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36 * Note: this file was generated by the GROMACS avx_256_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_avx_256_single.h"
48 #include "kernelutil_x86_avx_256_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomW4P1_VF_avx_256_single
52 * Electrostatics interaction: Coulomb
53 * VdW interaction: LennardJones
54 * Geometry: Water4-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCoul_VdwLJ_GeomW4P1_VF_avx_256_single
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrE,jnrF,jnrG,jnrH;
76 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
77 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
78 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
80 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
82 real *shiftvec,*fshift,*x,*f;
83 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
85 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 real * vdwioffsetptr0;
87 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 real * vdwioffsetptr1;
89 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 real * vdwioffsetptr2;
91 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
92 real * vdwioffsetptr3;
93 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
94 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
95 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
96 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
97 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
98 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
99 __m256 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
100 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
103 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
106 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
107 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
108 __m256 dummy_mask,cutoff_mask;
109 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
110 __m256 one = _mm256_set1_ps(1.0);
111 __m256 two = _mm256_set1_ps(2.0);
117 jindex = nlist->jindex;
119 shiftidx = nlist->shift;
121 shiftvec = fr->shift_vec[0];
122 fshift = fr->fshift[0];
123 facel = _mm256_set1_ps(fr->epsfac);
124 charge = mdatoms->chargeA;
125 nvdwtype = fr->ntype;
127 vdwtype = mdatoms->typeA;
129 /* Setup water-specific parameters */
130 inr = nlist->iinr[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 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
134 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
136 /* Avoid stupid compiler warnings */
137 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
150 for(iidx=0;iidx<4*DIM;iidx++)
155 /* Start outer loop over neighborlists */
156 for(iidx=0; iidx<nri; iidx++)
158 /* Load shift vector for this list */
159 i_shift_offset = DIM*shiftidx[iidx];
161 /* Load limits for loop over neighbors */
162 j_index_start = jindex[iidx];
163 j_index_end = jindex[iidx+1];
165 /* Get outer coordinate index */
167 i_coord_offset = DIM*inr;
169 /* Load i particle coords and add shift vector */
170 gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
171 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
173 fix0 = _mm256_setzero_ps();
174 fiy0 = _mm256_setzero_ps();
175 fiz0 = _mm256_setzero_ps();
176 fix1 = _mm256_setzero_ps();
177 fiy1 = _mm256_setzero_ps();
178 fiz1 = _mm256_setzero_ps();
179 fix2 = _mm256_setzero_ps();
180 fiy2 = _mm256_setzero_ps();
181 fiz2 = _mm256_setzero_ps();
182 fix3 = _mm256_setzero_ps();
183 fiy3 = _mm256_setzero_ps();
184 fiz3 = _mm256_setzero_ps();
186 /* Reset potential sums */
187 velecsum = _mm256_setzero_ps();
188 vvdwsum = _mm256_setzero_ps();
190 /* Start inner kernel loop */
191 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
194 /* Get j neighbor index, and coordinate index */
203 j_coord_offsetA = DIM*jnrA;
204 j_coord_offsetB = DIM*jnrB;
205 j_coord_offsetC = DIM*jnrC;
206 j_coord_offsetD = DIM*jnrD;
207 j_coord_offsetE = DIM*jnrE;
208 j_coord_offsetF = DIM*jnrF;
209 j_coord_offsetG = DIM*jnrG;
210 j_coord_offsetH = DIM*jnrH;
212 /* load j atom coordinates */
213 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
214 x+j_coord_offsetC,x+j_coord_offsetD,
215 x+j_coord_offsetE,x+j_coord_offsetF,
216 x+j_coord_offsetG,x+j_coord_offsetH,
219 /* Calculate displacement vector */
220 dx00 = _mm256_sub_ps(ix0,jx0);
221 dy00 = _mm256_sub_ps(iy0,jy0);
222 dz00 = _mm256_sub_ps(iz0,jz0);
