_sub_ps(iz0,jz0);
464 dx10 = _mm256_sub_ps(ix1,jx0);
465 dy10 = _mm256_sub_ps(iy1,jy0);
466 dz10 = _mm256_sub_ps(iz1,jz0);
467 dx20 = _mm256_sub_ps(ix2,jx0);
468 dy20 = _mm256_sub_ps(iy2,jy0);
469 dz20 = _mm256_sub_ps(iz2,jz0);
470 dx30 = _mm256_sub_ps(ix3,jx0);
471 dy30 = _mm256_sub_ps(iy3,jy0);
472 dz30 = _mm256_sub_ps(iz3,jz0);
474 /* Calculate squared distance and things based on it */
475 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
476 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
477 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
478 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
480 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
481 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
482 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
484 rinvsq00 = gmx_mm256_inv_ps(rsq00);
485 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
486 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
487 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
489 /* Load parameters for j particles */
490 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
491 charge+jnrC+0,charge+jnrD+0,
492 charge+jnrE+0,charge+jnrF+0,
493 charge+jnrG+0,charge+jnrH+0);
494 vdwjidx0A = 2*vdwtype[jnrA+0];
495 vdwjidx0B = 2*vdwtype[jnrB+0];
496 vdwjidx0C = 2*vdwtype[jnrC+0];
497 vdwjidx0D = 2*vdwtype[jnrD+0];
498 vdwjidx0E = 2*vdwtype[jnrE+0];
499 vdwjidx0F = 2*vdwtype[jnrF+0];
500 vdwjidx0G = 2*vdwtype[jnrG+0];
501 vdwjidx0H = 2*vdwtype[jnrH+0];
503 fjx0 = _mm256_setzero_ps();
504 fjy0 = _mm256_setzero_ps();
505 fjz0 = _mm256_setzero_ps();
507 /**************************
508 * CALCULATE INTERACTIONS *
509 **************************/
511 /* Compute parameters for interactions between i and j atoms */
512 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
513 vdwioffsetptr0+vdwjidx0B,
514 vdwioffsetptr0+vdwjidx0C,
515 vdwioffsetptr0+vdwjidx0D,
516 vdwioffsetptr0+vdwjidx0E,
517 vdwioffsetptr0+vdwjidx0F,
518 vdwioffsetptr0+vdwjidx0G,
519 vdwioffsetptr0+vdwjidx0H,
522 /* LENNARD-JONES DISPERSION/REPULSION */
524 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
525 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
526 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
527 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
528 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
530 /* Update potential sum for this i atom from the interaction with this j atom. */
531 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
532 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
536 fscal = _mm256_andnot_ps(dummy_mask,fscal);
538 /* Calculate temporary vectorial force */
539 tx = _mm256_mul_ps(fscal,dx00);
540 ty = _mm256_mul_ps(fscal,dy00);
541 tz = _mm256_mul_ps(fscal,dz00);
543 /* Update vectorial force */
544 fix0 = _mm256_add_ps(fix0,tx);
545 fiy0 = _mm256_add_ps(fiy0,ty);
546 fiz0 = _mm256_add_ps(fiz0,tz);
548 fjx0 = _mm256_add_ps(fjx0,tx);
549 fjy0 = _mm256_add_ps(fjy0,ty);
550 fjz0 = _mm256_add_ps(fjz0,tz);
552 /**************************
553 * CALCULATE INTERACTIONS *
554 **************************/
556 /* Compute parameters for interactions between i and j atoms */
557 qq10 = _mm256_mul_ps(iq1,jq0);
559 /* REACTION-FIELD ELECTROSTATICS */
560 velec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
561 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
563 /* Update potential sum for this i atom from the interaction with this j atom. */
564 velec = _mm256_andnot_ps(dummy_mask,velec);
565 velecsum = _mm256_add_ps(velecsum,velec);
569 fscal = _mm256_andnot_ps(dummy_mask,fscal);
571 /* Calculate temporary vectorial force */
572 tx = _mm256_mul_ps(fscal,dx10);
573 ty = _mm256_mul_ps(fscal,dy10);
574 tz = _mm256_mul_ps(fscal,dz10);
576 /* Update vectorial force */
577 fix1 = _mm256_add_ps(fix1,tx);
578 fiy1 = _mm256_add_ps(fiy1,ty);
579 fiz1 = _mm256_add_ps(fiz1,tz);
