2 * Note: this file was generated by the Gromacs avx_256_single kernel generator.
4 * This source code is part of
8 * Copyright (c) 2001-2012, The GROMACS Development Team
10 * Gromacs is a library for molecular simulation and trajectory analysis,
11 * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
12 * a full list of developers and information, check out http://www.gromacs.org
14 * This program is free software; you can redistribute it and/or modify it under
15 * the terms of the GNU Lesser General Public License as published by the Free
16 * Software Foundation; either version 2 of the License, or (at your option) any
19 * To help fund GROMACS development, we humbly ask that you cite
20 * the papers people have written on it - you can find them on the website.
28 #include "../nb_kernel.h"
29 #include "types/simple.h"
33 #include "gmx_math_x86_avx_256_single.h"
34 #include "kernelutil_x86_avx_256_single.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW4P1_VF_avx_256_single
38 * Electrostatics interaction: Ewald
39 * VdW interaction: LennardJones
40 * Geometry: Water4-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecEw_VdwLJ_GeomW4P1_VF_avx_256_single
45 (t_nblist * gmx_restrict nlist,
46 rvec * gmx_restrict xx,
47 rvec * gmx_restrict ff,
48 t_forcerec * gmx_restrict fr,
49 t_mdatoms * gmx_restrict mdatoms,
50 nb_kernel_data_t * gmx_restrict kernel_data,
51 t_nrnb * gmx_restrict nrnb)
53 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
54 * just 0 for non-waters.
55 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
56 * jnr indices corresponding to data put in the four positions in the SIMD register.
58 int i_shift_offset,i_coord_offset,outeriter,inneriter;
59 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
60 int jnrA,jnrB,jnrC,jnrD;
61 int jnrE,jnrF,jnrG,jnrH;
62 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
63 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
64 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
65 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
66 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
68 real *shiftvec,*fshift,*x,*f;
69 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
71 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
72 real * vdwioffsetptr0;
73 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
74 real * vdwioffsetptr1;
75 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
76 real * vdwioffsetptr2;
77 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
78 real * vdwioffsetptr3;
79 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
80 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
81 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
82 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
83 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
84 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
85 __m256 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
86 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
89 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
92 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
93 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
95 __m128i ewitab_lo,ewitab_hi;
96 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
97 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
99 __m256 dummy_mask,cutoff_mask;
100 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
101 __m256 one = _mm256_set1_ps(1.0);
102 __m256 two = _mm256_set1_ps(2.0);
108 jindex = nlist->jindex;
110 shiftidx = nlist->shift;
112 shiftvec = fr->shift_vec[0];
113 fshift = fr->fshift[0];
114 facel = _mm256_set1_ps(fr->epsfac);
115 charge = mdatoms->chargeA;
116 nvdwtype = fr->ntype;
118 vdwtype = mdatoms->typeA;
120 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
121 beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
122 beta2 = _mm256_mul_ps(beta,beta);
123 beta3 = _mm256_mul_ps(beta,beta2);
125 ewtab = fr->ic->tabq_coul_FDV0;
126 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
127 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
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 r10 = _mm256_mul_ps(rsq10,rinv10);
314 /* Compute parameters for interactions between i and j atoms */
315 qq10 = _mm256_mul_ps(iq1,jq0);
317 /* EWALD ELECTROSTATICS */
