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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 "types/simple.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_GeomW3P1_VF_avx_256_single
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: LennardJones
56 * Geometry: Water3-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRF_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 krf = _mm256_set1_ps(fr->ic->k_rf);
125 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
126 crf = _mm256_set1_ps(fr->ic->c_rf);
127 nvdwtype = fr->ntype;
129 vdwtype = mdatoms->typeA;
131 /* Setup water-specific parameters */
132 inr = nlist->iinr[0];
133 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
134 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
135 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
136 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
138 /* Avoid stupid compiler warnings */
139 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
152 for(iidx=0;iidx<4*DIM;iidx++)
157 /* Start outer loop over neighborlists */
158 for(iidx=0; iidx<nri; iidx++)
160 /* Load shift vector for this list */
161 i_shift_offset = DIM*shiftidx[iidx];
163 /* Load limits for loop over neighbors */
164 j_index_start = jindex[iidx];
165 j_index_end = jindex[iidx+1];
167 /* Get outer coordinate index */
169 i_coord_offset = DIM*inr;
171 /* Load i particle coords and add shift vector */
172 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
173 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
175 fix0 = _mm256_setzero_ps();
176 fiy0 = _mm256_setzero_ps();
177 fiz0 = _mm256_setzero_ps();
178 fix1 = _mm256_setzero_ps();
179 fiy1 = _mm256_setzero_ps();
180 fiz1 = _mm256_setzero_ps();
181 fix2 = _mm256_setzero_ps();
182 fiy2 = _mm256_setzero_ps();
183 fiz2 = _mm256_setzero_ps();
185 /* Reset potential sums */
186 velecsum = _mm256_setzero_ps();
187 vvdwsum = _mm256_setzero_ps();
189 /* Start inner kernel loop */
190 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
193 /* Get j neighbor index, and coordinate index */
202 j_coord_offsetA = DIM*jnrA;
203 j_coord_offsetB = DIM*jnrB;
204 j_coord_offsetC = DIM*jnrC;
205 j_coord_offsetD = DIM*jnrD;
206 j_coord_offsetE = DIM*jnrE;
207 j_coord_offsetF = DIM*jnrF;
208 j_coord_offsetG = DIM*jnrG;
209 j_coord_offsetH = DIM*jnrH;
211 /* load j atom coordinates */
212 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
213 x+j_coord_offsetC,x+j_coord_offsetD,
214 x+j_coord_offsetE,x+j_coord_offsetF,
215 x+j_coord_offsetG,x+j_coord_offsetH,
218 /* Calculate displacement vector */
219 dx00 = _mm256_sub_ps(ix0,jx0);
220 dy00 = _mm256_sub_ps(iy0,jy0);
221 dz00 = _mm256_sub_ps(iz0,jz0);
222 dx10 = _mm256_sub_ps(ix1,jx0);
223 dy10 = _mm256_sub_ps(iy1,jy0);
224 dz10 = _mm256_sub_ps(iz1,jz0);
225 dx20 = _mm256_sub_ps(ix2,jx0);
226 dy20 = _mm256_sub_ps(iy2,jy0);
227 dz20 = _mm256_sub_ps(iz2,jz0);
229 /* Calculate squared distance and things based on it */
230 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
231 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
232 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
234 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
235 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
236 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
238 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
239 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
240 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
242 /* Load parameters for j particles */
243 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
244 charge+jnrC+0,charge+jnrD+0,
245 charge+jnrE+0,charge+jnrF+0,
246 charge+jnrG+0,charge+jnrH+0);
247 vdwjidx0A = 2*vdwtype[jnrA+0];
248 vdwjidx0B = 2*vdwtype[jnrB+0];
249 vdwjidx0C = 2*vdwtype[jnrC+0];
250 vdwjidx0D = 2*vdwtype[jnrD+0];
251 vdwjidx0E = 2*vdwtype[jnrE+0];
252 vdwjidx0F = 2*vdwtype[jnrF+0];
253 vdwjidx0G = 2*vdwtype[jnrG+0];
254 vdwjidx0H = 2*vdwtype[jnrH+0];