223 dx10 = _mm256_sub_ps(ix1,jx0);
224 dy10 = _mm256_sub_ps(iy1,jy0);
225 dz10 = _mm256_sub_ps(iz1,jz0);
226 dx20 = _mm256_sub_ps(ix2,jx0);
227 dy20 = _mm256_sub_ps(iy2,jy0);
228 dz20 = _mm256_sub_ps(iz2,jz0);
229 dx30 = _mm256_sub_ps(ix3,jx0);
230 dy30 = _mm256_sub_ps(iy3,jy0);
231 dz30 = _mm256_sub_ps(iz3,jz0);
233 /* Calculate squared distance and things based on it */
234 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
235 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
236 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
237 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
239 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
240 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
241 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
243 rinvsq00 = gmx_mm256_inv_ps(rsq00);
244 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
245 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
246 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
248 /* Load parameters for j particles */
249 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
250 charge+jnrC+0,charge+jnrD+0,
251 charge+jnrE+0,charge+jnrF+0,
252 charge+jnrG+0,charge+jnrH+0);
253 vdwjidx0A = 2*vdwtype[jnrA+0];
254 vdwjidx0B = 2*vdwtype[jnrB+0];
255 vdwjidx0C = 2*vdwtype[jnrC+0];
256 vdwjidx0D = 2*vdwtype[jnrD+0];
257 vdwjidx0E = 2*vdwtype[jnrE+0];
258 vdwjidx0F = 2*vdwtype[jnrF+0];
259 vdwjidx0G = 2*vdwtype[jnrG+0];
260 vdwjidx0H = 2*vdwtype[jnrH+0];
262 fjx0 = _mm256_setzero_ps();
263 fjy0 = _mm256_setzero_ps();
264 fjz0 = _mm256_setzero_ps();
266 /**************************
267 * CALCULATE INTERACTIONS *
268 **************************/
270 /* Compute parameters for interactions between i and j atoms */
271 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
272 vdwioffsetptr0+vdwjidx0B,
273 vdwioffsetptr0+vdwjidx0C,
274 vdwioffsetptr0+vdwjidx0D,
275 vdwioffsetptr0+vdwjidx0E,
276 vdwioffsetptr0+vdwjidx0F,
277 vdwioffsetptr0+vdwjidx0G,
278 vdwioffsetptr0+vdwjidx0H,
281 /* LENNARD-JONES DISPERSION/REPULSION */
283 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
284 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
285 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
286 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
287 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
289 /* Update potential sum for this i atom from the interaction with this j atom. */
290 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
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 /* COULOMB ELECTROSTATICS */
316 velec = _mm256_mul_ps(qq10,rinv10);
317 felec = _mm256_mul_ps(velec,rinvsq10);
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 /* COULOMB ELECTROSTATICS */
346 velec = _mm256_mul_ps(qq20,rinv20);
347 felec = _mm256_mul_ps(velec,rinvsq20);
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 /**************************
369 * CALCULATE INTERACTIONS *
370 **************************/
372 /* Compute parameters for interactions between i and j atoms */
373 qq30 = _mm256_mul_ps(iq3,jq0);
375 /* COULOMB ELECTROSTATICS */
376 velec = _mm256_mul_ps(qq30,rinv30);
377 felec = _mm256_mul_ps(velec,rinvsq30);
379 /* Update potential sum for this i atom from the interaction with this j atom. */
380 velecsum = _mm256_add_ps(velecsum,velec);
384 /* Calculate temporary vectorial force */
385 tx = _mm256_mul_ps(fscal,dx30);
386 ty = _mm256_mul_ps(fscal,dy30);
387 tz = _mm256_mul_ps(fscal,dz30);
389 /* Update vectorial force */
390 fix3 = _mm256_add_ps(fix3,tx);
391 fiy3 = _mm256_add_ps(fiy3,ty);
392 fiz3 = _mm256_add_ps(fiz3,tz);
394 fjx0 = _mm256_add_ps(fjx0,tx);
395 fjy0 = _mm256_add_ps(fjy0,ty);
396 fjz0 = _mm256_add_ps(fjz0,tz);
398 fjptrA = f+j_coord_offsetA;
399 fjptrB = f+j_coord_offsetB;
400 fjptrC = f+j_coord_offsetC;
401 fjptrD = f+j_coord_offsetD;
402 fjptrE = f+j_coord_offsetE;
403 fjptrF = f+j_coord_offsetF;
404 fjptrG = f+j_coord_offsetG;
405 fjptrH = f+j_coord_offsetH;
407 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
409 /* Inner loop uses 116 flops */
415 /* Get j neighbor index, and coordinate index */
416 jnrlistA = jjnr[jidx];
417 jnrlistB = jjnr[jidx+1];
418 jnrlistC = jjnr[jidx+2];
419 jnrlistD = jjnr[jidx+3];
420 jnrlistE = jjnr[jidx+4];
421 jnrlistF = jjnr[jidx+5];
422 jnrlistG = jjnr[jidx+6];
423 jnrlistH = jjnr[jidx+7];
424 /* Sign of each element will be negative for non-real atoms.