581 fjx0 = _mm256_add_ps(fjx0,tx);
582 fjy0 = _mm256_add_ps(fjy0,ty);
583 fjz0 = _mm256_add_ps(fjz0,tz);
585 /**************************
586 * CALCULATE INTERACTIONS *
587 **************************/
589 /* Compute parameters for interactions between i and j atoms */
590 qq20 = _mm256_mul_ps(iq2,jq0);
592 /* REACTION-FIELD ELECTROSTATICS */
593 velec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
594 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
596 /* Update potential sum for this i atom from the interaction with this j atom. */
597 velec = _mm256_andnot_ps(dummy_mask,velec);
598 velecsum = _mm256_add_ps(velecsum,velec);
602 fscal = _mm256_andnot_ps(dummy_mask,fscal);
604 /* Calculate temporary vectorial force */
605 tx = _mm256_mul_ps(fscal,dx20);
606 ty = _mm256_mul_ps(fscal,dy20);
607 tz = _mm256_mul_ps(fscal,dz20);
609 /* Update vectorial force */
610 fix2 = _mm256_add_ps(fix2,tx);
611 fiy2 = _mm256_add_ps(fiy2,ty);
612 fiz2 = _mm256_add_ps(fiz2,tz);
614 fjx0 = _mm256_add_ps(fjx0,tx);
615 fjy0 = _mm256_add_ps(fjy0,ty);
616 fjz0 = _mm256_add_ps(fjz0,tz);
618 /**************************
619 * CALCULATE INTERACTIONS *
620 **************************/
622 /* Compute parameters for interactions between i and j atoms */
623 qq30 = _mm256_mul_ps(iq3,jq0);
625 /* REACTION-FIELD ELECTROSTATICS */
626 velec = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_add_ps(rinv30,_mm256_mul_ps(krf,rsq30)),crf));
627 felec = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_mul_ps(rinv30,rinvsq30),krf2));
629 /* Update potential sum for this i atom from the interaction with this j atom. */
630 velec = _mm256_andnot_ps(dummy_mask,velec);
631 velecsum = _mm256_add_ps(velecsum,velec);
635 fscal = _mm256_andnot_ps(dummy_mask,fscal);
637 /* Calculate temporary vectorial force */
638 tx = _mm256_mul_ps(fscal,dx30);
639 ty = _mm256_mul_ps(fscal,dy30);
640 tz = _mm256_mul_ps(fscal,dz30);
642 /* Update vectorial force */
643 fix3 = _mm256_add_ps(fix3,tx);
644 fiy3 = _mm256_add_ps(fiy3,ty);
645 fiz3 = _mm256_add_ps(fiz3,tz);
647 fjx0 = _mm256_add_ps(fjx0,tx);
648 fjy0 = _mm256_add_ps(fjy0,ty);
649 fjz0 = _mm256_add_ps(fjz0,tz);
651 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
652 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
653 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
654 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
655 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
656 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
657 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
658 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
660 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
662 /* Inner loop uses 131 flops */
665 /* End of innermost loop */
667 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
668 f+i_coord_offset,fshift+i_shift_offset);
671 /* Update potential energies */
672 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
673 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
675 /* Increment number of inner iterations */
676 inneriter += j_index_end - j_index_start;
678 /* Outer loop uses 26 flops */
681 /* Increment number of outer iterations */
684 /* Update outer/inner flops */
686 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*131);
689 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomW4P1_F_avx_256_single
690 * Electrostatics interaction: ReactionField
691 * VdW interaction: LennardJones
692 * Geometry: Water4-Particle
693 * Calculate force/pot: Force
696 nb_kernel_ElecRF_VdwLJ_GeomW4P1_F_avx_256_single
697 (t_nblist * gmx_restrict nlist,
698 rvec * gmx_restrict xx,
699 rvec * gmx_restrict ff,
700 t_forcerec * gmx_restrict fr,
701 t_mdatoms * gmx_restrict mdatoms,
702 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
703 t_nrnb * gmx_restrict nrnb)
705 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
706 * just 0 for non-waters.