256 fjx0 = _mm256_setzero_ps();
257 fjy0 = _mm256_setzero_ps();
258 fjz0 = _mm256_setzero_ps();
260 /**************************
261 * CALCULATE INTERACTIONS *
262 **************************/
264 /* Compute parameters for interactions between i and j atoms */
265 qq00 = _mm256_mul_ps(iq0,jq0);
266 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
267 vdwioffsetptr0+vdwjidx0B,
268 vdwioffsetptr0+vdwjidx0C,
269 vdwioffsetptr0+vdwjidx0D,
270 vdwioffsetptr0+vdwjidx0E,
271 vdwioffsetptr0+vdwjidx0F,
272 vdwioffsetptr0+vdwjidx0G,
273 vdwioffsetptr0+vdwjidx0H,
276 /* REACTION-FIELD ELECTROSTATICS */
277 velec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
278 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
280 /* LENNARD-JONES DISPERSION/REPULSION */
282 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
283 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
284 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
285 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
286 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
288 /* Update potential sum for this i atom from the interaction with this j atom. */
289 velecsum = _mm256_add_ps(velecsum,velec);
290 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
292 fscal = _mm256_add_ps(felec,fvdw);
294 /* Calculate temporary vectorial force */
295 tx = _mm256_mul_ps(fscal,dx00);
296 ty = _mm256_mul_ps(fscal,dy00);
297 tz = _mm256_mul_ps(fscal,dz00);
299 /* Update vectorial force */
300 fix0 = _mm256_add_ps(fix0,tx);
301 fiy0 = _mm256_add_ps(fiy0,ty);
302 fiz0 = _mm256_add_ps(fiz0,tz);
304 fjx0 = _mm256_add_ps(fjx0,tx);
305 fjy0 = _mm256_add_ps(fjy0,ty);
306 fjz0 = _mm256_add_ps(fjz0,tz);
308 /**************************
309 * CALCULATE INTERACTIONS *
310 **************************/
312 /* Compute parameters for interactions between i and j atoms */
313 qq10 = _mm256_mul_ps(iq1,jq0);
315 /* REACTION-FIELD ELECTROSTATICS */
316 velec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
317 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
319 /* Update potential sum for this i atom from the interaction with this j atom. */
320 velecsum = _mm256_add_ps(velecsum,velec);
324 /* Calculate temporary vectorial force */
325 tx = _mm256_mul_ps(fscal,dx10);
326 ty = _mm256_mul_ps(fscal,dy10);
327 tz = _mm256_mul_ps(fscal,dz10);
329 /* Update vectorial force */
330 fix1 = _mm256_add_ps(fix1,tx);
331 fiy1 = _mm256_add_ps(fiy1,ty);
332 fiz1 = _mm256_add_ps(fiz1,tz);
334 fjx0 = _mm256_add_ps(fjx0,tx);
335 fjy0 = _mm256_add_ps(fjy0,ty);
336 fjz0 = _mm256_add_ps(fjz0,tz);
338 /**************************
339 * CALCULATE INTERACTIONS *
340 **************************/
342 /* Compute parameters for interactions between i and j atoms */
343 qq20 = _mm256_mul_ps(iq2,jq0);
345 /* REACTION-FIELD ELECTROSTATICS */
346 velec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
347 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
349 /* Update potential sum for this i atom from the interaction with this j atom. */
350 velecsum = _mm256_add_ps(velecsum,velec);
354 /* Calculate temporary vectorial force */
355 tx = _mm256_mul_ps(fscal,dx20);
356 ty = _mm256_mul_ps(fscal,dy20);
357 tz = _mm256_mul_ps(fscal,dz20);
359 /* Update vectorial force */
360 fix2 = _mm256_add_ps(fix2,tx);
361 fiy2 = _mm256_add_ps(fiy2,ty);
362 fiz2 = _mm256_add_ps(fiz2,tz);
364 fjx0 = _mm256_add_ps(fjx0,tx);
365 fjy0 = _mm256_add_ps(fjy0,ty);
366 fjz0 = _mm256_add_ps(fjz0,tz);
368 fjptrA = f+j_coord_offsetA;
369 fjptrB = f+j_coord_offsetB;
370 fjptrC = f+j_coord_offsetC;
371 fjptrD = f+j_coord_offsetD;
372 fjptrE = f+j_coord_offsetE;
373 fjptrF = f+j_coord_offsetF;
374 fjptrG = f+j_coord_offsetG;
375 fjptrH = f+j_coord_offsetH;
377 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
379 /* Inner loop uses 111 flops */
385 /* Get j neighbor index, and coordinate index */
386 jnrlistA = jjnr[jidx];
387 jnrlistB = jjnr[jidx+1];