425 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
426 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
428 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
429 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
431 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
432 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
433 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
434 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
435 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
436 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
437 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
438 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
439 j_coord_offsetA = DIM*jnrA;
440 j_coord_offsetB = DIM*jnrB;
441 j_coord_offsetC = DIM*jnrC;
442 j_coord_offsetD = DIM*jnrD;
443 j_coord_offsetE = DIM*jnrE;
444 j_coord_offsetF = DIM*jnrF;
445 j_coord_offsetG = DIM*jnrG;
446 j_coord_offsetH = DIM*jnrH;
448 /* load j atom coordinates */
449 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
450 x+j_coord_offsetC,x+j_coord_offsetD,
451 x+j_coord_offsetE,x+j_coord_offsetF,
452 x+j_coord_offsetG,x+j_coord_offsetH,
455 /* Calculate displacement vector */
456 dx00 = _mm256_sub_ps(ix0,jx0);
457 dy00 = _mm256_sub_ps(iy0,jy0);
458 dz00 = _mm256_sub_ps(iz0,jz0);
459 dx10 = _mm256_sub_ps(ix1,jx0);
460 dy10 = _mm256_sub_ps(iy1,jy0);
461 dz10 = _mm256_sub_ps(iz1,jz0);
462 dx20 = _mm256_sub_ps(ix2,jx0);
463 dy20 = _mm256_sub_ps(iy2,jy0);
464 dz20 = _mm256_sub_ps(iz2,jz0);
465 dx30 = _mm256_sub_ps(ix3,jx0);
466 dy30 = _mm256_sub_ps(iy3,jy0);
467 dz30 = _mm256_sub_ps(iz3,jz0);
469 /* Calculate squared distance and things based on it */
470 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
471 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
472 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
473 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
475 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
476 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
477 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
479 rinvsq00 = gmx_mm256_inv_ps(rsq00);
480 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
481 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
482 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
484 /* Load parameters for j particles */
485 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
486 charge+jnrC+0,charge+jnrD+0,
487 charge+jnrE+0,charge+jnrF+0,
488 charge+jnrG+0,charge+jnrH+0);
489 vdwjidx0A = 2*vdwtype[jnrA+0];
490 vdwjidx0B = 2*vdwtype[jnrB+0];
491 vdwjidx0C = 2*vdwtype[jnrC+0];
492 vdwjidx0D = 2*vdwtype[jnrD+0];
493 vdwjidx0E = 2*vdwtype[jnrE+0];
494 vdwjidx0F = 2*vdwtype[jnrF+0];
495 vdwjidx0G = 2*vdwtype[jnrG+0];
496 vdwjidx0H = 2*vdwtype[jnrH+0];
498 fjx0 = _mm256_setzero_ps();
499 fjy0 = _mm256_setzero_ps();
500 fjz0 = _mm256_setzero_ps();
502 /**************************
503 * CALCULATE INTERACTIONS *
504 **************************/
506 /* Compute parameters for interactions between i and j atoms */
507 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
508 vdwioffsetptr0+vdwjidx0B,
509 vdwioffsetptr0+vdwjidx0C,
510 vdwioffsetptr0+vdwjidx0D,
511 vdwioffsetptr0+vdwjidx0E,
512 vdwioffsetptr0+vdwjidx0F,
513 vdwioffsetptr0+vdwjidx0G,
514 vdwioffsetptr0+vdwjidx0H,
517 /* LENNARD-JONES DISPERSION/REPULSION */
519 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
520 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
521 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
522 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
523 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
525 /* Update potential sum for this i atom from the interaction with this j atom. */
526 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
527 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
531 fscal = _mm256_andnot_ps(dummy_mask,fscal);
533 /* Calculate temporary vectorial force */
534 tx = _mm256_mul_ps(fscal,dx00);
535 ty = _mm256_mul_ps(fscal,dy00);
536 tz = _mm256_mul_ps(fscal,dz00);
538 /* Update vectorial force */
539 fix0 = _mm256_add_ps(fix0,tx);
540 fiy0 = _mm256_add_ps(fiy0,ty);
541 fiz0 = _mm256_add_ps(fiz0,tz);
543 fjx0 = _mm256_add_ps(fjx0,tx);
544 fjy0 = _mm256_add_ps(fjy0,ty);
545 fjz0 = _mm256_add_ps(fjz0,tz);
547 /**************************
548 * CALCULATE INTERACTIONS *
549 **************************/
551 /* Compute parameters for interactions between i and j atoms */
552 qq10 = _mm256_mul_ps(iq1,jq0);
