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_ElecEwSh_VdwLJSh_GeomW3P1_VF_avx_256_single
38 * Electrostatics interaction: Ewald
39 * VdW interaction: LennardJones
40 * Geometry: Water3-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_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 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
79 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
80 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
81 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
82 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
83 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
86 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
89 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
90 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
92 __m128i ewitab_lo,ewitab_hi;
93 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
94 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
96 __m256 dummy_mask,cutoff_mask;
97 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
98 __m256 one = _mm256_set1_ps(1.0);
99 __m256 two = _mm256_set1_ps(2.0);
105 jindex = nlist->jindex;
107 shiftidx = nlist->shift;
109 shiftvec = fr->shift_vec[0];
110 fshift = fr->fshift[0];
111 facel = _mm256_set1_ps(fr->epsfac);
112 charge = mdatoms->chargeA;
113 nvdwtype = fr->ntype;
115 vdwtype = mdatoms->typeA;
117 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
118 beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
119 beta2 = _mm256_mul_ps(beta,beta);
120 beta3 = _mm256_mul_ps(beta,beta2);
122 ewtab = fr->ic->tabq_coul_FDV0;
123 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
124 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
126 /* Setup water-specific parameters */
127 inr = nlist->iinr[0];
128 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
129 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
130 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
131 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
133 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
134 rcutoff_scalar = fr->rcoulomb;
135 rcutoff = _mm256_set1_ps(rcutoff_scalar);
136 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
138 sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
139 rvdw = _mm256_set1_ps(fr->rvdw);
141 /* Avoid stupid compiler warnings */
142 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
155 for(iidx=0;iidx<4*DIM;iidx++)
160 /* Start outer loop over neighborlists */
161 for(iidx=0; iidx<nri; iidx++)
163 /* Load shift vector for this list */
164 i_shift_offset = DIM*shiftidx[iidx];
166 /* Load limits for loop over neighbors */
167 j_index_start = jindex[iidx];
168 j_index_end = jindex[iidx+1];
170 /* Get outer coordinate index */
172 i_coord_offset = DIM*inr;
174 /* Load i particle coords and add shift vector */
175 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
176 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
178 fix0 = _mm256_setzero_ps();
179 fiy0 = _mm256_setzero_ps();
180 fiz0 = _mm256_setzero_ps();
181 fix1 = _mm256_setzero_ps();
182 fiy1 = _mm256_setzero_ps();
183 fiz1 = _mm256_setzero_ps();
184 fix2 = _mm256_setzero_ps();
185 fiy2 = _mm256_setzero_ps();
186 fiz2 = _mm256_setzero_ps();
188 /* Reset potential sums */
189 velecsum = _mm256_setzero_ps();
190 vvdwsum = _mm256_setzero_ps();
192 /* Start inner kernel loop */
193 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
196 /* Get j neighbor index, and coordinate index */
205 j_coord_offsetA = DIM*jnrA;
206 j_coord_offsetB = DIM*jnrB;
207 j_coord_offsetC = DIM*jnrC;
208 j_coord_offsetD = DIM*jnrD;
209 j_coord_offsetE = DIM*jnrE;
210 j_coord_offsetF = DIM*jnrF;
211 j_coord_offsetG = DIM*jnrG;
212 j_coord_offsetH = DIM*jnrH;
214 /* load j atom coordinates */
215 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
216 x+j_coord_offsetC,x+j_coord_offsetD,
217 x+j_coord_offsetE,x+j_coord_offsetF,
218 x+j_coord_offsetG,x+j_coord_offsetH,
221 /* Calculate displacement vector */
222 dx00 = _mm256_sub_ps(ix0,jx0);
223 dy00 = _mm256_sub_ps(iy0,jy0);
224 dz00 = _mm256_sub_ps(iz0,jz0);
225 dx10 = _mm256_sub_ps(ix1,jx0);
226 dy10 = _mm256_sub_ps(iy1,jy0);
227 dz10 = _mm256_sub_ps(iz1,jz0);
228 dx20 = _mm256_sub_ps(ix2,jx0);
229 dy20 = _mm256_sub_ps(iy2,jy0);
230 dz20 = _mm256_sub_ps(iz2,jz0);
232 /* Calculate squared distance and things based on it */
233 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
234 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
235 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
237 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
238 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
239 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
241 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
242 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
243 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
245 /* Load parameters for j particles */
246 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
247 charge+jnrC+0,charge+jnrD+0,
248 charge+jnrE+0,charge+jnrF+0,
249 charge+jnrG+0,charge+jnrH+0);
250 vdwjidx0A = 2*vdwtype[jnrA+0];
251 vdwjidx0B = 2*vdwtype[jnrB+0];
252 vdwjidx0C = 2*vdwtype[jnrC+0];
253 vdwjidx0D = 2*vdwtype[jnrD+0];
254 vdwjidx0E = 2*vdwtype[jnrE+0];
255 vdwjidx0F = 2*vdwtype[jnrF+0];
256 vdwjidx0G = 2*vdwtype[jnrG+0];