388 jnrlistC = jjnr[jidx+2];
389 jnrlistD = jjnr[jidx+3];
390 jnrlistE = jjnr[jidx+4];
391 jnrlistF = jjnr[jidx+5];
392 jnrlistG = jjnr[jidx+6];
393 jnrlistH = jjnr[jidx+7];
394 /* Sign of each element will be negative for non-real atoms.
395 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
396 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
398 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
399 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
401 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
402 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
403 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
404 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
405 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
406 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
407 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
408 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
409 j_coord_offsetA = DIM*jnrA;
410 j_coord_offsetB = DIM*jnrB;
411 j_coord_offsetC = DIM*jnrC;
412 j_coord_offsetD = DIM*jnrD;
413 j_coord_offsetE = DIM*jnrE;
414 j_coord_offsetF = DIM*jnrF;
415 j_coord_offsetG = DIM*jnrG;
416 j_coord_offsetH = DIM*jnrH;
418 /* load j atom coordinates */
419 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
420 x+j_coord_offsetC,x+j_coord_offsetD,
421 x+j_coord_offsetE,x+j_coord_offsetF,
422 x+j_coord_offsetG,x+j_coord_offsetH,
425 /* Calculate displacement vector */
426 dx00 = _mm256_sub_ps(ix0,jx0);
427 dy00 = _mm256_sub_ps(iy0,jy0);
428 dz00 = _mm256_sub_ps(iz0,jz0);
429 dx10 = _mm256_sub_ps(ix1,jx0);
430 dy10 = _mm256_sub_ps(iy1,jy0);
431 dz10 = _mm256_sub_ps(iz1,jz0);
432 dx20 = _mm256_sub_ps(ix2,jx0);
433 dy20 = _mm256_sub_ps(iy2,jy0);
434 dz20 = _mm256_sub_ps(iz2,jz0);
436 /* Calculate squared distance and things based on it */
437 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
438 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
439 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
441 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
442 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
443 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
445 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
446 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
447 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
449 /* Load parameters for j particles */
450 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
451 charge+jnrC+0,charge+jnrD+0,
452 charge+jnrE+0,charge+jnrF+0,
453 charge+jnrG+0,charge+jnrH+0);
454 vdwjidx0A = 2*vdwtype[jnrA+0];
455 vdwjidx0B = 2*vdwtype[jnrB+0];
456 vdwjidx0C = 2*vdwtype[jnrC+0];
457 vdwjidx0D = 2*vdwtype[jnrD+0];
458 vdwjidx0E = 2*vdwtype[jnrE+0];
459 vdwjidx0F = 2*vdwtype[jnrF+0];
460 vdwjidx0G = 2*vdwtype[jnrG+0];
461 vdwjidx0H = 2*vdwtype[jnrH+0];
463 fjx0 = _mm256_setzero_ps();
464 fjy0 = _mm256_setzero_ps();
465 fjz0 = _mm256_setzero_ps();
467 /**************************
468 * CALCULATE INTERACTIONS *
469 **************************/
471 /* Compute parameters for interactions between i and j atoms */
472 qq00 = _mm256_mul_ps(iq0,jq0);
473 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
474 vdwioffsetptr0+vdwjidx0B,
475 vdwioffsetptr0+vdwjidx0C,
476 vdwioffsetptr0+vdwjidx0D,
477 vdwioffsetptr0+vdwjidx0E,
478 vdwioffsetptr0+vdwjidx0F,
479 vdwioffsetptr0+vdwjidx0G,
480 vdwioffsetptr0+vdwjidx0H,
483 /* REACTION-FIELD ELECTROSTATICS */
484 velec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
485 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
487 /* LENNARD-JONES DISPERSION/REPULSION */
489 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
490 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
491 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
492 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
493 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
495 /* Update potential sum for this i atom from the interaction with this j atom. */