319 /* Analytical PME correction */
320 zeta2 = _mm256_mul_ps(beta2,rsq10);
321 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
322 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
323 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
324 felec = _mm256_mul_ps(qq10,felec);
325 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
326 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
327 velec = _mm256_sub_ps(rinv10,pmecorrV);
328 velec = _mm256_mul_ps(qq10,velec);
330 /* Update potential sum for this i atom from the interaction with this j atom. */
331 velecsum = _mm256_add_ps(velecsum,velec);
335 /* Calculate temporary vectorial force */
336 tx = _mm256_mul_ps(fscal,dx10);
337 ty = _mm256_mul_ps(fscal,dy10);
338 tz = _mm256_mul_ps(fscal,dz10);
340 /* Update vectorial force */
341 fix1 = _mm256_add_ps(fix1,tx);
342 fiy1 = _mm256_add_ps(fiy1,ty);
343 fiz1 = _mm256_add_ps(fiz1,tz);
345 fjx0 = _mm256_add_ps(fjx0,tx);
346 fjy0 = _mm256_add_ps(fjy0,ty);
347 fjz0 = _mm256_add_ps(fjz0,tz);
349 /**************************
350 * CALCULATE INTERACTIONS *
351 **************************/
353 r20 = _mm256_mul_ps(rsq20,rinv20);
355 /* Compute parameters for interactions between i and j atoms */
356 qq20 = _mm256_mul_ps(iq2,jq0);
358 /* EWALD ELECTROSTATICS */
360 /* Analytical PME correction */
361 zeta2 = _mm256_mul_ps(beta2,rsq20);
362 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
363 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
364 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
365 felec = _mm256_mul_ps(qq20,felec);
366 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
367 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
368 velec = _mm256_sub_ps(rinv20,pmecorrV);
369 velec = _mm256_mul_ps(qq20,velec);
371 /* Update potential sum for this i atom from the interaction with this j atom. */
372 velecsum = _mm256_add_ps(velecsum,velec);
376 /* Calculate temporary vectorial force */
377 tx = _mm256_mul_ps(fscal,dx20);
378 ty = _mm256_mul_ps(fscal,dy20);
379 tz = _mm256_mul_ps(fscal,dz20);
381 /* Update vectorial force */
382 fix2 = _mm256_add_ps(fix2,tx);
383 fiy2 = _mm256_add_ps(fiy2,ty);
384 fiz2 = _mm256_add_ps(fiz2,tz);
386 fjx0 = _mm256_add_ps(fjx0,tx);
387 fjy0 = _mm256_add_ps(fjy0,ty);
388 fjz0 = _mm256_add_ps(fjz0,tz);
390 /**************************
391 * CALCULATE INTERACTIONS *
392 **************************/
394 r30 = _mm256_mul_ps(rsq30,rinv30);
396 /* Compute parameters for interactions between i and j atoms */
397 qq30 = _mm256_mul_ps(iq3,jq0);
399 /* EWALD ELECTROSTATICS */
401 /* Analytical PME correction */
402 zeta2 = _mm256_mul_ps(beta2,rsq30);
403 rinv3 = _mm256_mul_ps(rinvsq30,rinv30);
404 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
405 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
406 felec = _mm256_mul_ps(qq30,felec);
407 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
408 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
409 velec = _mm256_sub_ps(rinv30,pmecorrV);
410 velec = _mm256_mul_ps(qq30,velec);
412 /* Update potential sum for this i atom from the interaction with this j atom. */
413 velecsum = _mm256_add_ps(velecsum,velec);
417 /* Calculate temporary vectorial force */
418 tx = _mm256_mul_ps(fscal,dx30);
419 ty = _mm256_mul_ps(fscal,dy30);
420 tz = _mm256_mul_ps(fscal,dz30);
422 /* Update vectorial force */
423 fix3 = _mm256_add_ps(fix3,tx);
424 fiy3 = _mm256_add_ps(fiy3,ty);
425 fiz3 = _mm256_add_ps(fiz3,tz);
427 fjx0 = _mm256_add_ps(fjx0,tx);
428 fjy0 = _mm256_add_ps(fjy0,ty);
429 fjz0 = _mm256_add_ps(fjz0,tz);
431 fjptrA = f+j_coord_offsetA;
432 fjptrB = f+j_coord_offsetB;
433 fjptrC = f+j_coord_offsetC;
434 fjptrD = f+j_coord_offsetD;
435 fjptrE = f+j_coord_offsetE;
436 fjptrF = f+j_coord_offsetF;
437 fjptrG = f+j_coord_offsetG;
438 fjptrH = f+j_coord_offsetH;
440 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
442 /* Inner loop uses 287 flops */
448 /* Get j neighbor index, and coordinate index */
449 jnrlistA = jjnr[jidx];
450 jnrlistB = jjnr[jidx+1];
451 jnrlistC = jjnr[jidx+2];
452 jnrlistD = jjnr[jidx+3];
453 jnrlistE = jjnr[jidx+4];
454 jnrlistF = jjnr[jidx+5];
455 jnrlistG = jjnr[jidx+6];
456 jnrlistH = jjnr[jidx+7];
457 /* Sign of each element will be negative for non-real atoms.