707 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
708 * jnr indices corresponding to data put in the four positions in the SIMD register.
710 int i_shift_offset,i_coord_offset,outeriter,inneriter;
711 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
712 int jnrA,jnrB,jnrC,jnrD;
713 int jnrE,jnrF,jnrG,jnrH;
714 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
715 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
716 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
717 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
718 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
720 real *shiftvec,*fshift,*x,*f;
721 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
723 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
724 real * vdwioffsetptr0;
725 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
726 real * vdwioffsetptr1;
727 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
728 real * vdwioffsetptr2;
729 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
730 real * vdwioffsetptr3;
731 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
732 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
733 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
734 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
735 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
736 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
737 __m256 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
738 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
741 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
744 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
745 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
746 __m256 dummy_mask,cutoff_mask;
747 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
748 __m256 one = _mm256_set1_ps(1.0);
749 __m256 two = _mm256_set1_ps(2.0);
755 jindex = nlist->jindex;
757 shiftidx = nlist->shift;
759 shiftvec = fr->shift_vec[0];
760 fshift = fr->fshift[0];
761 facel = _mm256_set1_ps(fr->epsfac);
762 charge = mdatoms->chargeA;
763 krf = _mm256_set1_ps(fr->ic->k_rf);
764 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
765 crf = _mm256_set1_ps(fr->ic->c_rf);
766 nvdwtype = fr->ntype;
768 vdwtype = mdatoms->typeA;
770 /* Setup water-specific parameters */
771 inr = nlist->iinr[0];
772 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
773 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
774 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
775 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
777 /* Avoid stupid compiler warnings */
778 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
791 for(iidx=0;iidx<4*DIM;iidx++)
796 /* Start outer loop over neighborlists */
797 for(iidx=0; iidx<nri; iidx++)
799 /* Load shift vector for this list */
800 i_shift_offset = DIM*shiftidx[iidx];
802 /* Load limits for loop over neighbors */
803 j_index_start = jindex[iidx];
804 j_index_end = jindex[iidx+1];
806 /* Get outer coordinate index */
808 i_coord_offset = DIM*inr;
810 /* Load i particle coords and add shift vector */
811 gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
812 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
814 fix0 = _mm256_setzero_ps();
815 fiy0 = _mm256_setzero_ps();