496 velec = _mm256_andnot_ps(dummy_mask,velec);
497 velecsum = _mm256_add_ps(velecsum,velec);
498 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
499 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
501 fscal = _mm256_add_ps(felec,fvdw);
503 fscal = _mm256_andnot_ps(dummy_mask,fscal);
505 /* Calculate temporary vectorial force */
506 tx = _mm256_mul_ps(fscal,dx00);
507 ty = _mm256_mul_ps(fscal,dy00);
508 tz = _mm256_mul_ps(fscal,dz00);
510 /* Update vectorial force */
511 fix0 = _mm256_add_ps(fix0,tx);
512 fiy0 = _mm256_add_ps(fiy0,ty);
513 fiz0 = _mm256_add_ps(fiz0,tz);
515 fjx0 = _mm256_add_ps(fjx0,tx);
516 fjy0 = _mm256_add_ps(fjy0,ty);
517 fjz0 = _mm256_add_ps(fjz0,tz);
519 /**************************
520 * CALCULATE INTERACTIONS *
521 **************************/
523 /* Compute parameters for interactions between i and j atoms */
524 qq10 = _mm256_mul_ps(iq1,jq0);
526 /* REACTION-FIELD ELECTROSTATICS */
527 velec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
528 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
530 /* Update potential sum for this i atom from the interaction with this j atom. */
531 velec = _mm256_andnot_ps(dummy_mask,velec);
532 velecsum = _mm256_add_ps(velecsum,velec);
536 fscal = _mm256_andnot_ps(dummy_mask,fscal);
538 /* Calculate temporary vectorial force */
539 tx = _mm256_mul_ps(fscal,dx10);
540 ty = _mm256_mul_ps(fscal,dy10);
541 tz = _mm256_mul_ps(fscal,dz10);
543 /* Update vectorial force */
544 fix1 = _mm256_add_ps(fix1,tx);
545 fiy1 = _mm256_add_ps(fiy1,ty);
546 fiz1 = _mm256_add_ps(fiz1,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 qq20 = _mm256_mul_ps(iq2,jq0);
559 /* REACTION-FIELD ELECTROSTATICS */
560 velec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
561 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),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,dx20);
573 ty = _mm256_mul_ps(fscal,dy20);
574 tz = _mm256_mul_ps(fscal,dz20);
576 /* Update vectorial force */
577 fix2 = _mm256_add_ps(fix2,tx);
578 fiy2 = _mm256_add_ps(fiy2,ty);
579 fiz2 = _mm256_add_ps(fiz2,tz);
581 fjx0 = _mm256_add_ps(fjx0,tx);
582 fjy0 = _mm256_add_ps(fjy0,ty);
583 fjz0 = _mm256_add_ps(fjz0,tz);
585 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
586 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
587 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
588 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
589 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
590 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
591 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
592 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
594 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
596 /* Inner loop uses 111 flops */
599 /* End of innermost loop */
601 gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
602 f+i_coord_offset,fshift+i_shift_offset);
605 /* Update potential energies */
606 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
607 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
609 /* Increment number of inner iterations */
610 inneriter += j_index_end - j_index_start;
612 /* Outer loop uses 20 flops */
615 /* Increment number of outer iterations */
618 /* Update outer/inner flops */
620 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*111);
623 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomW3P1_F_avx_256_single
624 * Electrostatics interaction: ReactionField
625 * VdW interaction: LennardJones
626 * Geometry: Water3-Particle
627 * Calculate force/pot: Force
630 nb_kernel_ElecRF_VdwLJ_GeomW3P1_F_avx_256_single
631 (t_nblist * gmx_restrict nlist,
632 rvec * gmx_restrict xx,
633 rvec * gmx_restrict ff,
634 t_forcerec * gmx_restrict fr,
635 t_mdatoms * gmx_restrict mdatoms,
636 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
637 t_nrnb * gmx_restrict nrnb)
639 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
640 * just 0 for non-waters.