458 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
459 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
461 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
462 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
464 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
465 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
466 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
467 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
468 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
469 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
470 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
471 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
472 j_coord_offsetA = DIM*jnrA;
473 j_coord_offsetB = DIM*jnrB;
474 j_coord_offsetC = DIM*jnrC;
475 j_coord_offsetD = DIM*jnrD;
476 j_coord_offsetE = DIM*jnrE;
477 j_coord_offsetF = DIM*jnrF;
478 j_coord_offsetG = DIM*jnrG;
479 j_coord_offsetH = DIM*jnrH;
481 /* load j atom coordinates */
482 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
483 x+j_coord_offsetC,x+j_coord_offsetD,
484 x+j_coord_offsetE,x+j_coord_offsetF,
485 x+j_coord_offsetG,x+j_coord_offsetH,
488 /* Calculate displacement vector */
489 dx00 = _mm256_sub_ps(ix0,jx0);
490 dy00 = _mm256_sub_ps(iy0,jy0);
491 dz00 = _mm256_sub_ps(iz0,jz0);
492 dx10 = _mm256_sub_ps(ix1,jx0);
493 dy10 = _mm256_sub_ps(iy1,jy0);
494 dz10 = _mm256_sub_ps(iz1,jz0);
495 dx20 = _mm256_sub_ps(ix2,jx0);
496 dy20 = _mm256_sub_ps(iy2,jy0);
497 dz20 = _mm256_sub_ps(iz2,jz0);
498 dx30 = _mm256_sub_ps(ix3,jx0);
499 dy30 = _mm256_sub_ps(iy3,jy0);
500 dz30 = _mm256_sub_ps(iz3,jz0);
502 /* Calculate squared distance and things based on it */
503 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
504 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
505 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
506 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
508 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
509 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
510 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
512 rinvsq00 = gmx_mm256_inv_ps(rsq00);
513 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
514 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
515 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
517 /* Load parameters for j particles */
518 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
519 charge+jnrC+0,charge+jnrD+0,
520 charge+jnrE+0,charge+jnrF+0,
521 charge+jnrG+0,charge+jnrH+0);
522 vdwjidx0A = 2*vdwtype[jnrA+0];
523 vdwjidx0B = 2*vdwtype[jnrB+0];
524 vdwjidx0C = 2*vdwtype[jnrC+0];
525 vdwjidx0D = 2*vdwtype[jnrD+0];
526 vdwjidx0E = 2*vdwtype[jnrE+0];
527 vdwjidx0F = 2*vdwtype[jnrF+0];
528 vdwjidx0G = 2*vdwtype[jnrG+0];
529 vdwjidx0H = 2*vdwtype[jnrH+0];
531 fjx0 = _mm256_setzero_ps();
532 fjy0 = _mm256_setzero_ps();
533 fjz0 = _mm256_setzero_ps();
535 /**************************
536 * CALCULATE INTERACTIONS *
537 **************************/
539 /* Compute parameters for interactions between i and j atoms */
540 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
541 vdwioffsetptr0+vdwjidx0B,
542 vdwioffsetptr0+vdwjidx0C,
543 vdwioffsetptr0+vdwjidx0D,
544 vdwioffsetptr0+vdwjidx0E,
545 vdwioffsetptr0+vdwjidx0F,
546 vdwioffsetptr0+vdwjidx0G,
547 vdwioffsetptr0+vdwjidx0H,
550 /* LENNARD-JONES DISPERSION/REPULSION */
552 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
553 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
554 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
555 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
556 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
558 /* Update potential sum for this i atom from the interaction with this j atom. */
559 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
560 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
564 fscal = _mm256_andnot_ps(dummy_mask,fscal);
566 /* Calculate temporary vectorial force */
567 tx = _mm256_mul_ps(fscal,dx00);
568 ty = _mm256_mul_ps(fscal,dy00);
569 tz = _mm256_mul_ps(fscal,dz00);
571 /* Update vectorial force */
572 fix0 = _mm256_add_ps(fix0,tx);
573 fiy0 = _mm256_add_ps(fiy0,ty);
574 fiz0 = _mm256_add_ps(fiz0,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 r10 = _mm256_mul_ps(rsq10,rinv10);
585 r10 = _mm256_andnot_ps(dummy_mask,r10);
587 /* Compute parameters for interactions between i and j atoms */
588 qq10 = _mm256_mul_ps(iq1,jq0);
590 /* EWALD ELECTROSTATICS */
592 /* Analytical PME correction */
593 zeta2 = _mm256_mul_ps(beta2,rsq10);
594 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
595 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
596 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
597 felec = _mm256_mul_ps(qq10,felec);
598 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
599 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
600 velec = _mm256_sub_ps(rinv10,pmecorrV);
601 velec = _mm256_mul_ps(qq10,velec);
603 /* Update potential sum for this i atom from the interaction with this j atom. */
604 velec = _mm256_andnot_ps(dummy_mask,velec);
605 velecsum = _mm256_add_ps(velecsum,velec);