554 /* COULOMB ELECTROSTATICS */
555 velec = _mm256_mul_ps(qq10,rinv10);
556 felec = _mm256_mul_ps(velec,rinvsq10);
558 /* Update potential sum for this i atom from the interaction with this j atom. */
559 velec = _mm256_andnot_ps(dummy_mask,velec);
560 velecsum = _mm256_add_ps(velecsum,velec);
564 fscal = _mm256_andnot_ps(dummy_mask,fscal);
566 /* Calculate temporary vectorial force */
567 tx = _mm256_mul_ps(fscal,dx10);
568 ty = _mm256_mul_ps(fscal,dy10);
569 tz = _mm256_mul_ps(fscal,dz10);
571 /* Update vectorial force */
572 fix1 = _mm256_add_ps(fix1,tx);
573 fiy1 = _mm256_add_ps(fiy1,ty);
574 fiz1 = _mm256_add_ps(fiz1,tz);
576 fjx0 = _mm256_add_ps(fjx0,tx);
577 fjy0 = _mm256_add_ps(fjy0,ty);
578 fjz0 = _mm256_add_ps(fjz0,tz);
580 /**************************
581 * CALCULATE INTERACTIONS *
582 **************************/
584 /* Compute parameters for interactions between i and j atoms */
585 qq20 = _mm256_mul_ps(iq2,jq0);
587 /* COULOMB ELECTROSTATICS */
588 velec = _mm256_mul_ps(qq20,rinv20);
589 felec = _mm256_mul_ps(velec,rinvsq20);
591 /* Update potential sum for this i atom from the interaction with this j atom. */
592 velec = _mm256_andnot_ps(dummy_mask,velec);
593 velecsum = _mm256_add_ps(velecsum,velec);
597 fscal = _mm256_andnot_ps(dummy_mask,fscal);
599 /* Calculate temporary vectorial force */
600 tx = _mm256_mul_ps(fscal,dx20);
601 ty = _mm256_mul_ps(fscal,dy20);
602 tz = _mm256_mul_ps(fscal,dz20);
604 /* Update vectorial force */
605 fix2 = _mm256_add_ps(fix2,tx);
606 fiy2 = _mm256_add_ps(fiy2,ty);
607 fiz2 = _mm256_add_ps(fiz2,tz);
609 fjx0 = _mm256_add_ps(fjx0,tx);
610 fjy0 = _mm256_add_ps(fjy0,ty);
611 fjz0 = _mm256_add_ps(fjz0,tz);
613 /**************************
614 * CALCULATE INTERACTIONS *
615 **************************/
617 /* Compute parameters for interactions between i and j atoms */
618 qq30 = _mm256_mul_ps(iq3,jq0);
620 /* COULOMB ELECTROSTATICS */
621 velec = _mm256_mul_ps(qq30,rinv30);
622 felec = _mm256_mul_ps(velec,rinvsq30);
624 /* Update potential sum for this i atom from the interaction with this j atom. */
625 velec = _mm256_andnot_ps(dummy_mask,velec);
626 velecsum = _mm256_add_ps(velecsum,velec);
630 fscal = _mm256_andnot_ps(dummy_mask,fscal);
632 /* Calculate temporary vectorial force */
633 tx = _mm256_mul_ps(fscal,dx30);
634 ty = _mm256_mul_ps(fscal,dy30);
635 tz = _mm256_mul_ps(fscal,dz30);
637 /* Update vectorial force */
638 fix3 = _mm256_add_ps(fix3,tx);
639 fiy3 = _mm256_add_ps(fiy3,ty);
640 fiz3 = _mm256_add_ps(fiz3,tz);
642 fjx0 = _mm256_add_ps(fjx0,tx);
643 fjy0 = _mm256_add_ps(fjy0,ty);
644 fjz0 = _mm256_add_ps(fjz0,tz);
646 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
647 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
648 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
649 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
650 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
651 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
652 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
653 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
655 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
657 /* Inner loop uses 116 flops */
660 /* End of innermost loop */
662 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
663 f+i_coord_offset,fshift+i_shift_offset);
666 /* Update potential energies */
667 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
668 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
670 /* Increment number of inner iterations */
671 inneriter += j_index_end - j_index_start;
673 /* Outer loop uses 26 flops */
676 /* Increment number of outer iterations */
679 /* Update outer/inner flops */
681 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*116);
684 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomW4P1_F_avx_256_single
685 * Electrostatics interaction: Coulomb
686 * VdW interaction: LennardJones
687 * Geometry: Water4-Particle
688 * Calculate force/pot: Force
691 nb_kernel_ElecCoul_VdwLJ_GeomW4P1_F_avx_256_single
692 (t_nblist * gmx_restrict nlist,
693 rvec * gmx_restrict xx,
694 rvec * gmx_restrict ff,
695 t_forcerec * gmx_restrict fr,
696 t_mdatoms * gmx_restrict mdatoms,
697 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
698 t_nrnb * gmx_restrict nrnb)
700 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
701 * just 0 for non-waters.
702 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
703 * jnr indices corresponding to data put in the four positions in the SIMD register.