641 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
642 * jnr indices corresponding to data put in the four positions in the SIMD register.
644 int i_shift_offset,i_coord_offset,outeriter,inneriter;
645 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
646 int jnrA,jnrB,jnrC,jnrD;
647 int jnrE,jnrF,jnrG,jnrH;
648 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
649 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
650 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
651 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
652 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
654 real *shiftvec,*fshift,*x,*f;
655 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
657 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
658 real * vdwioffsetptr0;
659 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
660 real * vdwioffsetptr1;
661 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
662 real * vdwioffsetptr2;
663 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
664 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
665 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
666 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
667 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
668 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
669 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
672 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
675 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
676 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
677 __m256 dummy_mask,cutoff_mask;
678 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
679 __m256 one = _mm256_set1_ps(1.0);
680 __m256 two = _mm256_set1_ps(2.0);
686 jindex = nlist->jindex;
688 shiftidx = nlist->shift;
690 shiftvec = fr->shift_vec[0];
691 fshift = fr->fshift[0];
692 facel = _mm256_set1_ps(fr->epsfac);
693 charge = mdatoms->chargeA;
694 krf = _mm256_set1_ps(fr->ic->k_rf);
695 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
696 crf = _mm256_set1_ps(fr->ic->c_rf);
697 nvdwtype = fr->ntype;
699 vdwtype = mdatoms->typeA;
701 /* Setup water-specific parameters */
702 inr = nlist->iinr[0];
703 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
704 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
705 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
706 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
708 /* Avoid stupid compiler warnings */
709 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
722 for(iidx=0;iidx<4*DIM;iidx++)
727 /* Start outer loop over neighborlists */
728 for(iidx=0; iidx<nri; iidx++)
730 /* Load shift vector for this list */
731 i_shift_offset = DIM*shiftidx[iidx];
733 /* Load limits for loop over neighbors */
734 j_index_start = jindex[iidx];
735 j_index_end = jindex[iidx+1];
737 /* Get outer coordinate index */
739 i_coord_offset = DIM*inr;
741 /* Load i particle coords and add shift vector */
742 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
743 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
745 fix0 = _mm256_setzero_ps();
746 fiy0 = _mm256_setzero_ps();
747 fiz0 = _mm256_setzero_ps();
748 fix1 = _mm256_setzero_ps();
749 fiy1 = _mm256_setzero_ps();
750 fiz1 = _mm256_setzero_ps();
751 fix2 = _mm256_setzero_ps();
752 fiy2 = _mm256_setzero_ps();
753 fiz2 = _mm256_setzero_ps();
755 /* Start inner kernel loop */
756 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
759 /* Get j neighbor index, and coordinate index */