609 fscal = _mm256_andnot_ps(dummy_mask,fscal);
611 /* Calculate temporary vectorial force */
612 tx = _mm256_mul_ps(fscal,dx10);
613 ty = _mm256_mul_ps(fscal,dy10);
614 tz = _mm256_mul_ps(fscal,dz10);
616 /* Update vectorial force */
617 fix1 = _mm256_add_ps(fix1,tx);
618 fiy1 = _mm256_add_ps(fiy1,ty);
619 fiz1 = _mm256_add_ps(fiz1,tz);
621 fjx0 = _mm256_add_ps(fjx0,tx);
622 fjy0 = _mm256_add_ps(fjy0,ty);
623 fjz0 = _mm256_add_ps(fjz0,tz);
625 /**************************
626 * CALCULATE INTERACTIONS *
627 **************************/
629 r20 = _mm256_mul_ps(rsq20,rinv20);
630 r20 = _mm256_andnot_ps(dummy_mask,r20);
632 /* Compute parameters for interactions between i and j atoms */
633 qq20 = _mm256_mul_ps(iq2,jq0);
635 /* EWALD ELECTROSTATICS */
637 /* Analytical PME correction */
638 zeta2 = _mm256_mul_ps(beta2,rsq20);
639 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
640 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
641 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
642 felec = _mm256_mul_ps(qq20,felec);
643 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
644 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
645 velec = _mm256_sub_ps(rinv20,pmecorrV);
646 velec = _mm256_mul_ps(qq20,velec);
648 /* Update potential sum for this i atom from the interaction with this j atom. */
649 velec = _mm256_andnot_ps(dummy_mask,velec);
650 velecsum = _mm256_add_ps(velecsum,velec);
654 fscal = _mm256_andnot_ps(dummy_mask,fscal);
656 /* Calculate temporary vectorial force */
657 tx = _mm256_mul_ps(fscal,dx20);
658 ty = _mm256_mul_ps(fscal,dy20);
659 tz = _mm256_mul_ps(fscal,dz20);
661 /* Update vectorial force */
662 fix2 = _mm256_add_ps(fix2,tx);
663 fiy2 = _mm256_add_ps(fiy2,ty);
664 fiz2 = _mm256_add_ps(fiz2,tz);
666 fjx0 = _mm256_add_ps(fjx0,tx);
667 fjy0 = _mm256_add_ps(fjy0,ty);
668 fjz0 = _mm256_add_ps(fjz0,tz);
670 /**************************
671 * CALCULATE INTERACTIONS *
672 **************************/
674 r30 = _mm256_mul_ps(rsq30,rinv30);
675 r30 = _mm256_andnot_ps(dummy_mask,r30);
677 /* Compute parameters for interactions between i and j atoms */
678 qq30 = _mm256_mul_ps(iq3,jq0);
680 /* EWALD ELECTROSTATICS */
682 /* Analytical PME correction */
683 zeta2 = _mm256_mul_ps(beta2,rsq30);
684 rinv3 = _mm256_mul_ps(rinvsq30,rinv30);
685 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
686 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
687 felec = _mm256_mul_ps(qq30,felec);
688 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
689 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
690 velec = _mm256_sub_ps(rinv30,pmecorrV);
691 velec = _mm256_mul_ps(qq30,velec);
693 /* Update potential sum for this i atom from the interaction with this j atom. */
694 velec = _mm256_andnot_ps(dummy_mask,velec);
695 velecsum = _mm256_add_ps(velecsum,velec);
699 fscal = _mm256_andnot_ps(dummy_mask,fscal);
701 /* Calculate temporary vectorial force */
702 tx = _mm256_mul_ps(fscal,dx30);
703 ty = _mm256_mul_ps(fscal,dy30);
704 tz = _mm256_mul_ps(fscal,dz30);
706 /* Update vectorial force */
707 fix3 = _mm256_add_ps(fix3,tx);
708 fiy3 = _mm256_add_ps(fiy3,ty);
709 fiz3 = _mm256_add_ps(fiz3,tz);
711 fjx0 = _mm256_add_ps(fjx0,tx);
712 fjy0 = _mm256_add_ps(fjy0,ty);
713 fjz0 = _mm256_add_ps(fjz0,tz);
715 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
716 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
717 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
718 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
719 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
720 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
721 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
722 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
724 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
726 /* Inner loop uses 290 flops */
729 /* End of innermost loop */
731 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
732 f+i_coord_offset,fshift+i_shift_offset);
735 /* Update potential energies */
736 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
737 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
739 /* Increment number of inner iterations */
740 inneriter += j_index_end - j_index_start;
742 /* Outer loop uses 26 flops */
745 /* Increment number of outer iterations */
748 /* Update outer/inner flops */
750 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*290);
753 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW4P1_F_avx_256_single
754 * Electrostatics interaction: Ewald
755 * VdW interaction: LennardJones
756 * Geometry: Water4-Particle
757 * Calculate force/pot: Force
760 nb_kernel_ElecEw_VdwLJ_GeomW4P1_F_avx_256_single
761 (t_nblist * gmx_restrict nlist,
762 rvec * gmx_restrict xx,
763 rvec * gmx_restrict ff,
764 t_forcerec * gmx_restrict fr,
765 t_mdatoms * gmx_restrict mdatoms,
766 nb_kernel_data_t * gmx_restrict kernel_data,
767 t_nrnb * gmx_restrict nrnb)
769 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
770 * just 0 for non-waters.
771 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
772 * jnr indices corresponding to data put in the four positions in the SIMD register.