257 vdwjidx0H = 2*vdwtype[jnrH+0];
259 fjx0 = _mm256_setzero_ps();
260 fjy0 = _mm256_setzero_ps();
261 fjz0 = _mm256_setzero_ps();
263 /**************************
264 * CALCULATE INTERACTIONS *
265 **************************/
267 if (gmx_mm256_any_lt(rsq00,rcutoff2))
270 r00 = _mm256_mul_ps(rsq00,rinv00);
272 /* Compute parameters for interactions between i and j atoms */
273 qq00 = _mm256_mul_ps(iq0,jq0);
274 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
275 vdwioffsetptr0+vdwjidx0B,
276 vdwioffsetptr0+vdwjidx0C,
277 vdwioffsetptr0+vdwjidx0D,
278 vdwioffsetptr0+vdwjidx0E,
279 vdwioffsetptr0+vdwjidx0F,
280 vdwioffsetptr0+vdwjidx0G,
281 vdwioffsetptr0+vdwjidx0H,
284 /* EWALD ELECTROSTATICS */
286 /* Analytical PME correction */
287 zeta2 = _mm256_mul_ps(beta2,rsq00);
288 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
289 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
290 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
291 felec = _mm256_mul_ps(qq00,felec);
292 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
293 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
294 velec = _mm256_sub_ps(_mm256_sub_ps(rinv00,sh_ewald),pmecorrV);
295 velec = _mm256_mul_ps(qq00,velec);
297 /* LENNARD-JONES DISPERSION/REPULSION */
299 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
300 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
301 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
302 vvdw = _mm256_sub_ps(_mm256_mul_ps( _mm256_sub_ps(vvdw12 , _mm256_mul_ps(c12_00,_mm256_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
303 _mm256_mul_ps( _mm256_sub_ps(vvdw6,_mm256_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
304 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
306 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
308 /* Update potential sum for this i atom from the interaction with this j atom. */
309 velec = _mm256_and_ps(velec,cutoff_mask);
310 velecsum = _mm256_add_ps(velecsum,velec);
311 vvdw = _mm256_and_ps(vvdw,cutoff_mask);
312 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
314 fscal = _mm256_add_ps(felec,fvdw);
316 fscal = _mm256_and_ps(fscal,cutoff_mask);
318 /* Calculate temporary vectorial force */
319 tx = _mm256_mul_ps(fscal,dx00);
320 ty = _mm256_mul_ps(fscal,dy00);
321 tz = _mm256_mul_ps(fscal,dz00);
323 /* Update vectorial force */
324 fix0 = _mm256_add_ps(fix0,tx);
325 fiy0 = _mm256_add_ps(fiy0,ty);
326 fiz0 = _mm256_add_ps(fiz0,tz);
328 fjx0 = _mm256_add_ps(fjx0,tx);
329 fjy0 = _mm256_add_ps(fjy0,ty);
330 fjz0 = _mm256_add_ps(fjz0,tz);
334 /**************************
335 * CALCULATE INTERACTIONS *
336 **************************/
338 if (gmx_mm256_any_lt(rsq10,rcutoff2))
341 r10 = _mm256_mul_ps(rsq10,rinv10);
343 /* Compute parameters for interactions between i and j atoms */
344 qq10 = _mm256_mul_ps(iq1,jq0);
346 /* EWALD ELECTROSTATICS */
348 /* Analytical PME correction */
349 zeta2 = _mm256_mul_ps(beta2,rsq10);
350 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
351 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
352 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
353 felec = _mm256_mul_ps(qq10,felec);
354 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
355 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
356 velec = _mm256_sub_ps(_mm256_sub_ps(rinv10,sh_ewald),pmecorrV);
357 velec = _mm256_mul_ps(qq10,velec);
359 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
361 /* Update potential sum for this i atom from the interaction with this j atom. */
362 velec = _mm256_and_ps(velec,cutoff_mask);
363 velecsum = _mm256_add_ps(velecsum,velec);
367 fscal = _mm256_and_ps(fscal,cutoff_mask);
369 /* Calculate temporary vectorial force */
370 tx = _mm256_mul_ps(fscal,dx10);
371 ty = _mm256_mul_ps(fscal,dy10);
372 tz = _mm256_mul_ps(fscal,dz10);
374 /* Update vectorial force */
375 fix1 = _mm256_add_ps(fix1,tx);
376 fiy1 = _mm256_add_ps(fiy1,ty);
377 fiz1 = _mm256_add_ps(fiz1,tz);
379 fjx0 = _mm256_add_ps(fjx0,tx);
380 fjy0 = _mm256_add_ps(fjy0,ty);
381 fjz0 = _mm256_add_ps(fjz0,tz);
385 /**************************
386 * CALCULATE INTERACTIONS *
387 **************************/
389 if (gmx_mm256_any_lt(rsq20,rcutoff2))
392 r20 = _mm256_mul_ps(rsq20,rinv20);
394 /* Compute parameters for interactions between i and j atoms */
395 qq20 = _mm256_mul_ps(iq2,jq0);
397 /* EWALD ELECTROSTATICS */
399 /* Analytical PME correction */
400 zeta2 = _mm256_mul_ps(beta2,rsq20);
401 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
402 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
403 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
404 felec = _mm256_mul_ps(qq20,felec);
405 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
406 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
407 velec = _mm256_sub_ps(_mm256_sub_ps(rinv20,sh_ewald),pmecorrV);
408 velec = _mm256_mul_ps(qq20,velec);
410 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
412 /* Update potential sum for this i atom from the interaction with this j atom. */
413 velec = _mm256_and_ps(velec,cutoff_mask);
414 velecsum = _mm256_add_ps(velecsum,velec);
418 fscal = _mm256_and_ps(fscal,cutoff_mask);
420 /* Calculate temporary vectorial force */
421 tx = _mm256_mul_ps(fscal,dx20);
422 ty = _mm256_mul_ps(fscal,dy20);
423 tz = _mm256_mul_ps(fscal,dz20);