768 j_coord_offsetA = DIM*jnrA;
769 j_coord_offsetB = DIM*jnrB;
770 j_coord_offsetC = DIM*jnrC;
771 j_coord_offsetD = DIM*jnrD;
772 j_coord_offsetE = DIM*jnrE;
773 j_coord_offsetF = DIM*jnrF;
774 j_coord_offsetG = DIM*jnrG;
775 j_coord_offsetH = DIM*jnrH;
777 /* load j atom coordinates */
778 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
779 x+j_coord_offsetC,x+j_coord_offsetD,
780 x+j_coord_offsetE,x+j_coord_offsetF,
781 x+j_coord_offsetG,x+j_coord_offsetH,
784 /* Calculate displacement vector */
785 dx00 = _mm256_sub_ps(ix0,jx0);
786 dy00 = _mm256_sub_ps(iy0,jy0);
787 dz00 = _mm256_sub_ps(iz0,jz0);
788 dx10 = _mm256_sub_ps(ix1,jx0);
789 dy10 = _mm256_sub_ps(iy1,jy0);
790 dz10 = _mm256_sub_ps(iz1,jz0);
791 dx20 = _mm256_sub_ps(ix2,jx0);
792 dy20 = _mm256_sub_ps(iy2,jy0);
793 dz20 = _mm256_sub_ps(iz2,jz0);
795 /* Calculate squared distance and things based on it */
796 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
797 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
798 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
800 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
801 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
802 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
804 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
805 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
806 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
808 /* Load parameters for j particles */
809 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
810 charge+jnrC+0,charge+jnrD+0,
811 charge+jnrE+0,charge+jnrF+0,
812 charge+jnrG+0,charge+jnrH+0);
813 vdwjidx0A = 2*vdwtype[jnrA+0];
814 vdwjidx0B = 2*vdwtype[jnrB+0];
815 vdwjidx0C = 2*vdwtype[jnrC+0];
816 vdwjidx0D = 2*vdwtype[jnrD+0];
817 vdwjidx0E = 2*vdwtype[jnrE+0];
818 vdwjidx0F = 2*vdwtype[jnrF+0];
819 vdwjidx0G = 2*vdwtype[jnrG+0];
820 vdwjidx0H = 2*vdwtype[jnrH+0];
822 fjx0 = _mm256_setzero_ps();
823 fjy0 = _mm256_setzero_ps();
824 fjz0 = _mm256_setzero_ps();
826 /**************************
827 * CALCULATE INTERACTIONS *
828 **************************/
830 /* Compute parameters for interactions between i and j atoms */
831 qq00 = _mm256_mul_ps(iq0,jq0);
832 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
833 vdwioffsetptr0+vdwjidx0B,
834 vdwioffsetptr0+vdwjidx0C,
835 vdwioffsetptr0+vdwjidx0D,
836 vdwioffsetptr0+vdwjidx0E,
837 vdwioffsetptr0+vdwjidx0F,
838 vdwioffsetptr0+vdwjidx0G,
839 vdwioffsetptr0+vdwjidx0H,
842 /* REACTION-FIELD ELECTROSTATICS */
843 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
845 /* LENNARD-JONES DISPERSION/REPULSION */
847 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
848 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
850 fscal = _mm256_add_ps(felec,fvdw);
852 /* Calculate temporary vectorial force */
853 tx = _mm256_mul_ps(fscal,dx00);
854 ty = _mm256_mul_ps(fscal,dy00);
855 tz = _mm256_mul_ps(fscal,dz00);
857 /* Update vectorial force */
858 fix0 = _mm256_add_ps(fix0,tx);
859 fiy0 = _mm256_add_ps(fiy0,ty);
860 fiz0 = _mm256_add_ps(fiz0,tz);
862 fjx0 = _mm256_add_ps(fjx0,tx);
863 fjy0 = _mm256_add_ps(fjy0,ty);
864 fjz0 = _mm256_add_ps(fjz0,tz);
866 /**************************
867 * CALCULATE INTERACTIONS *
868 **************************/
870 /* Compute parameters for interactions between i and j atoms */
871 qq10 = _mm256_mul_ps(iq1,jq0);
873 /* REACTION-FIELD ELECTROSTATICS */
874 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