816 fiz0 = _mm256_setzero_ps();
817 fix1 = _mm256_setzero_ps();
818 fiy1 = _mm256_setzero_ps();
819 fiz1 = _mm256_setzero_ps();
820 fix2 = _mm256_setzero_ps();
821 fiy2 = _mm256_setzero_ps();
822 fiz2 = _mm256_setzero_ps();
823 fix3 = _mm256_setzero_ps();
824 fiy3 = _mm256_setzero_ps();
825 fiz3 = _mm256_setzero_ps();
827 /* Start inner kernel loop */
828 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
831 /* Get j neighbor index, and coordinate index */
840 j_coord_offsetA = DIM*jnrA;
841 j_coord_offsetB = DIM*jnrB;
842 j_coord_offsetC = DIM*jnrC;
843 j_coord_offsetD = DIM*jnrD;
844 j_coord_offsetE = DIM*jnrE;
845 j_coord_offsetF = DIM*jnrF;
846 j_coord_offsetG = DIM*jnrG;
847 j_coord_offsetH = DIM*jnrH;
849 /* load j atom coordinates */
850 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
851 x+j_coord_offsetC,x+j_coord_offsetD,
852 x+j_coord_offsetE,x+j_coord_offsetF,
853 x+j_coord_offsetG,x+j_coord_offsetH,
856 /* Calculate displacement vector */
857 dx00 = _mm256_sub_ps(ix0,jx0);
858 dy00 = _mm256_sub_ps(iy0,jy0);
859 dz00 = _mm256_sub_ps(iz0,jz0);
860 dx10 = _mm256_sub_ps(ix1,jx0);
861 dy10 = _mm256_sub_ps(iy1,jy0);
862 dz10 = _mm256_sub_ps(iz1,jz0);
863 dx20 = _mm256_sub_ps(ix2,jx0);
864 dy20 = _mm256_sub_ps(iy2,jy0);
865 dz20 = _mm256_sub_ps(iz2,jz0);
866 dx30 = _mm256_sub_ps(ix3,jx0);
867 dy30 = _mm256_sub_ps(iy3,jy0);
868 dz30 = _mm256_sub_ps(iz3,jz0);
870 /* Calculate squared distance and things based on it */
871 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
872 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
873 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
874 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
876 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
877 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
878 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
880 rinvsq00 = gmx_mm256_inv_ps(rsq00);
881 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
882 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
883 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
885 /* Load parameters for j particles */
886 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
887 charge+jnrC+0,charge+jnrD+0,
888 charge+jnrE+0,charge+jnrF+0,
889 charge+jnrG+0,charge+jnrH+0);
890 vdwjidx0A = 2*vdwtype[jnrA+0];
891 vdwjidx0B = 2*vdwtype[jnrB+0];
892 vdwjidx0C = 2*vdwtype[jnrC+0];
893 vdwjidx0D = 2*vdwtype[jnrD+0];
894 vdwjidx0E = 2*vdwtype[jnrE+0];
895 vdwjidx0F = 2*vdwtype[jnrF+0];
896 vdwjidx0G = 2*vdwtype[jnrG+0];
897 vdwjidx0H = 2*vdwtype[jnrH+0];
899 fjx0 = _mm256_setzero_ps();
900 fjy0 = _mm256_setzero_ps();
901 fjz0 = _mm256_setzero_ps();
903 /**************************
904 * CALCULATE INTERACTIONS *
905 **************************/
907 /* Compute parameters for interactions between i and j atoms */
908 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
909 vdwioffsetptr0+vdwjidx0B,
910 vdwioffsetptr0+vdwjidx0C,
911 vdwioffsetptr0+vdwjidx0D,
912 vdwioffsetptr0+vdwjidx0E,
913 vdwioffsetptr0+vdwjidx0F,
914 vdwioffsetptr0+vdwjidx0G,
915 vdwioffsetptr0+vdwjidx0H,
918 /* LENNARD-JONES DISPERSION/REPULSION */
920 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
921 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