774 int i_shift_offset,i_coord_offset,outeriter,inneriter;
775 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
776 int jnrA,jnrB,jnrC,jnrD;
777 int jnrE,jnrF,jnrG,jnrH;
778 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
779 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
780 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
781 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
782 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
784 real *shiftvec,*fshift,*x,*f;
785 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
787 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
788 real * vdwioffsetptr0;
789 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
790 real * vdwioffsetptr1;
791 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
792 real * vdwioffsetptr2;
793 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
794 real * vdwioffsetptr3;
795 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
796 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
797 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
798 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
799 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
800 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
801 __m256 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
802 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
805 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
808 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
809 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
811 __m128i ewitab_lo,ewitab_hi;
812 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
813 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
815 __m256 dummy_mask,cutoff_mask;
816 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
817 __m256 one = _mm256_set1_ps(1.0);
818 __m256 two = _mm256_set1_ps(2.0);
824 jindex = nlist->jindex;
826 shiftidx = nlist->shift;
828 shiftvec = fr->shift_vec[0];
829 fshift = fr->fshift[0];
830 facel = _mm256_set1_ps(fr->epsfac);
831 charge = mdatoms->chargeA;
832 nvdwtype = fr->ntype;
834 vdwtype = mdatoms->typeA;
836 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
837 beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
838 beta2 = _mm256_mul_ps(beta,beta);
839 beta3 = _mm256_mul_ps(beta,beta2);
841 ewtab = fr->ic->tabq_coul_F;
842 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
843 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
845 /* Setup water-specific parameters */
846 inr = nlist->iinr[0];
847 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
848 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
849 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
850 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
852 /* Avoid stupid compiler warnings */
853 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
866 for(iidx=0;iidx<4*DIM;iidx++)
871 /* Start outer loop over neighborlists */
872 for(iidx=0; iidx<nri; iidx++)
874 /* Load shift vector for this list */
875 i_shift_offset = DIM*shiftidx[iidx];
877 /* Load limits for loop over neighbors */
878 j_index_start = jindex[iidx];
879 j_index_end = jindex[iidx+1];
881 /* Get outer coordinate index */
883 i_coord_offset = DIM*inr;
885 /* Load i particle coords and add shift vector */
886 gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
887 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
889 fix0 = _mm256_setzero_ps();
890 fiy0 = _mm256_setzero_ps();
891 fiz0 = _mm256_setzero_ps();
892 fix1 = _mm256_setzero_ps();
893 fiy1 = _mm256_setzero_ps();
894 fiz1 = _mm256_setzero_ps();
895 fix2 = _mm256_setzero_ps();
896 fiy2 = _mm256_setzero_ps();
897 fiz2 = _mm256_setzero_ps();
898 fix3 = _mm256_setzero_ps();
899 fiy3 = _mm256_setzero_ps();
900 fiz3 = _mm256_setzero_ps();
902 /* Start inner kernel loop */
903 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
906 /* Get j neighbor index, and coordinate index */
915 j_coord_offsetA = DIM*jnrA;
916 j_coord_offsetB = DIM*jnrB;
917 j_coord_offsetC = DIM*jnrC;
918 j_coord_offsetD = DIM*jnrD;
919 j_coord_offsetE = DIM*jnrE;
920 j_coord_offsetF = DIM*jnrF;
921 j_coord_offsetG = DIM*jnrG;
922 j_coord_offsetH = DIM*jnrH;
924 /* load j atom coordinates */
925 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
926 x+j_coord_offsetC,x+j_coord_offsetD,
927 x+j_coord_offsetE,x+j_coord_offsetF,
928 x+j_coord_offsetG,x+j_coord_offsetH,
931 /* Calculate displacement vector */
932 dx00 = _mm256_sub_ps(ix0,jx0);
933 dy00 = _mm256_sub_ps(iy0,jy0);
934 dz00 = _mm256_sub_ps(iz0,jz0);
935 dx10 = _mm256_sub_ps(ix1,jx0);
936 dy10 = _mm256_sub_ps(iy1,jy0);
937 dz10 = _mm256_sub_ps(iz1,jz0);
938 dx20 = _mm256_sub_ps(ix2,jx0);
939 dy20 = _mm256_sub_ps(iy2,jy0);
940 dz20 = _mm256_sub_ps(iz2,jz0);
941 dx30 = _mm256_sub_ps(ix3,jx0);
942 dy30 = _mm256_sub_ps(iy3,jy0);
943 dz30 = _mm256_sub_ps(iz3,jz0);
945 /* Calculate squared distance and things based on it */
946 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
947 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
948 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
949 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
951 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
952 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
953 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
955 rinvsq00 = gmx_mm256_inv_ps(rsq00);