878 /* Calculate temporary vectorial force */
879 tx = _mm256_mul_ps(fscal,dx10);
880 ty = _mm256_mul_ps(fscal,dy10);
881 tz = _mm256_mul_ps(fscal,dz10);
883 /* Update vectorial force */
884 fix1 = _mm256_add_ps(fix1,tx);
885 fiy1 = _mm256_add_ps(fiy1,ty);
886 fiz1 = _mm256_add_ps(fiz1,tz);
888 fjx0 = _mm256_add_ps(fjx0,tx);
889 fjy0 = _mm256_add_ps(fjy0,ty);
890 fjz0 = _mm256_add_ps(fjz0,tz);
892 /**************************
893 * CALCULATE INTERACTIONS *
894 **************************/
896 /* Compute parameters for interactions between i and j atoms */
897 qq20 = _mm256_mul_ps(iq2,jq0);
899 /* REACTION-FIELD ELECTROSTATICS */
900 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
904 /* Calculate temporary vectorial force */
905 tx = _mm256_mul_ps(fscal,dx20);
906 ty = _mm256_mul_ps(fscal,dy20);
907 tz = _mm256_mul_ps(fscal,dz20);
909 /* Update vectorial force */
910 fix2 = _mm256_add_ps(fix2,tx);
911 fiy2 = _mm256_add_ps(fiy2,ty);
912 fiz2 = _mm256_add_ps(fiz2,tz);
914 fjx0 = _mm256_add_ps(fjx0,tx);
915 fjy0 = _mm256_add_ps(fjy0,ty);
916 fjz0 = _mm256_add_ps(fjz0,tz);
918 fjptrA = f+j_coord_offsetA;
919 fjptrB = f+j_coord_offsetB;
920 fjptrC = f+j_coord_offsetC;
921 fjptrD = f+j_coord_offsetD;
922 fjptrE = f+j_coord_offsetE;
923 fjptrF = f+j_coord_offsetF;
924 fjptrG = f+j_coord_offsetG;
925 fjptrH = f+j_coord_offsetH;
927 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
929 /* Inner loop uses 91 flops */
935 /* Get j neighbor index, and coordinate index */
936 jnrlistA = jjnr[jidx];
937 jnrlistB = jjnr[jidx+1];
938 jnrlistC = jjnr[jidx+2];
939 jnrlistD = jjnr[jidx+3];
940 jnrlistE = jjnr[jidx+4];
941 jnrlistF = jjnr[jidx+5];
942 jnrlistG = jjnr[jidx+6];
943 jnrlistH = jjnr[jidx+7];
944 /* Sign of each element will be negative for non-real atoms.
945 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
946 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
948 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
949 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
951 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
952 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
953 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
954 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
955 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
956 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
957 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
958 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
959 j_coord_offsetA = DIM*jnrA;
960 j_coord_offsetB = DIM*jnrB;
961 j_coord_offsetC = DIM*jnrC;
962 j_coord_offsetD = DIM*jnrD;
963 j_coord_offsetE = DIM*jnrE;
964 j_coord_offsetF = DIM*jnrF;
965 j_coord_offsetG = DIM*jnrG;
966 j_coord_offsetH = DIM*jnrH;
968 /* load j atom coordinates */
969 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
970 x+j_coord_offsetC,x+j_coord_offsetD,
971 x+j_coord_offsetE,x+j_coord_offsetF,
972 x+j_coord_offsetG,x+j_coord_offsetH,
975 /* Calculate displacement vector */
976 dx00 = _mm256_sub_ps(ix0,jx0);
977 dy00 = _mm256_sub_ps(iy0,jy0);
978 dz00 = _mm256_sub_ps(iz0,jz0);
979 dx10 = _mm256_sub_ps(ix1,jx0);
980 dy10 = _mm256_sub_ps(iy1,jy0);
981 dz10 = _mm256_sub_ps(iz1,jz0);
982 dx20 = _mm256_sub_ps(ix2,jx0);
983 dy20 = _mm256_sub_ps(iy2,jy0);
984 dz20 = _mm256_sub_ps(iz2,jz0);
986 /* Calculate squared distance and things based on it */
987 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
988 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