925 /* Calculate temporary vectorial force */
926 tx = _mm256_mul_ps(fscal,dx00);
927 ty = _mm256_mul_ps(fscal,dy00);
928 tz = _mm256_mul_ps(fscal,dz00);
930 /* Update vectorial force */
931 fix0 = _mm256_add_ps(fix0,tx);
932 fiy0 = _mm256_add_ps(fiy0,ty);
933 fiz0 = _mm256_add_ps(fiz0,tz);
935 fjx0 = _mm256_add_ps(fjx0,tx);
936 fjy0 = _mm256_add_ps(fjy0,ty);
937 fjz0 = _mm256_add_ps(fjz0,tz);
939 /**************************
940 * CALCULATE INTERACTIONS *
941 **************************/
943 /* Compute parameters for interactions between i and j atoms */
944 qq10 = _mm256_mul_ps(iq1,jq0);
946 /* REACTION-FIELD ELECTROSTATICS */
947 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
951 /* Calculate temporary vectorial force */
952 tx = _mm256_mul_ps(fscal,dx10);
953 ty = _mm256_mul_ps(fscal,dy10);
954 tz = _mm256_mul_ps(fscal,dz10);
956 /* Update vectorial force */
957 fix1 = _mm256_add_ps(fix1,tx);
958 fiy1 = _mm256_add_ps(fiy1,ty);
959 fiz1 = _mm256_add_ps(fiz1,tz);
961 fjx0 = _mm256_add_ps(fjx0,tx);
962 fjy0 = _mm256_add_ps(fjy0,ty);
963 fjz0 = _mm256_add_ps(fjz0,tz);
965 /**************************
966 * CALCULATE INTERACTIONS *
967 **************************/
969 /* Compute parameters for interactions between i and j atoms */
970 qq20 = _mm256_mul_ps(iq2,jq0);
972 /* REACTION-FIELD ELECTROSTATICS */
973 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
977 /* Calculate temporary vectorial force */
978 tx = _mm256_mul_ps(fscal,dx20);
979 ty = _mm256_mul_ps(fscal,dy20);
980 tz = _mm256_mul_ps(fscal,dz20);
982 /* Update vectorial force */
983 fix2 = _mm256_add_ps(fix2,tx);
984 fiy2 = _mm256_add_ps(fiy2,ty);
985 fiz2 = _mm256_add_ps(fiz2,tz);
987 fjx0 = _mm256_add_ps(fjx0,tx);
988 fjy0 = _mm256_add_ps(fjy0,ty);
989 fjz0 = _mm256_add_ps(fjz0,tz);
991 /**************************
992 * CALCULATE INTERACTIONS *
993 **************************/
995 /* Compute parameters for interactions between i and j atoms */
996 qq30 = _mm256_mul_ps(iq3,jq0);
998 /* REACTION-FIELD ELECTROSTATICS */
999 felec = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_mul_ps(rinv30,rinvsq30),krf2));
1003 /* Calculate temporary vectorial force */
1004 tx = _mm256_mul_ps(fscal,dx30);
1005 ty = _mm256_mul_ps(fscal,dy30);
1006 tz = _mm256_mul_ps(fscal,dz30);
1008 /* Update vectorial force */
1009 fix3 = _mm256_add_ps(fix3,tx);
1010 fiy3 = _mm256_add_ps(fiy3,ty);
1011 fiz3 = _mm256_add_ps(fiz3,tz);
1013 fjx0 = _mm256_add_ps(fjx0,tx);
1014 fjy0 = _mm256_add_ps(fjy0,ty);
1015 fjz0 = _mm256_add_ps(fjz0,tz);
1017 fjptrA = f+j_coord_offsetA;
1018 fjptrB = f+j_coord_offsetB;
1019 fjptrC = f+j_coord_offsetC;
1020 fjptrD = f+j_coord_offsetD;
1021 fjptrE = f+j_coord_offsetE;
1022 fjptrF = f+j_coord_offsetF;
1023 fjptrG = f+j_coord_offsetG;
1024 fjptrH = f+j_coord_offsetH;
1026 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1028 /* Inner loop uses 111 flops */
1031 if(jidx<j_index_end)
1034 /* Get j neighbor index, and coordinate index */
1035 jnrlistA = jjnr[jidx];
1036 jnrlistB = jjnr[jidx+1];
1037 jnrlistC = jjnr[jidx+2];
1038 jnrlistD = jjnr[jidx+3];
1039 jnrlistE = jjnr[jidx+4];
1040 jnrlistF = jjnr[jidx+5];
1041 jnrlistG = jjnr[jidx+6];
1042 jnrlistH = jjnr[jidx+7];
1043 /* Sign of each element will be negative for non-real atoms.