425 /* Update vectorial force */
426 fix2 = _mm256_add_ps(fix2,tx);
427 fiy2 = _mm256_add_ps(fiy2,ty);
428 fiz2 = _mm256_add_ps(fiz2,tz);
430 fjx0 = _mm256_add_ps(fjx0,tx);
431 fjy0 = _mm256_add_ps(fjy0,ty);
432 fjz0 = _mm256_add_ps(fjz0,tz);
436 fjptrA = f+j_coord_offsetA;
437 fjptrB = f+j_coord_offsetB;
438 fjptrC = f+j_coord_offsetC;
439 fjptrD = f+j_coord_offsetD;
440 fjptrE = f+j_coord_offsetE;
441 fjptrF = f+j_coord_offsetF;
442 fjptrG = f+j_coord_offsetG;
443 fjptrH = f+j_coord_offsetH;
445 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
447 /* Inner loop uses 348 flops */
453 /* Get j neighbor index, and coordinate index */
454 jnrlistA = jjnr[jidx];
455 jnrlistB = jjnr[jidx+1];
456 jnrlistC = jjnr[jidx+2];
457 jnrlistD = jjnr[jidx+3];
458 jnrlistE = jjnr[jidx+4];
459 jnrlistF = jjnr[jidx+5];
460 jnrlistG = jjnr[jidx+6];
461 jnrlistH = jjnr[jidx+7];
462 /* Sign of each element will be negative for non-real atoms.
463 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
464 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
466 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
467 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
469 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
470 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
471 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
472 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
473 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
474 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
475 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
476 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
477 j_coord_offsetA = DIM*jnrA;
478 j_coord_offsetB = DIM*jnrB;
479 j_coord_offsetC = DIM*jnrC;
480 j_coord_offsetD = DIM*jnrD;
481 j_coord_offsetE = DIM*jnrE;
482 j_coord_offsetF = DIM*jnrF;
483 j_coord_offsetG = DIM*jnrG;
484 j_coord_offsetH = DIM*jnrH;
486 /* load j atom coordinates */
487 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
488 x+j_coord_offsetC,x+j_coord_offsetD,
489 x+j_coord_offsetE,x+j_coord_offsetF,
490 x+j_coord_offsetG,x+j_coord_offsetH,
493 /* Calculate displacement vector */
494 dx00 = _mm256_sub_ps(ix0,jx0);
495 dy00 = _mm256_sub_ps(iy0,jy0);
496 dz00 = _mm256_sub_ps(iz0,jz0);
497 dx10 = _mm256_sub_ps(ix1,jx0);
498 dy10 = _mm256_sub_ps(iy1,jy0);
499 dz10 = _mm256_sub_ps(iz1,jz0);
500 dx20 = _mm256_sub_ps(ix2,jx0);
501 dy20 = _mm256_sub_ps(iy2,jy0);
502 dz20 = _mm256_sub_ps(iz2,jz0);
504 /* Calculate squared distance and things based on it */
505 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
506 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
507 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
509 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
510 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
511 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
513 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
514 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
515 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
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 if (gmx_mm256_any_lt(rsq00,rcutoff2))
542 r00 = _mm256_mul_ps(rsq00,rinv00);
543 r00 = _mm256_andnot_ps(dummy_mask,r00);
545 /* Compute parameters for interactions between i and j atoms */
546 qq00 = _mm256_mul_ps(iq0,jq0);
547 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
548 vdwioffsetptr0+vdwjidx0B,
549 vdwioffsetptr0+vdwjidx0C,
550 vdwioffsetptr0+vdwjidx0D,
551 vdwioffsetptr0+vdwjidx0E,
552 vdwioffsetptr0+vdwjidx0F,
553 vdwioffsetptr0+vdwjidx0G,
554 vdwioffsetptr0+vdwjidx0H,
557 /* EWALD ELECTROSTATICS */
559 /* Analytical PME correction */
560 zeta2 = _mm256_mul_ps(beta2,rsq00);
561 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
562 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
563 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
564 felec = _mm256_mul_ps(qq00,felec);
565 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
566 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
567 velec = _mm256_sub_ps(_mm256_sub_ps(rinv00,sh_ewald),pmecorrV);
568 velec = _mm256_mul_ps(qq00,velec);
570 /* LENNARD-JONES DISPERSION/REPULSION */
572 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
573 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
574 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
575 vvdw = _mm256_sub_ps(_mm256_mul_ps( _mm256_sub_ps(vvdw12 , _mm256_mul_ps(c12_00,_mm256_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
576 _mm256_mul_ps( _mm256_sub_ps(vvdw6,_mm256_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
577 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
579 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
581 /* Update potential sum for this i atom from the interaction with this j atom. */
582 velec = _mm256_and_ps(velec,cutoff_mask);
583 velec = _mm256_andnot_ps(dummy_mask,velec);
584 velecsum = _mm256_add_ps(velecsum,velec);
585 vvdw = _mm256_and_ps(vvdw,cutoff_mask);
586 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
587 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
589 fscal = _mm256_add_ps(felec,fvdw);
591 fscal = _mm256_and_ps(fscal,cutoff_mask);
593 fscal = _mm256_andnot_ps(dummy_mask,fscal);
595 /* Calculate temporary vectorial force */
596 tx = _mm256_mul_ps(fscal,dx00);