956 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
957 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
958 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
960 /* Load parameters for j particles */
961 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
962 charge+jnrC+0,charge+jnrD+0,
963 charge+jnrE+0,charge+jnrF+0,
964 charge+jnrG+0,charge+jnrH+0);
965 vdwjidx0A = 2*vdwtype[jnrA+0];
966 vdwjidx0B = 2*vdwtype[jnrB+0];
967 vdwjidx0C = 2*vdwtype[jnrC+0];
968 vdwjidx0D = 2*vdwtype[jnrD+0];
969 vdwjidx0E = 2*vdwtype[jnrE+0];
970 vdwjidx0F = 2*vdwtype[jnrF+0];
971 vdwjidx0G = 2*vdwtype[jnrG+0];
972 vdwjidx0H = 2*vdwtype[jnrH+0];
974 fjx0 = _mm256_setzero_ps();
975 fjy0 = _mm256_setzero_ps();
976 fjz0 = _mm256_setzero_ps();
978 /**************************
979 * CALCULATE INTERACTIONS *
980 **************************/
982 /* Compute parameters for interactions between i and j atoms */
983 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
984 vdwioffsetptr0+vdwjidx0B,
985 vdwioffsetptr0+vdwjidx0C,
986 vdwioffsetptr0+vdwjidx0D,
987 vdwioffsetptr0+vdwjidx0E,
988 vdwioffsetptr0+vdwjidx0F,
989 vdwioffsetptr0+vdwjidx0G,
990 vdwioffsetptr0+vdwjidx0H,
993 /* LENNARD-JONES DISPERSION/REPULSION */
995 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
996 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
1000 /* Calculate temporary vectorial force */
1001 tx = _mm256_mul_ps(fscal,dx00);
1002 ty = _mm256_mul_ps(fscal,dy00);
1003 tz = _mm256_mul_ps(fscal,dz00);
1005 /* Update vectorial force */
1006 fix0 = _mm256_add_ps(fix0,tx);
1007 fiy0 = _mm256_add_ps(fiy0,ty);
1008 fiz0 = _mm256_add_ps(fiz0,tz);
1010 fjx0 = _mm256_add_ps(fjx0,tx);
1011 fjy0 = _mm256_add_ps(fjy0,ty);
1012 fjz0 = _mm256_add_ps(fjz0,tz);
1014 /**************************
1015 * CALCULATE INTERACTIONS *
1016 **************************/
1018 r10 = _mm256_mul_ps(rsq10,rinv10);
1020 /* Compute parameters for interactions between i and j atoms */
1021 qq10 = _mm256_mul_ps(iq1,jq0);
1023 /* EWALD ELECTROSTATICS */
1025 /* Analytical PME correction */
1026 zeta2 = _mm256_mul_ps(beta2,rsq10);
1027 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
1028 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1029 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1030 felec = _mm256_mul_ps(qq10,felec);
1034 /* Calculate temporary vectorial force */
1035 tx = _mm256_mul_ps(fscal,dx10);
1036 ty = _mm256_mul_ps(fscal,dy10);
1037 tz = _mm256_mul_ps(fscal,dz10);
1039 /* Update vectorial force */
1040 fix1 = _mm256_add_ps(fix1,tx);
1041 fiy1 = _mm256_add_ps(fiy1,ty);
1042 fiz1 = _mm256_add_ps(fiz1,tz);
1044 fjx0 = _mm256_add_ps(fjx0,tx);
1045 fjy0 = _mm256_add_ps(fjy0,ty);
1046 fjz0 = _mm256_add_ps(fjz0,tz);
1048 /**************************
1049 * CALCULATE INTERACTIONS *
1050 **************************/
1052 r20 = _mm256_mul_ps(rsq20,rinv20);
1054 /* Compute parameters for interactions between i and j atoms */
1055 qq20 = _mm256_mul_ps(iq2,jq0);
1057 /* EWALD ELECTROSTATICS */
1059 /* Analytical PME correction */
1060 zeta2 = _mm256_mul_ps(beta2,rsq20);
1061 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
1062 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1063 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1064 felec = _mm256_mul_ps(qq20,felec);
1068 /* Calculate temporary vectorial force */
1069 tx = _mm256_mul_ps(fscal,dx20);
1070 ty = _mm256_mul_ps(fscal,dy20);
1071 tz = _mm256_mul_ps(fscal,dz20);
1073 /* Update vectorial force */
1074 fix2 = _mm256_add_ps(fix2,tx);
1075 fiy2 = _mm256_add_ps(fiy2,ty);
1076 fiz2 = _mm256_add_ps(fiz2,tz);
1078 fjx0 = _mm256_add_ps(fjx0,tx);
1079 fjy0 = _mm256_add_ps(fjy0,ty);
1080 fjz0 = _mm256_add_ps(fjz0,tz);
1082 /**************************
1083 * CALCULATE INTERACTIONS *
1084 **************************/
1086 r30 = _mm256_mul_ps(rsq30,rinv30);
1088 /* Compute parameters for interactions between i and j atoms */
1089 qq30 = _mm256_mul_ps(iq3,jq0);
1091 /* EWALD ELECTROSTATICS */
1093 /* Analytical PME correction */
1094 zeta2 = _mm256_mul_ps(beta2,rsq30);
1095 rinv3 = _mm256_mul_ps(rinvsq30,rinv30);
1096 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1097 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1098 felec = _mm256_mul_ps(qq30,felec);
1102 /* Calculate temporary vectorial force */
1103 tx = _mm256_mul_ps(fscal,dx30);
1104 ty = _mm256_mul_ps(fscal,dy30);
1105 tz = _mm256_mul_ps(fscal,dz30);
1107 /* Update vectorial force */
1108 fix3 = _mm256_add_ps(fix3,tx);
1109 fiy3 = _mm256_add_ps(fiy3,ty);
1110 fiz3 = _mm256_add_ps(fiz3,tz);
1112 fjx0 = _mm256_add_ps(fjx0,tx);
1113 fjy0 = _mm256_add_ps(fjy0,ty);
1114 fjz0 = _mm256_add_ps(fjz0,tz);
1116 fjptrA = f+j_coord_offsetA;
1117 fjptrB = f+j_coord_offsetB;
1118 fjptrC = f+j_coord_offsetC;
1119 fjptrD = f+j_coord_offsetD;
1120 fjptrE = f+j_coord_offsetE;
1121 fjptrF = f+j_coord_offsetF;
1122 fjptrG = f+j_coord_offsetG;
1123 fjptrH = f+j_coord_offsetH;
1125 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1127 /* Inner loop uses 198 flops */
1130 if(jidx<j_index_end)
1133 /* Get j neighbor index, and coordinate index */
1134 jnrlistA = jjnr[jidx];
1135 jnrlistB = jjnr[jidx+1];
1136 jnrlistC = jjnr[jidx+2];
1137 jnrlistD = jjnr[jidx+3];
1138 jnrlistE = jjnr[jidx+4];
1139 jnrlistF = jjnr[jidx+5];
1140 jnrlistG = jjnr[jidx+6];
1141 jnrlistH = jjnr[jidx+7];
1142 /* Sign of each element will be negative for non-real atoms.