1044 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1045 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1047 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1048 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1050 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1051 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1052 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1053 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1054 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
1055 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
1056 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
1057 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
1058 j_coord_offsetA = DIM*jnrA;
1059 j_coord_offsetB = DIM*jnrB;
1060 j_coord_offsetC = DIM*jnrC;
1061 j_coord_offsetD = DIM*jnrD;
1062 j_coord_offsetE = DIM*jnrE;
1063 j_coord_offsetF = DIM*jnrF;
1064 j_coord_offsetG = DIM*jnrG;
1065 j_coord_offsetH = DIM*jnrH;
1067 /* load j atom coordinates */
1068 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1069 x+j_coord_offsetC,x+j_coord_offsetD,
1070 x+j_coord_offsetE,x+j_coord_offsetF,
1071 x+j_coord_offsetG,x+j_coord_offsetH,
1074 /* Calculate displacement vector */
1075 dx00 = _mm256_sub_ps(ix0,jx0);
1076 dy00 = _mm256_sub_ps(iy0,jy0);
1077 dz00 = _mm256_sub_ps(iz0,jz0);
1078 dx10 = _mm256_sub_ps(ix1,jx0);
1079 dy10 = _mm256_sub_ps(iy1,jy0);
1080 dz10 = _mm256_sub_ps(iz1,jz0);
1081 dx20 = _mm256_sub_ps(ix2,jx0);
1082 dy20 = _mm256_sub_ps(iy2,jy0);
1083 dz20 = _mm256_sub_ps(iz2,jz0);
1084 dx30 = _mm256_sub_ps(ix3,jx0);
1085 dy30 = _mm256_sub_ps(iy3,jy0);
1086 dz30 = _mm256_sub_ps(iz3,jz0);
1088 /* Calculate squared distance and things based on it */
1089 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1090 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1091 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1092 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
1094 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
1095 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
1096 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
1098 rinvsq00 = gmx_mm256_inv_ps(rsq00);
1099 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
1100 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
1101 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
1103 /* Load parameters for j particles */
1104 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1105 charge+jnrC+0,charge+jnrD+0,
1106 charge+jnrE+0,charge+jnrF+0,
1107 charge+jnrG+0,charge+jnrH+0);
1108 vdwjidx0A = 2*vdwtype[jnrA+0];
1109 vdwjidx0B = 2*vdwtype[jnrB+0];
1110 vdwjidx0C = 2*vdwtype[jnrC+0];
1111 vdwjidx0D = 2*vdwtype[jnrD+0];
1112 vdwjidx0E = 2*vdwtype[jnrE+0];
1113 vdwjidx0F = 2*vdwtype[jnrF+0];
1114 vdwjidx0G = 2*vdwtype[jnrG+0];
1115 vdwjidx0H = 2*vdwtype[jnrH+0];
1117 fjx0 = _mm256_setzero_ps();
1118 fjy0 = _mm256_setzero_ps();
1119 fjz0 = _mm256_setzero_ps();
1121 /**************************
1122 * CALCULATE INTERACTIONS *
1123 **************************/
1125 /* Compute parameters for interactions between i and j atoms */
1126 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1127 vdwioffsetptr0+vdwjidx0B,
1128 vdwioffsetptr0+vdwjidx0C,
1129 vdwioffsetptr0+vdwjidx0D,
1130 vdwioffsetptr0+vdwjidx0E,
1131 vdwioffsetptr0+vdwjidx0F,
1132 vdwioffsetptr0+vdwjidx0G,
1133 vdwioffsetptr0+vdwjidx0H,
1136 /* LENNARD-JONES DISPERSION/REPULSION */
1138 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1139 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
1143 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1145 /* Calculate temporary vectorial force */