597 ty = _mm256_mul_ps(fscal,dy00);
598 tz = _mm256_mul_ps(fscal,dz00);
600 /* Update vectorial force */
601 fix0 = _mm256_add_ps(fix0,tx);
602 fiy0 = _mm256_add_ps(fiy0,ty);
603 fiz0 = _mm256_add_ps(fiz0,tz);
605 fjx0 = _mm256_add_ps(fjx0,tx);
606 fjy0 = _mm256_add_ps(fjy0,ty);
607 fjz0 = _mm256_add_ps(fjz0,tz);
611 /**************************
612 * CALCULATE INTERACTIONS *
613 **************************/
615 if (gmx_mm256_any_lt(rsq10,rcutoff2))
618 r10 = _mm256_mul_ps(rsq10,rinv10);
619 r10 = _mm256_andnot_ps(dummy_mask,r10);
621 /* Compute parameters for interactions between i and j atoms */
622 qq10 = _mm256_mul_ps(iq1,jq0);
624 /* EWALD ELECTROSTATICS */
626 /* Analytical PME correction */
627 zeta2 = _mm256_mul_ps(beta2,rsq10);
628 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
629 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
630 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
631 felec = _mm256_mul_ps(qq10,felec);
632 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
633 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
634 velec = _mm256_sub_ps(_mm256_sub_ps(rinv10,sh_ewald),pmecorrV);
635 velec = _mm256_mul_ps(qq10,velec);
637 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
639 /* Update potential sum for this i atom from the interaction with this j atom. */
640 velec = _mm256_and_ps(velec,cutoff_mask);
641 velec = _mm256_andnot_ps(dummy_mask,velec);
642 velecsum = _mm256_add_ps(velecsum,velec);
646 fscal = _mm256_and_ps(fscal,cutoff_mask);
648 fscal = _mm256_andnot_ps(dummy_mask,fscal);
650 /* Calculate temporary vectorial force */
651 tx = _mm256_mul_ps(fscal,dx10);
652 ty = _mm256_mul_ps(fscal,dy10);
653 tz = _mm256_mul_ps(fscal,dz10);
655 /* Update vectorial force */
656 fix1 = _mm256_add_ps(fix1,tx);
657 fiy1 = _mm256_add_ps(fiy1,ty);
658 fiz1 = _mm256_add_ps(fiz1,tz);
660 fjx0 = _mm256_add_ps(fjx0,tx);
661 fjy0 = _mm256_add_ps(fjy0,ty);
662 fjz0 = _mm256_add_ps(fjz0,tz);
666 /**************************
667 * CALCULATE INTERACTIONS *
668 **************************/
670 if (gmx_mm256_any_lt(rsq20,rcutoff2))
673 r20 = _mm256_mul_ps(rsq20,rinv20);
674 r20 = _mm256_andnot_ps(dummy_mask,r20);
676 /* Compute parameters for interactions between i and j atoms */
677 qq20 = _mm256_mul_ps(iq2,jq0);
679 /* EWALD ELECTROSTATICS */
681 /* Analytical PME correction */
682 zeta2 = _mm256_mul_ps(beta2,rsq20);
683 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
684 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
685 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
686 felec = _mm256_mul_ps(qq20,felec);
687 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
688 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
689 velec = _mm256_sub_ps(_mm256_sub_ps(rinv20,sh_ewald),pmecorrV);
690 velec = _mm256_mul_ps(qq20,velec);
692 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
694 /* Update potential sum for this i atom from the interaction with this j atom. */
695 velec = _mm256_and_ps(velec,cutoff_mask);
696 velec = _mm256_andnot_ps(dummy_mask,velec);
697 velecsum = _mm256_add_ps(velecsum,velec);
701 fscal = _mm256_and_ps(fscal,cutoff_mask);
703 fscal = _mm256_andnot_ps(dummy_mask,fscal);
705 /* Calculate temporary vectorial force */
706 tx = _mm256_mul_ps(fscal,dx20);
707 ty = _mm256_mul_ps(fscal,dy20);
708 tz = _mm256_mul_ps(fscal,dz20);
710 /* Update vectorial force */
711 fix2 = _mm256_add_ps(fix2,tx);
712 fiy2 = _mm256_add_ps(fiy2,ty);
713 fiz2 = _mm256_add_ps(fiz2,tz);
715 fjx0 = _mm256_add_ps(fjx0,tx);
716 fjy0 = _mm256_add_ps(fjy0,ty);
717 fjz0 = _mm256_add_ps(fjz0,tz);
721 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
722 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
723 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
724 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
725 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
726 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
727 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
728 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
730 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
732 /* Inner loop uses 351 flops */
735 /* End of innermost loop */
737 gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
738 f+i_coord_offset,fshift+i_shift_offset);
741 /* Update potential energies */
742 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
743 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
745 /* Increment number of inner iterations */
746 inneriter += j_index_end - j_index_start;
748 /* Outer loop uses 20 flops */
751 /* Increment number of outer iterations */
754 /* Update outer/inner flops */
756 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*351);
759 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_F_avx_256_single
760 * Electrostatics interaction: Ewald
761 * VdW interaction: LennardJones
762 * Geometry: Water3-Particle
763 * Calculate force/pot: Force
766 nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_F_avx_256_single
767 (t_nblist * gmx_restrict nlist,
768 rvec * gmx_restrict xx,
769 rvec * gmx_restrict ff,
770 t_forcerec * gmx_restrict fr,
771 t_mdatoms * gmx_restrict mdatoms,
772 nb_kernel_data_t * gmx_restrict kernel_data,
773 t_nrnb * gmx_restrict nrnb)
775 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
776 * just 0 for non-waters.