705 int i_shift_offset,i_coord_offset,outeriter,inneriter;
706 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
707 int jnrA,jnrB,jnrC,jnrD;
708 int jnrE,jnrF,jnrG,jnrH;
709 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
710 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
711 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
712 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
713 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
715 real *shiftvec,*fshift,*x,*f;
716 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
718 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
719 real * vdwioffsetptr0;
720 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
721 real * vdwioffsetptr1;
722 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
723 real * vdwioffsetptr2;
724 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
725 real * vdwioffsetptr3;
726 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
727 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
728 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
729 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
730 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
731 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
732 __m256 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
733 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
736 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
739 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
740 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
741 __m256 dummy_mask,cutoff_mask;
742 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
743 __m256 one = _mm256_set1_ps(1.0);
744 __m256 two = _mm256_set1_ps(2.0);
750 jindex = nlist->jindex;
752 shiftidx = nlist->shift;
754 shiftvec = fr->shift_vec[0];
755 fshift = fr->fshift[0];
756 facel = _mm256_set1_ps(fr->epsfac);
757 charge = mdatoms->chargeA;
758 nvdwtype = fr->ntype;
760 vdwtype = mdatoms->typeA;
762 /* Setup water-specific parameters */
763 inr = nlist->iinr[0];
764 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
765 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
766 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
767 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
769 /* Avoid stupid compiler warnings */
770 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
783 for(iidx=0;iidx<4*DIM;iidx++)
788 /* Start outer loop over neighborlists */
789 for(iidx=0; iidx<nri; iidx++)
791 /* Load shift vector for this list */
792 i_shift_offset = DIM*shiftidx[iidx];
794 /* Load limits for loop over neighbors */
795 j_index_start = jindex[iidx];
796 j_index_end = jindex[iidx+1];
798 /* Get outer coordinate index */
800 i_coord_offset = DIM*inr;
802 /* Load i particle coords and add shift vector */
803 gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
804 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
806 fix0 = _mm256_setzero_ps();
807 fiy0 = _mm256_setzero_ps();
808 fiz0 = _mm256_setzero_ps();
809 fix1 = _mm256_setzero_ps();
810 fiy1 = _mm256_setzero_ps();
811 fiz1 = _mm256_setzero_ps();
812 fix2 = _mm256_setzero_ps();
813 fiy2 = _mm256_setzero_ps();
814 fiz2 = _mm256_setzero_ps();
815 fix3 = _mm256_setzero_ps();
816 fiy3 = _mm256_setzero_ps();
817 fiz3 = _mm256_setzero_ps();
819 /* Start inner kernel loop */
820 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
823 /* Get j neighbor index, and coordinate index */
832 j_coord_offsetA = DIM*jnrA;
833 j_coord_offsetB = DIM*jnrB;
834 j_coord_offsetC = DIM*jnrC;
835 j_coord_offsetD = DIM*jnrD;
836 j_coord_offsetE = DIM*jnrE;
837 j_coord_offsetF = DIM*jnrF;
838 j_coord_offsetG = DIM*jnrG;
839 j_coord_offsetH = DIM*jnrH;
841 /* load j atom coordinates */
842 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
843 x+j_coord_offsetC,x+j_coord_offsetD,
844 x+j_coord_offsetE,x+j_coord_offsetF,
845 x+j_coord_offsetG,x+j_coord_offsetH,
848 /* Calculate displacement vector */
849 dx00 = _mm256_sub_ps(ix0,jx0);
850 dy00 = _mm256_sub_ps(iy0,jy0);
851 dz00 = _mm256_sub_ps(iz0,jz0);
852 dx10 = _mm256_sub_ps(ix1,jx0);
853 dy10 = _mm256_sub_ps(iy1,jy0);
854 dz10 = _mm256_sub_ps(iz1,jz0);
855 dx20 = _mm256_sub_ps(ix2,jx0);
856 dy20 = _mm256_sub_ps(iy2,jy0);
857 dz20 = _mm256_sub_ps(iz2,jz0);
858 dx30 = _mm256_sub_ps(ix3,jx0);
859 dy30 = _mm256_sub_ps(iy3,jy0);
860 dz30 = _mm256_sub_ps(iz3,jz0);
862 /* Calculate squared distance and things based on it */
863 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
864 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
865 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
866 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
868 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
869 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