1146 tx = _mm256_mul_ps(fscal,dx00);
1147 ty = _mm256_mul_ps(fscal,dy00);
1148 tz = _mm256_mul_ps(fscal,dz00);
1150 /* Update vectorial force */
1151 fix0 = _mm256_add_ps(fix0,tx);
1152 fiy0 = _mm256_add_ps(fiy0,ty);
1153 fiz0 = _mm256_add_ps(fiz0,tz);
1155 fjx0 = _mm256_add_ps(fjx0,tx);
1156 fjy0 = _mm256_add_ps(fjy0,ty);
1157 fjz0 = _mm256_add_ps(fjz0,tz);
1159 /**************************
1160 * CALCULATE INTERACTIONS *
1161 **************************/
1163 /* Compute parameters for interactions between i and j atoms */
1164 qq10 = _mm256_mul_ps(iq1,jq0);
1166 /* REACTION-FIELD ELECTROSTATICS */
1167 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
1171 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1173 /* Calculate temporary vectorial force */
1174 tx = _mm256_mul_ps(fscal,dx10);
1175 ty = _mm256_mul_ps(fscal,dy10);
1176 tz = _mm256_mul_ps(fscal,dz10);
1178 /* Update vectorial force */
1179 fix1 = _mm256_add_ps(fix1,tx);
1180 fiy1 = _mm256_add_ps(fiy1,ty);
1181 fiz1 = _mm256_add_ps(fiz1,tz);
1183 fjx0 = _mm256_add_ps(fjx0,tx);
1184 fjy0 = _mm256_add_ps(fjy0,ty);
1185 fjz0 = _mm256_add_ps(fjz0,tz);
1187 /**************************
1188 * CALCULATE INTERACTIONS *
1189 **************************/
1191 /* Compute parameters for interactions between i and j atoms */
1192 qq20 = _mm256_mul_ps(iq2,jq0);
1194 /* REACTION-FIELD ELECTROSTATICS */
1195 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
1199 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1201 /* Calculate temporary vectorial force */
1202 tx = _mm256_mul_ps(fscal,dx20);
1203 ty = _mm256_mul_ps(fscal,dy20);
1204 tz = _mm256_mul_ps(fscal,dz20);
1206 /* Update vectorial force */
1207 fix2 = _mm256_add_ps(fix2,tx);
1208 fiy2 = _mm256_add_ps(fiy2,ty);
1209 fiz2 = _mm256_add_ps(fiz2,tz);
1211 fjx0 = _mm256_add_ps(fjx0,tx);
1212 fjy0 = _mm256_add_ps(fjy0,ty);
1213 fjz0 = _mm256_add_ps(fjz0,tz);
1215 /**************************
1216 * CALCULATE INTERACTIONS *
1217 **************************/
1219 /* Compute parameters for interactions between i and j atoms */
1220 qq30 = _mm256_mul_ps(iq3,jq0);
1222 /* REACTION-FIELD ELECTROSTATICS */
1223 felec = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_mul_ps(rinv30,rinvsq30),krf2));
1227 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1229 /* Calculate temporary vectorial force */
1230 tx = _mm256_mul_ps(fscal,dx30);
1231 ty = _mm256_mul_ps(fscal,dy30);
1232 tz = _mm256_mul_ps(fscal,dz30);
1234 /* Update vectorial force */
1235 fix3 = _mm256_add_ps(fix3,tx);
1236 fiy3 = _mm256_add_ps(fiy3,ty);
1237 fiz3 = _mm256_add_ps(fiz3,tz);
1239 fjx0 = _mm256_add_ps(fjx0,tx);
1240 fjy0 = _mm256_add_ps(fjy0,ty);
1241 fjz0 = _mm256_add_ps(fjz0,tz);
1243 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1244 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1245 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1246 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1247 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1248 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1249 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1250 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1252 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1254 /* Inner loop uses 111 flops */
1257 /* End of innermost loop */
1259 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1260 f+i_coord_offset,fshift+i_shift_offset);
1262 /* Increment number of inner iterations */
1263 inneriter += j_index_end - j_index_start;
1265 /* Outer loop uses 24 flops */
1268 /* Increment number of outer iterations */
1271 /* Update outer/inner flops */
1273 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*111);