777 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
778 * jnr indices corresponding to data put in the four positions in the SIMD register.
780 int i_shift_offset,i_coord_offset,outeriter,inneriter;
781 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
782 int jnrA,jnrB,jnrC,jnrD;
783 int jnrE,jnrF,jnrG,jnrH;
784 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
785 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
786 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
787 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
788 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
790 real *shiftvec,*fshift,*x,*f;
791 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
793 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
794 real * vdwioffsetptr0;
795 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
796 real * vdwioffsetptr1;
797 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
798 real * vdwioffsetptr2;
799 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
800 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
801 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
802 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
803 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
804 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
805 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
808 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
811 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
812 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
814 __m128i ewitab_lo,ewitab_hi;
815 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
816 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
818 __m256 dummy_mask,cutoff_mask;
819 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
820 __m256 one = _mm256_set1_ps(1.0);
821 __m256 two = _mm256_set1_ps(2.0);
827 jindex = nlist->jindex;
829 shiftidx = nlist->shift;
831 shiftvec = fr->shift_vec[0];
832 fshift = fr->fshift[0];
833 facel = _mm256_set1_ps(fr->epsfac);
834 charge = mdatoms->chargeA;
835 nvdwtype = fr->ntype;
837 vdwtype = mdatoms->typeA;
839 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
840 beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
841 beta2 = _mm256_mul_ps(beta,beta);
842 beta3 = _mm256_mul_ps(beta,beta2);
844 ewtab = fr->ic->tabq_coul_F;
845 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
846 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
848 /* Setup water-specific parameters */
849 inr = nlist->iinr[0];
850 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
851 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
852 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
853 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
855 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
856 rcutoff_scalar = fr->rcoulomb;
857 rcutoff = _mm256_set1_ps(rcutoff_scalar);
858 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
860 sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
861 rvdw = _mm256_set1_ps(fr->rvdw);
863 /* Avoid stupid compiler warnings */
864 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
877 for(iidx=0;iidx<4*DIM;iidx++)
882 /* Start outer loop over neighborlists */
883 for(iidx=0; iidx<nri; iidx++)
885 /* Load shift vector for this list */
886 i_shift_offset = DIM*shiftidx[iidx];
888 /* Load limits for loop over neighbors */
889 j_index_start = jindex[iidx];
890 j_index_end = jindex[iidx+1];
892 /* Get outer coordinate index */
894 i_coord_offset = DIM*inr;
896 /* Load i particle coords and add shift vector */
897 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
898 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
900 fix0 = _mm256_setzero_ps();
901 fiy0 = _mm256_setzero_ps();
902 fiz0 = _mm256_setzero_ps();
903 fix1 = _mm256_setzero_ps();
904 fiy1 = _mm256_setzero_ps();
905 fiz1 = _mm256_setzero_ps();
906 fix2 = _mm256_setzero_ps();
907 fiy2 = _mm256_setzero_ps();
908 fiz2 = _mm256_setzero_ps();
910 /* Start inner kernel loop */
911 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
914 /* Get j neighbor index, and coordinate index */
923 j_coord_offsetA = DIM*jnrA;
924 j_coord_offsetB = DIM*jnrB;
925 j_coord_offsetC = DIM*jnrC;
926 j_coord_offsetD = DIM*jnrD;
927 j_coord_offsetE = DIM*jnrE;
928 j_coord_offsetF = DIM*jnrF;
929 j_coord_offsetG = DIM*jnrG;
930 j_coord_offsetH = DIM*jnrH;
932 /* load j atom coordinates */
933 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
934 x+j_coord_offsetC,x+j_coord_offsetD,
935 x+j_coord_offsetE,x+j_coord_offsetF,
936 x+j_coord_offsetG,x+j_coord_offsetH,
939 /* Calculate displacement vector */
940 dx00 = _mm256_sub_ps(ix0,jx0);