870 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
872 rinvsq00 = gmx_mm256_inv_ps(rsq00);
873 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
874 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
875 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
877 /* Load parameters for j particles */
878 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
879 charge+jnrC+0,charge+jnrD+0,
880 charge+jnrE+0,charge+jnrF+0,
881 charge+jnrG+0,charge+jnrH+0);
882 vdwjidx0A = 2*vdwtype[jnrA+0];
883 vdwjidx0B = 2*vdwtype[jnrB+0];
884 vdwjidx0C = 2*vdwtype[jnrC+0];
885 vdwjidx0D = 2*vdwtype[jnrD+0];
886 vdwjidx0E = 2*vdwtype[jnrE+0];
887 vdwjidx0F = 2*vdwtype[jnrF+0];
888 vdwjidx0G = 2*vdwtype[jnrG+0];
889 vdwjidx0H = 2*vdwtype[jnrH+0];
891 fjx0 = _mm256_setzero_ps();
892 fjy0 = _mm256_setzero_ps();
893 fjz0 = _mm256_setzero_ps();
895 /**************************
896 * CALCULATE INTERACTIONS *
897 **************************/
899 /* Compute parameters for interactions between i and j atoms */
900 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
901 vdwioffsetptr0+vdwjidx0B,
902 vdwioffsetptr0+vdwjidx0C,
903 vdwioffsetptr0+vdwjidx0D,
904 vdwioffsetptr0+vdwjidx0E,
905 vdwioffsetptr0+vdwjidx0F,
906 vdwioffsetptr0+vdwjidx0G,
907 vdwioffsetptr0+vdwjidx0H,
910 /* LENNARD-JONES DISPERSION/REPULSION */
912 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
913 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
917 /* Calculate temporary vectorial force */
918 tx = _mm256_mul_ps(fscal,dx00);
919 ty = _mm256_mul_ps(fscal,dy00);
920 tz = _mm256_mul_ps(fscal,dz00);
922 /* Update vectorial force */
923 fix0 = _mm256_add_ps(fix0,tx);
924 fiy0 = _mm256_add_ps(fiy0,ty);
925 fiz0 = _mm256_add_ps(fiz0,tz);
927 fjx0 = _mm256_add_ps(fjx0,tx);
928 fjy0 = _mm256_add_ps(fjy0,ty);
929 fjz0 = _mm256_add_ps(fjz0,tz);
931 /**************************
932 * CALCULATE INTERACTIONS *
933 **************************/
935 /* Compute parameters for interactions between i and j atoms */
936 qq10 = _mm256_mul_ps(iq1,jq0);
938 /* COULOMB ELECTROSTATICS */
939 velec = _mm256_mul_ps(qq10,rinv10);
940 felec = _mm256_mul_ps(velec,rinvsq10);
944 /* Calculate temporary vectorial force */
945 tx = _mm256_mul_ps(fscal,dx10);
946 ty = _mm256_mul_ps(fscal,dy10);
947 tz = _mm256_mul_ps(fscal,dz10);
949 /* Update vectorial force */
950 fix1 = _mm256_add_ps(fix1,tx);
951 fiy1 = _mm256_add_ps(fiy1,ty);
952 fiz1 = _mm256_add_ps(fiz1,tz);
954 fjx0 = _mm256_add_ps(fjx0,tx);
955 fjy0 = _mm256_add_ps(fjy0,ty);
956 fjz0 = _mm256_add_ps(fjz0,tz);
958 /**************************
959 * CALCULATE INTERACTIONS *
960 **************************/
962 /* Compute parameters for interactions between i and j atoms */
963 qq20 = _mm256_mul_ps(iq2,jq0);
965 /* COULOMB ELECTROSTATICS */
966 velec = _mm256_mul_ps(qq20,rinv20);
967 felec = _mm256_mul_ps(velec,rinvsq20);
971 /* Calculate temporary vectorial force */
972 tx = _mm256_mul_ps(fscal,dx20);
973 ty = _mm256_mul_ps(fscal,dy20);
974 tz = _mm256_mul_ps(fscal,dz20);
976 /* Update vectorial force */
977 fix2 = _mm256_add_ps(fix2,tx);
978 fiy2 = _mm256_add_ps(fiy2,ty);
979 fiz2 = _mm256_add_ps(fiz2,tz);
981 fjx0 = _mm256_add_ps(fjx0,tx);
982 fjy0 = _mm256_add_ps(fjy0,ty);
983 fjz0 = _mm256_add_ps(fjz0,tz);
985 /**************************
986 * CALCULATE INTERACTIONS *
987 **************************/
989 /* Compute parameters for interactions between i and j atoms */
990 qq30 = _mm256_mul_ps(iq3,jq0);
992 /* COULOMB ELECTROSTATICS */
993 velec = _mm256_mul_ps(qq30,rinv30);
994 felec = _mm256_mul_ps(velec,rinvsq30);
998 /* Calculate temporary vectorial force */
999 tx = _mm256_mul_ps(fscal,dx30);
1000 ty = _mm256_mul_ps(fscal,dy30);
1001 tz = _mm256_mul_ps(fscal,dz30);
1003 /* Update vectorial force */
1004 fix3 = _mm256_add_ps(fix3,tx);
1005 fiy3 = _mm256_add_ps(fiy3,ty);
1006 fiz3 = _mm256_add_ps(fiz3,tz);
1008 fjx0 = _mm256_add_ps(fjx0,tx);
1009 fjy0 = _mm256_add_ps(fjy0,ty);
1010 fjz0 = _mm256_add_ps(fjz0,tz);
1012 fjptrA = f+j_coord_offsetA;
1013 fjptrB = f+j_coord_offsetB;
1014 fjptrC = f+j_coord_offsetC;
1015 fjptrD = f+j_coord_offsetD;
1016 fjptrE = f+j_coord_offsetE;
1017 fjptrF = f+j_coord_offsetF;
1018 fjptrG = f+j_coord_offsetG;
1019 fjptrH = f+j_coord_offsetH;
1021 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1023 /* Inner loop uses 108 flops */
1026 if(jidx<j_index_end)
1029 /* Get j neighbor index, and coordinate index */
1030 jnrlistA = jjnr[jidx];
1031 jnrlistB = jjnr[jidx+1];
1032 jnrlistC = jjnr[jidx+2];
1033 jnrlistD = jjnr[jidx+3];
1034 jnrlistE = jjnr[jidx+4];
1035 jnrlistF = jjnr[jidx+5];
1036 jnrlistG = jjnr[jidx+6];
1037 jnrlistH = jjnr[jidx+7];
1038 /* Sign of each element will be negative for non-real atoms.