1143 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1144 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1146 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1147 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1149 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1150 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1151 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1152 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1153 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
1154 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
1155 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
1156 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
1157 j_coord_offsetA = DIM*jnrA;
1158 j_coord_offsetB = DIM*jnrB;
1159 j_coord_offsetC = DIM*jnrC;
1160 j_coord_offsetD = DIM*jnrD;
1161 j_coord_offsetE = DIM*jnrE;
1162 j_coord_offsetF = DIM*jnrF;
1163 j_coord_offsetG = DIM*jnrG;
1164 j_coord_offsetH = DIM*jnrH;
1166 /* load j atom coordinates */
1167 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1168 x+j_coord_offsetC,x+j_coord_offsetD,
1169 x+j_coord_offsetE,x+j_coord_offsetF,
1170 x+j_coord_offsetG,x+j_coord_offsetH,
1173 /* Calculate displacement vector */
1174 dx00 = _mm256_sub_ps(ix0,jx0);
1175 dy00 = _mm256_sub_ps(iy0,jy0);
1176 dz00 = _mm256_sub_ps(iz0,jz0);
1177 dx10 = _mm256_sub_ps(ix1,jx0);
1178 dy10 = _mm256_sub_ps(iy1,jy0);
1179 dz10 = _mm256_sub_ps(iz1,jz0);
1180 dx20 = _mm256_sub_ps(ix2,jx0);
1181 dy20 = _mm256_sub_ps(iy2,jy0);
1182 dz20 = _mm256_sub_ps(iz2,jz0);
1183 dx30 = _mm256_sub_ps(ix3,jx0);
1184 dy30 = _mm256_sub_ps(iy3,jy0);
1185 dz30 = _mm256_sub_ps(iz3,jz0);
1187 /* Calculate squared distance and things based on it */
1188 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1189 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1190 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1191 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
1193 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
1194 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
1195 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
1197 rinvsq00 = gmx_mm256_inv_ps(rsq00);
1198 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
1199 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
1200 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
1202 /* Load parameters for j particles */
1203 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1204 charge+jnrC+0,charge+jnrD+0,
1205 charge+jnrE+0,charge+jnrF+0,
1206 charge+jnrG+0,charge+jnrH+0);
1207 vdwjidx0A = 2*vdwtype[jnrA+0];
1208 vdwjidx0B = 2*vdwtype[jnrB+0];
1209 vdwjidx0C = 2*vdwtype[jnrC+0];
1210 vdwjidx0D = 2*vdwtype[jnrD+0];
1211 vdwjidx0E = 2*vdwtype[jnrE+0];
1212 vdwjidx0F = 2*vdwtype[jnrF+0];
1213 vdwjidx0G = 2*vdwtype[jnrG+0];
1214 vdwjidx0H = 2*vdwtype[jnrH+0];
1216 fjx0 = _mm256_setzero_ps();
1217 fjy0 = _mm256_setzero_ps();
1218 fjz0 = _mm256_setzero_ps();
1220 /**************************
1221 * CALCULATE INTERACTIONS *
1222 **************************/
1224 /* Compute parameters for interactions between i and j atoms */
1225 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1226 vdwioffsetptr0+vdwjidx0B,
1227 vdwioffsetptr0+vdwjidx0C,
1228 vdwioffsetptr0+vdwjidx0D,
1229 vdwioffsetptr0+vdwjidx0E,
1230 vdwioffsetptr0+vdwjidx0F,
1231 vdwioffsetptr0+vdwjidx0G,
1232 vdwioffsetptr0+vdwjidx0H,
1235 /* LENNARD-JONES DISPERSION/REPULSION */
1237 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1238 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
1242 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1244 /* Calculate temporary vectorial force */
1245 tx = _mm256_mul_ps(fscal,dx00);
1246 ty = _mm256_mul_ps(fscal,dy00);
1247 tz = _mm256_mul_ps(fscal,dz00);
1249 /* Update vectorial force */
1250 fix0 = _mm256_add_ps(fix0,tx);
1251 fiy0 = _mm256_add_ps(fiy0,ty);
1252 fiz0 = _mm256_add_ps(fiz0,tz);
1254 fjx0 = _mm256_add_ps(fjx0,tx);
1255 fjy0 = _mm256_add_ps(fjy0,ty);
1256 fjz0 = _mm256_add_ps(fjz0,tz);
1258 /**************************
1259 * CALCULATE INTERACTIONS *
1260 **************************/