941 dy00 = _mm256_sub_ps(iy0,jy0);
942 dz00 = _mm256_sub_ps(iz0,jz0);
943 dx10 = _mm256_sub_ps(ix1,jx0);
944 dy10 = _mm256_sub_ps(iy1,jy0);
945 dz10 = _mm256_sub_ps(iz1,jz0);
946 dx20 = _mm256_sub_ps(ix2,jx0);
947 dy20 = _mm256_sub_ps(iy2,jy0);
948 dz20 = _mm256_sub_ps(iz2,jz0);
950 /* Calculate squared distance and things based on it */
951 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
952 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
953 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
955 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
956 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
957 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
959 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
960 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
961 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
963 /* Load parameters for j particles */
964 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
965 charge+jnrC+0,charge+jnrD+0,
966 charge+jnrE+0,charge+jnrF+0,
967 charge+jnrG+0,charge+jnrH+0);
968 vdwjidx0A = 2*vdwtype[jnrA+0];
969 vdwjidx0B = 2*vdwtype[jnrB+0];
970 vdwjidx0C = 2*vdwtype[jnrC+0];
971 vdwjidx0D = 2*vdwtype[jnrD+0];
972 vdwjidx0E = 2*vdwtype[jnrE+0];
973 vdwjidx0F = 2*vdwtype[jnrF+0];
974 vdwjidx0G = 2*vdwtype[jnrG+0];
975 vdwjidx0H = 2*vdwtype[jnrH+0];
977 fjx0 = _mm256_setzero_ps();
978 fjy0 = _mm256_setzero_ps();
979 fjz0 = _mm256_setzero_ps();
981 /**************************
982 * CALCULATE INTERACTIONS *
983 **************************/
985 if (gmx_mm256_any_lt(rsq00,rcutoff2))
988 r00 = _mm256_mul_ps(rsq00,rinv00);
990 /* Compute parameters for interactions between i and j atoms */
991 qq00 = _mm256_mul_ps(iq0,jq0);
992 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
993 vdwioffsetptr0+vdwjidx0B,
994 vdwioffsetptr0+vdwjidx0C,
995 vdwioffsetptr0+vdwjidx0D,
996 vdwioffsetptr0+vdwjidx0E,
997 vdwioffsetptr0+vdwjidx0F,
998 vdwioffsetptr0+vdwjidx0G,
999 vdwioffsetptr0+vdwjidx0H,
1002 /* EWALD ELECTROSTATICS */
1004 /* Analytical PME correction */
1005 zeta2 = _mm256_mul_ps(beta2,rsq00);
1006 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
1007 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1008 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1009 felec = _mm256_mul_ps(qq00,felec);
1011 /* LENNARD-JONES DISPERSION/REPULSION */
1013 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1014 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
1016 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
1018 fscal = _mm256_add_ps(felec,fvdw);
1020 fscal = _mm256_and_ps(fscal,cutoff_mask);
1022 /* Calculate temporary vectorial force */
1023 tx = _mm256_mul_ps(fscal,dx00);
1024 ty = _mm256_mul_ps(fscal,dy00);
1025 tz = _mm256_mul_ps(fscal,dz00);
1027 /* Update vectorial force */
1028 fix0 = _mm256_add_ps(fix0,tx);
1029 fiy0 = _mm256_add_ps(fiy0,ty);
1030 fiz0 = _mm256_add_ps(fiz0,tz);
1032 fjx0 = _mm256_add_ps(fjx0,tx);
1033 fjy0 = _mm256_add_ps(fjy0,ty);
1034 fjz0 = _mm256_add_ps(fjz0,tz);
1038 /**************************
1039 * CALCULATE INTERACTIONS *
1040 **************************/
1042 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1045 r10 = _mm256_mul_ps(rsq10,rinv10);
1047 /* Compute parameters for interactions between i and j atoms */
1048 qq10 = _mm256_mul_ps(iq1,jq0);
1050 /* EWALD ELECTROSTATICS */
1052 /* Analytical PME correction */
1053 zeta2 = _mm256_mul_ps(beta2,rsq10);
1054 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
1055 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1056 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1057 felec = _mm256_mul_ps(qq10,felec);
1059 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
1063 fscal = _mm256_and_ps(fscal,cutoff_mask);
1065 /* Calculate temporary vectorial force */
1066 tx = _mm256_mul_ps(fscal,dx10);
1067 ty = _mm256_mul_ps(fscal,dy10);
1068 tz = _mm256_mul_ps(fscal,dz10);
1070 /* Update vectorial force */
1071 fix1 = _mm256_add_ps(fix1,tx);
1072 fiy1 = _mm256_add_ps(fiy1,ty);
1073 fiz1 = _mm256_add_ps(fiz1,tz);
1075 fjx0 = _mm256_add_ps(fjx0,tx);
1076 fjy0 = _mm256_add_ps(fjy0,ty);
1077 fjz0 = _mm256_add_ps(fjz0,tz);
1081 /**************************
1082 * CALCULATE INTERACTIONS *
1083 **************************/
1085 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1088 r20 = _mm256_mul_ps(rsq20,rinv20);
1090 /* Compute parameters for interactions between i and j atoms */
1091 qq20 = _mm256_mul_ps(iq2,jq0);
1093 /* EWALD ELECTROSTATICS */
1095 /* Analytical PME correction */
1096 zeta2 = _mm256_mul_ps(beta2,rsq20);
1097 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