1039 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1040 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1042 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1043 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1045 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1046 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1047 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1048 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1049 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
1050 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
1051 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
1052 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
1053 j_coord_offsetA = DIM*jnrA;
1054 j_coord_offsetB = DIM*jnrB;
1055 j_coord_offsetC = DIM*jnrC;
1056 j_coord_offsetD = DIM*jnrD;
1057 j_coord_offsetE = DIM*jnrE;
1058 j_coord_offsetF = DIM*jnrF;
1059 j_coord_offsetG = DIM*jnrG;
1060 j_coord_offsetH = DIM*jnrH;
1062 /* load j atom coordinates */
1063 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1064 x+j_coord_offsetC,x+j_coord_offsetD,
1065 x+j_coord_offsetE,x+j_coord_offsetF,
1066 x+j_coord_offsetG,x+j_coord_offsetH,
1069 /* Calculate displacement vector */
1070 dx00 = _mm256_sub_ps(ix0,jx0);
1071 dy00 = _mm256_sub_ps(iy0,jy0);
1072 dz00 = _mm256_sub_ps(iz0,jz0);
1073 dx10 = _mm256_sub_ps(ix1,jx0);
1074 dy10 = _mm256_sub_ps(iy1,jy0);
1075 dz10 = _mm256_sub_ps(iz1,jz0);
1076 dx20 = _mm256_sub_ps(ix2,jx0);
1077 dy20 = _mm256_sub_ps(iy2,jy0);
1078 dz20 = _mm256_sub_ps(iz2,jz0);
1079 dx30 = _mm256_sub_ps(ix3,jx0);
1080 dy30 = _mm256_sub_ps(iy3,jy0);
1081 dz30 = _mm256_sub_ps(iz3,jz0);
1083 /* Calculate squared distance and things based on it */
1084 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1085 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1086 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1087 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
1089 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
1090 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
1091 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
1093 rinvsq00 = gmx_mm256_inv_ps(rsq00);
1094 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
1095 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
1096 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
1098 /* Load parameters for j particles */
1099 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1100 charge+jnrC+0,charge+jnrD+0,
1101 charge+jnrE+0,charge+jnrF+0,
1102 charge+jnrG+0,charge+jnrH+0);
1103 vdwjidx0A = 2*vdwtype[jnrA+0];
1104 vdwjidx0B = 2*vdwtype[jnrB+0];
1105 vdwjidx0C = 2*vdwtype[jnrC+0];
1106 vdwjidx0D = 2*vdwtype[jnrD+0];
1107 vdwjidx0E = 2*vdwtype[jnrE+0];
1108 vdwjidx0F = 2*vdwtype[jnrF+0];
1109 vdwjidx0G = 2*vdwtype[jnrG+0];
1110 vdwjidx0H = 2*vdwtype[jnrH+0];
1112 fjx0 = _mm256_setzero_ps();
1113 fjy0 = _mm256_setzero_ps();
1114 fjz0 = _mm256_setzero_ps();
1116 /**************************
1117 * CALCULATE INTERACTIONS *
1118 **************************/
1120 /* Compute parameters for interactions between i and j atoms */
1121 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1122 vdwioffsetptr0+vdwjidx0B,
1123 vdwioffsetptr0+vdwjidx0C,
1124 vdwioffsetptr0+vdwjidx0D,
1125 vdwioffsetptr0+vdwjidx0E,
1126 vdwioffsetptr0+vdwjidx0F,
1127 vdwioffsetptr0+vdwjidx0G,
1128 vdwioffsetptr0+vdwjidx0H,
1131 /* LENNARD-JONES DISPERSION/REPULSION */
1133 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1134 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
1138 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1140 /* Calculate temporary vectorial force */
1141 tx = _mm256_mul_ps(fscal,dx00);