989 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
991 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
992 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
993 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
995 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
996 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
997 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
999 /* Load parameters for j particles */
1000 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1001 charge+jnrC+0,charge+jnrD+0,
1002 charge+jnrE+0,charge+jnrF+0,
1003 charge+jnrG+0,charge+jnrH+0);
1004 vdwjidx0A = 2*vdwtype[jnrA+0];
1005 vdwjidx0B = 2*vdwtype[jnrB+0];
1006 vdwjidx0C = 2*vdwtype[jnrC+0];
1007 vdwjidx0D = 2*vdwtype[jnrD+0];
1008 vdwjidx0E = 2*vdwtype[jnrE+0];
1009 vdwjidx0F = 2*vdwtype[jnrF+0];
1010 vdwjidx0G = 2*vdwtype[jnrG+0];
1011 vdwjidx0H = 2*vdwtype[jnrH+0];
1013 fjx0 = _mm256_setzero_ps();
1014 fjy0 = _mm256_setzero_ps();
1015 fjz0 = _mm256_setzero_ps();
1017 /**************************
1018 * CALCULATE INTERACTIONS *
1019 **************************/
1021 /* Compute parameters for interactions between i and j atoms */
1022 qq00 = _mm256_mul_ps(iq0,jq0);
1023 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1024 vdwioffsetptr0+vdwjidx0B,
1025 vdwioffsetptr0+vdwjidx0C,
1026 vdwioffsetptr0+vdwjidx0D,
1027 vdwioffsetptr0+vdwjidx0E,
1028 vdwioffsetptr0+vdwjidx0F,
1029 vdwioffsetptr0+vdwjidx0G,
1030 vdwioffsetptr0+vdwjidx0H,
1033 /* REACTION-FIELD ELECTROSTATICS */
1034 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
1036 /* LENNARD-JONES DISPERSION/REPULSION */
1038 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1039 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
1041 fscal = _mm256_add_ps(felec,fvdw);
1043 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1045 /* Calculate temporary vectorial force */
1046 tx = _mm256_mul_ps(fscal,dx00);
1047 ty = _mm256_mul_ps(fscal,dy00);
1048 tz = _mm256_mul_ps(fscal,dz00);
1050 /* Update vectorial force */
1051 fix0 = _mm256_add_ps(fix0,tx);
1052 fiy0 = _mm256_add_ps(fiy0,ty);
1053 fiz0 = _mm256_add_ps(fiz0,tz);
1055 fjx0 = _mm256_add_ps(fjx0,tx);
1056 fjy0 = _mm256_add_ps(fjy0,ty);
1057 fjz0 = _mm256_add_ps(fjz0,tz);
1059 /**************************
1060 * CALCULATE INTERACTIONS *
1061 **************************/
1063 /* Compute parameters for interactions between i and j atoms */
1064 qq10 = _mm256_mul_ps(iq1,jq0);
1066 /* REACTION-FIELD ELECTROSTATICS */
1067 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
1071 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1073 /* Calculate temporary vectorial force */
1074 tx = _mm256_mul_ps(fscal,dx10);
1075 ty = _mm256_mul_ps(fscal,dy10);
1076 tz = _mm256_mul_ps(fscal,dz10);
1078 /* Update vectorial force */
1079 fix1 = _mm256_add_ps(fix1,tx);
1080 fiy1 = _mm256_add_ps(fiy1,ty);
1081 fiz1 = _mm256_add_ps(fiz1,tz);
1083 fjx0 = _mm256_add_ps(fjx0,tx);
1084 fjy0 = _mm256_add_ps(fjy0,ty);
1085 fjz0 = _mm256_add_ps(fjz0,tz);
1087 /**************************
1088 * CALCULATE INTERACTIONS *
1089 **************************/
1091 /* Compute parameters for interactions between i and j atoms */
1092 qq20 = _mm256_mul_ps(iq2,jq0);
1094 /* REACTION-FIELD ELECTROSTATICS */
1095 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
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 91 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*91);