1098 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1099 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1100 felec = _mm256_mul_ps(qq20,felec);
1102 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
1106 fscal = _mm256_and_ps(fscal,cutoff_mask);
1108 /* Calculate temporary vectorial force */
1109 tx = _mm256_mul_ps(fscal,dx20);
1110 ty = _mm256_mul_ps(fscal,dy20);
1111 tz = _mm256_mul_ps(fscal,dz20);
1113 /* Update vectorial force */
1114 fix2 = _mm256_add_ps(fix2,tx);
1115 fiy2 = _mm256_add_ps(fiy2,ty);
1116 fiz2 = _mm256_add_ps(fiz2,tz);
1118 fjx0 = _mm256_add_ps(fjx0,tx);
1119 fjy0 = _mm256_add_ps(fjy0,ty);
1120 fjz0 = _mm256_add_ps(fjz0,tz);
1124 fjptrA = f+j_coord_offsetA;
1125 fjptrB = f+j_coord_offsetB;
1126 fjptrC = f+j_coord_offsetC;
1127 fjptrD = f+j_coord_offsetD;
1128 fjptrE = f+j_coord_offsetE;
1129 fjptrF = f+j_coord_offsetF;
1130 fjptrG = f+j_coord_offsetG;
1131 fjptrH = f+j_coord_offsetH;
1133 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1135 /* Inner loop uses 187 flops */
1138 if(jidx<j_index_end)
1141 /* Get j neighbor index, and coordinate index */
1142 jnrlistA = jjnr[jidx];
1143 jnrlistB = jjnr[jidx+1];
1144 jnrlistC = jjnr[jidx+2];
1145 jnrlistD = jjnr[jidx+3];
1146 jnrlistE = jjnr[jidx+4];
1147 jnrlistF = jjnr[jidx+5];
1148 jnrlistG = jjnr[jidx+6];
1149 jnrlistH = jjnr[jidx+7];
1150 /* Sign of each element will be negative for non-real atoms.
1151 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1152 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1154 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1155 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1157 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1158 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1159 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1160 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1161 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
1162 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
1163 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
1164 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
1165 j_coord_offsetA = DIM*jnrA;
1166 j_coord_offsetB = DIM*jnrB;
1167 j_coord_offsetC = DIM*jnrC;
1168 j_coord_offsetD = DIM*jnrD;
1169 j_coord_offsetE = DIM*jnrE;
1170 j_coord_offsetF = DIM*jnrF;
1171 j_coord_offsetG = DIM*jnrG;
1172 j_coord_offsetH = DIM*jnrH;
1174 /* load j atom coordinates */
1175 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1176 x+j_coord_offsetC,x+j_coord_offsetD,
1177 x+j_coord_offsetE,x+j_coord_offsetF,
1178 x+j_coord_offsetG,x+j_coord_offsetH,
1181 /* Calculate displacement vector */
1182 dx00 = _mm256_sub_ps(ix0,jx0);
1183 dy00 = _mm256_sub_ps(iy0,jy0);
1184 dz00 = _mm256_sub_ps(iz0,jz0);
1185 dx10 = _mm256_sub_ps(ix1,jx0);
1186 dy10 = _mm256_sub_ps(iy1,jy0);
1187 dz10 = _mm256_sub_ps(iz1,jz0);
1188 dx20 = _mm256_sub_ps(ix2,jx0);
1189 dy20 = _mm256_sub_ps(iy2,jy0);
1190 dz20 = _mm256_sub_ps(iz2,jz0);
1192 /* Calculate squared distance and things based on it */
1193 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1194 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1195 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1197 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
1198 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
1199 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
1201 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
1202 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
1203 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
1205 /* Load parameters for j particles */
1206 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1207 charge+jnrC+0,charge+jnrD+0,
1208 charge+jnrE+0,charge+jnrF+0,
1209 charge+jnrG+0,charge+jnrH+0);
1210 vdwjidx0A = 2*vdwtype[jnrA+0];
1211 vdwjidx0B = 2*vdwtype[jnrB+0];
1212 vdwjidx0C = 2*vdwtype[jnrC+0];
1213 vdwjidx0D = 2*vdwtype[jnrD+0];
1214 vdwjidx0E = 2*vdwtype[jnrE+0];
1215 vdwjidx0F = 2*vdwtype[jnrF+0];
1216 vdwjidx0G = 2*vdwtype[jnrG+0];
1217 vdwjidx0H = 2*vdwtype[jnrH+0];
1219 fjx0 = _mm256_setzero_ps();
1220 fjy0 = _mm256_setzero_ps();
1221 fjz0 = _mm256_setzero_ps();
1223 /**************************
1224 * CALCULATE INTERACTIONS *
1225 **************************/
1227 if (gmx_mm256_any_lt(rsq00,rcutoff2))
1230 r00 = _mm256_mul_ps(rsq00,rinv00);
1231 r00 = _mm256_andnot_ps(dummy_mask,r00);
1233 /* Compute parameters for interactions between i and j atoms */
1234 qq00 = _mm256_mul_ps(iq0,jq0);
1235 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1236 vdwioffsetptr0+vdwjidx0B,
1237 vdwioffsetptr0+vdwjidx0C,
1238 vdwioffsetptr0+vdwjidx0D,
1239 vdwioffsetptr0+vdwjidx0E,