1142 ty = _mm256_mul_ps(fscal,dy00);
1143 tz = _mm256_mul_ps(fscal,dz00);
1145 /* Update vectorial force */
1146 fix0 = _mm256_add_ps(fix0,tx);
1147 fiy0 = _mm256_add_ps(fiy0,ty);
1148 fiz0 = _mm256_add_ps(fiz0,tz);
1150 fjx0 = _mm256_add_ps(fjx0,tx);
1151 fjy0 = _mm256_add_ps(fjy0,ty);
1152 fjz0 = _mm256_add_ps(fjz0,tz);
1154 /**************************
1155 * CALCULATE INTERACTIONS *
1156 **************************/
1158 /* Compute parameters for interactions between i and j atoms */
1159 qq10 = _mm256_mul_ps(iq1,jq0);
1161 /* COULOMB ELECTROSTATICS */
1162 velec = _mm256_mul_ps(qq10,rinv10);
1163 felec = _mm256_mul_ps(velec,rinvsq10);
1167 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1169 /* Calculate temporary vectorial force */
1170 tx = _mm256_mul_ps(fscal,dx10);
1171 ty = _mm256_mul_ps(fscal,dy10);
1172 tz = _mm256_mul_ps(fscal,dz10);
1174 /* Update vectorial force */
1175 fix1 = _mm256_add_ps(fix1,tx);
1176 fiy1 = _mm256_add_ps(fiy1,ty);
1177 fiz1 = _mm256_add_ps(fiz1,tz);
1179 fjx0 = _mm256_add_ps(fjx0,tx);
1180 fjy0 = _mm256_add_ps(fjy0,ty);
1181 fjz0 = _mm256_add_ps(fjz0,tz);
1183 /**************************
1184 * CALCULATE INTERACTIONS *
1185 **************************/
1187 /* Compute parameters for interactions between i and j atoms */
1188 qq20 = _mm256_mul_ps(iq2,jq0);
1190 /* COULOMB ELECTROSTATICS */
1191 velec = _mm256_mul_ps(qq20,rinv20);
1192 felec = _mm256_mul_ps(velec,rinvsq20);
1196 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1198 /* Calculate temporary vectorial force */
1199 tx = _mm256_mul_ps(fscal,dx20);
1200 ty = _mm256_mul_ps(fscal,dy20);
1201 tz = _mm256_mul_ps(fscal,dz20);
1203 /* Update vectorial force */
1204 fix2 = _mm256_add_ps(fix2,tx);
1205 fiy2 = _mm256_add_ps(fiy2,ty);
1206 fiz2 = _mm256_add_ps(fiz2,tz);
1208 fjx0 = _mm256_add_ps(fjx0,tx);
1209 fjy0 = _mm256_add_ps(fjy0,ty);
1210 fjz0 = _mm256_add_ps(fjz0,tz);
1212 /**************************
1213 * CALCULATE INTERACTIONS *
1214 **************************/
1216 /* Compute parameters for interactions between i and j atoms */
1217 qq30 = _mm256_mul_ps(iq3,jq0);
1219 /* COULOMB ELECTROSTATICS */
1220 velec = _mm256_mul_ps(qq30,rinv30);
1221 felec = _mm256_mul_ps(velec,rinvsq30);
1225 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1227 /* Calculate temporary vectorial force */
1228 tx = _mm256_mul_ps(fscal,dx30);
1229 ty = _mm256_mul_ps(fscal,dy30);
1230 tz = _mm256_mul_ps(fscal,dz30);
1232 /* Update vectorial force */
1233 fix3 = _mm256_add_ps(fix3,tx);
1234 fiy3 = _mm256_add_ps(fiy3,ty);
1235 fiz3 = _mm256_add_ps(fiz3,tz);
1237 fjx0 = _mm256_add_ps(fjx0,tx);
1238 fjy0 = _mm256_add_ps(fjy0,ty);
1239 fjz0 = _mm256_add_ps(fjz0,tz);
1241 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1242 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1243 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1244 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1245 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1246 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1247 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1248 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1250 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1252 /* Inner loop uses 108 flops */
1255 /* End of innermost loop */
1257 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1258 f+i_coord_offset,fshift+i_shift_offset);
1260 /* Increment number of inner iterations */
1261 inneriter += j_index_end - j_index_start;
1263 /* Outer loop uses 24 flops */
1266 /* Increment number of outer iterations */
1269 /* Update outer/inner flops */
1271 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*108);