1262 r10 = _mm256_mul_ps(rsq10,rinv10);
1263 r10 = _mm256_andnot_ps(dummy_mask,r10);
1265 /* Compute parameters for interactions between i and j atoms */
1266 qq10 = _mm256_mul_ps(iq1,jq0);
1268 /* EWALD ELECTROSTATICS */
1270 /* Analytical PME correction */
1271 zeta2 = _mm256_mul_ps(beta2,rsq10);
1272 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
1273 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1274 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1275 felec = _mm256_mul_ps(qq10,felec);
1279 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1281 /* Calculate temporary vectorial force */
1282 tx = _mm256_mul_ps(fscal,dx10);
1283 ty = _mm256_mul_ps(fscal,dy10);
1284 tz = _mm256_mul_ps(fscal,dz10);
1286 /* Update vectorial force */
1287 fix1 = _mm256_add_ps(fix1,tx);
1288 fiy1 = _mm256_add_ps(fiy1,ty);
1289 fiz1 = _mm256_add_ps(fiz1,tz);
1291 fjx0 = _mm256_add_ps(fjx0,tx);
1292 fjy0 = _mm256_add_ps(fjy0,ty);
1293 fjz0 = _mm256_add_ps(fjz0,tz);
1295 /**************************
1296 * CALCULATE INTERACTIONS *
1297 **************************/
1299 r20 = _mm256_mul_ps(rsq20,rinv20);
1300 r20 = _mm256_andnot_ps(dummy_mask,r20);
1302 /* Compute parameters for interactions between i and j atoms */
1303 qq20 = _mm256_mul_ps(iq2,jq0);
1305 /* EWALD ELECTROSTATICS */
1307 /* Analytical PME correction */
1308 zeta2 = _mm256_mul_ps(beta2,rsq20);
1309 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
1310 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1311 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1312 felec = _mm256_mul_ps(qq20,felec);
1316 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1318 /* Calculate temporary vectorial force */
1319 tx = _mm256_mul_ps(fscal,dx20);
1320 ty = _mm256_mul_ps(fscal,dy20);
1321 tz = _mm256_mul_ps(fscal,dz20);
1323 /* Update vectorial force */
1324 fix2 = _mm256_add_ps(fix2,tx);
1325 fiy2 = _mm256_add_ps(fiy2,ty);
1326 fiz2 = _mm256_add_ps(fiz2,tz);
1328 fjx0 = _mm256_add_ps(fjx0,tx);
1329 fjy0 = _mm256_add_ps(fjy0,ty);
1330 fjz0 = _mm256_add_ps(fjz0,tz);
1332 /**************************
1333 * CALCULATE INTERACTIONS *
1334 **************************/
1336 r30 = _mm256_mul_ps(rsq30,rinv30);
1337 r30 = _mm256_andnot_ps(dummy_mask,r30);
1339 /* Compute parameters for interactions between i and j atoms */
1340 qq30 = _mm256_mul_ps(iq3,jq0);
1342 /* EWALD ELECTROSTATICS */
1344 /* Analytical PME correction */
1345 zeta2 = _mm256_mul_ps(beta2,rsq30);
1346 rinv3 = _mm256_mul_ps(rinvsq30,rinv30);
1347 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1348 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1349 felec = _mm256_mul_ps(qq30,felec);
1353 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1355 /* Calculate temporary vectorial force */
1356 tx = _mm256_mul_ps(fscal,dx30);
1357 ty = _mm256_mul_ps(fscal,dy30);
1358 tz = _mm256_mul_ps(fscal,dz30);
1360 /* Update vectorial force */
1361 fix3 = _mm256_add_ps(fix3,tx);
1362 fiy3 = _mm256_add_ps(fiy3,ty);
1363 fiz3 = _mm256_add_ps(fiz3,tz);
1365 fjx0 = _mm256_add_ps(fjx0,tx);
1366 fjy0 = _mm256_add_ps(fjy0,ty);
1367 fjz0 = _mm256_add_ps(fjz0,tz);
1369 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1370 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1371 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1372 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1373 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1374 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1375 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1376 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1378 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1380 /* Inner loop uses 201 flops */
1383 /* End of innermost loop */
1385 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1386 f+i_coord_offset,fshift+i_shift_offset);
1388 /* Increment number of inner iterations */
1389 inneriter += j_index_end - j_index_start;
1391 /* Outer loop uses 24 flops */
1394 /* Increment number of outer iterations */
1397 /* Update outer/inner flops */
1399 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*201);