1240 vdwioffsetptr0+vdwjidx0F,
1241 vdwioffsetptr0+vdwjidx0G,
1242 vdwioffsetptr0+vdwjidx0H,
1245 /* EWALD ELECTROSTATICS */
1247 /* Analytical PME correction */
1248 zeta2 = _mm256_mul_ps(beta2,rsq00);
1249 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
1250 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1251 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1252 felec = _mm256_mul_ps(qq00,felec);
1254 /* LENNARD-JONES DISPERSION/REPULSION */
1256 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1257 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
1259 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
1261 fscal = _mm256_add_ps(felec,fvdw);
1263 fscal = _mm256_and_ps(fscal,cutoff_mask);
1265 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1267 /* Calculate temporary vectorial force */
1268 tx = _mm256_mul_ps(fscal,dx00);
1269 ty = _mm256_mul_ps(fscal,dy00);
1270 tz = _mm256_mul_ps(fscal,dz00);
1272 /* Update vectorial force */
1273 fix0 = _mm256_add_ps(fix0,tx);
1274 fiy0 = _mm256_add_ps(fiy0,ty);
1275 fiz0 = _mm256_add_ps(fiz0,tz);
1277 fjx0 = _mm256_add_ps(fjx0,tx);
1278 fjy0 = _mm256_add_ps(fjy0,ty);
1279 fjz0 = _mm256_add_ps(fjz0,tz);
1283 /**************************
1284 * CALCULATE INTERACTIONS *
1285 **************************/
1287 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1290 r10 = _mm256_mul_ps(rsq10,rinv10);
1291 r10 = _mm256_andnot_ps(dummy_mask,r10);
1293 /* Compute parameters for interactions between i and j atoms */
1294 qq10 = _mm256_mul_ps(iq1,jq0);
1296 /* EWALD ELECTROSTATICS */
1298 /* Analytical PME correction */
1299 zeta2 = _mm256_mul_ps(beta2,rsq10);
1300 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
1301 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1302 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1303 felec = _mm256_mul_ps(qq10,felec);
1305 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
1309 fscal = _mm256_and_ps(fscal,cutoff_mask);
1311 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1313 /* Calculate temporary vectorial force */
1314 tx = _mm256_mul_ps(fscal,dx10);
1315 ty = _mm256_mul_ps(fscal,dy10);
1316 tz = _mm256_mul_ps(fscal,dz10);
1318 /* Update vectorial force */
1319 fix1 = _mm256_add_ps(fix1,tx);
1320 fiy1 = _mm256_add_ps(fiy1,ty);
1321 fiz1 = _mm256_add_ps(fiz1,tz);
1323 fjx0 = _mm256_add_ps(fjx0,tx);
1324 fjy0 = _mm256_add_ps(fjy0,ty);
1325 fjz0 = _mm256_add_ps(fjz0,tz);
1329 /**************************
1330 * CALCULATE INTERACTIONS *
1331 **************************/
1333 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1336 r20 = _mm256_mul_ps(rsq20,rinv20);
1337 r20 = _mm256_andnot_ps(dummy_mask,r20);
1339 /* Compute parameters for interactions between i and j atoms */
1340 qq20 = _mm256_mul_ps(iq2,jq0);
1342 /* EWALD ELECTROSTATICS */
1344 /* Analytical PME correction */
1345 zeta2 = _mm256_mul_ps(beta2,rsq20);
1346 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
1347 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1348 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1349 felec = _mm256_mul_ps(qq20,felec);
1351 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
1355 fscal = _mm256_and_ps(fscal,cutoff_mask);
1357 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1359 /* Calculate temporary vectorial force */
1360 tx = _mm256_mul_ps(fscal,dx20);
1361 ty = _mm256_mul_ps(fscal,dy20);
1362 tz = _mm256_mul_ps(fscal,dz20);
1364 /* Update vectorial force */
1365 fix2 = _mm256_add_ps(fix2,tx);
1366 fiy2 = _mm256_add_ps(fiy2,ty);
1367 fiz2 = _mm256_add_ps(fiz2,tz);
1369 fjx0 = _mm256_add_ps(fjx0,tx);
1370 fjy0 = _mm256_add_ps(fjy0,ty);
1371 fjz0 = _mm256_add_ps(fjz0,tz);
1375 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1376 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1377 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1378 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1379 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1380 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1381 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1382 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1384 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1386 /* Inner loop uses 190 flops */
1389 /* End of innermost loop */
1391 gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1392 f+i_coord_offset,fshift+i_shift_offset);
1394 /* Increment number of inner iterations */
1395 inneriter += j_index_end - j_index_start;
1397 /* Outer loop uses 18 flops */
1400 /* Increment number of outer iterations */
1403 /* Update outer/inner flops */
1405 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*190);