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_ElecRFCut_VdwLJSh_GeomW4P1_VF_avx_256_single
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: LennardJones
40 * Geometry: Water4-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRFCut_VdwLJSh_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);
94 __m256 dummy_mask,cutoff_mask;
95 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
96 __m256 one = _mm256_set1_ps(1.0);
97 __m256 two = _mm256_set1_ps(2.0);
103 jindex = nlist->jindex;
105 shiftidx = nlist->shift;
107 shiftvec = fr->shift_vec[0];
108 fshift = fr->fshift[0];
109 facel = _mm256_set1_ps(fr->epsfac);
110 charge = mdatoms->chargeA;
111 krf = _mm256_set1_ps(fr->ic->k_rf);
112 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
113 crf = _mm256_set1_ps(fr->ic->c_rf);
114 nvdwtype = fr->ntype;
116 vdwtype = mdatoms->typeA;
118 /* Setup water-specific parameters */
119 inr = nlist->iinr[0];
120 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
121 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
122 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
123 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
125 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
126 rcutoff_scalar = fr->rcoulomb;
127 rcutoff = _mm256_set1_ps(rcutoff_scalar);
128 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
130 sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
131 rvdw = _mm256_set1_ps(fr->rvdw);
133 /* Avoid stupid compiler warnings */
134 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
147 for(iidx=0;iidx<4*DIM;iidx++)
152 /* Start outer loop over neighborlists */
153 for(iidx=0; iidx<nri; iidx++)
155 /* Load shift vector for this list */
156 i_shift_offset = DIM*shiftidx[iidx];
158 /* Load limits for loop over neighbors */
159 j_index_start = jindex[iidx];
160 j_index_end = jindex[iidx+1];
162 /* Get outer coordinate index */
164 i_coord_offset = DIM*inr;
166 /* Load i particle coords and add shift vector */
167 gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
168 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
170 fix0 = _mm256_setzero_ps();
171 fiy0 = _mm256_setzero_ps();
172 fiz0 = _mm256_setzero_ps();
173 fix1 = _mm256_setzero_ps();
174 fiy1 = _mm256_setzero_ps();
175 fiz1 = _mm256_setzero_ps();
176 fix2 = _mm256_setzero_ps();
177 fiy2 = _mm256_setzero_ps();
178 fiz2 = _mm256_setzero_ps();
179 fix3 = _mm256_setzero_ps();
180 fiy3 = _mm256_setzero_ps();
181 fiz3 = _mm256_setzero_ps();
183 /* Reset potential sums */
184 velecsum = _mm256_setzero_ps();
185 vvdwsum = _mm256_setzero_ps();
187 /* Start inner kernel loop */
188 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
191 /* Get j neighbor index, and coordinate index */
200 j_coord_offsetA = DIM*jnrA;
201 j_coord_offsetB = DIM*jnrB;
202 j_coord_offsetC = DIM*jnrC;
203 j_coord_offsetD = DIM*jnrD;
204 j_coord_offsetE = DIM*jnrE;
205 j_coord_offsetF = DIM*jnrF;
206 j_coord_offsetG = DIM*jnrG;
207 j_coord_offsetH = DIM*jnrH;
209 /* load j atom coordinates */
210 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
211 x+j_coord_offsetC,x+j_coord_offsetD,
212 x+j_coord_offsetE,x+j_coord_offsetF,
213 x+j_coord_offsetG,x+j_coord_offsetH,
216 /* Calculate displacement vector */
217 dx00 = _mm256_sub_ps(ix0,jx0);
218 dy00 = _mm256_sub_ps(iy0,jy0);
219 dz00 = _mm256_sub_ps(iz0,jz0);
220 dx10 = _mm256_sub_ps(ix1,jx0);
221 dy10 = _mm256_sub_ps(iy1,jy0);
222 dz10 = _mm256_sub_ps(iz1,jz0);
223 dx20 = _mm256_sub_ps(ix2,jx0);
224 dy20 = _mm256_sub_ps(iy2,jy0);
225 dz20 = _mm256_sub_ps(iz2,jz0);
226 dx30 = _mm256_sub_ps(ix3,jx0);
227 dy30 = _mm256_sub_ps(iy3,jy0);
228 dz30 = _mm256_sub_ps(iz3,jz0);
230 /* Calculate squared distance and things based on it */
231 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
232 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
233 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
234 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
236 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
237 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
238 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
240 rinvsq00 = gmx_mm256_inv_ps(rsq00);
241 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
242 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
243 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
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 /* 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( _mm256_sub_ps(vvdw12 , _mm256_mul_ps(c12_00,_mm256_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
287 _mm256_mul_ps( _mm256_sub_ps(vvdw6,_mm256_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
288 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
290 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
292 /* Update potential sum for this i atom from the interaction with this j atom. */
293 vvdw = _mm256_and_ps(vvdw,cutoff_mask);
294 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
298 fscal = _mm256_and_ps(fscal,cutoff_mask);
300 /* Calculate temporary vectorial force */
301 tx = _mm256_mul_ps(fscal,dx00);
302 ty = _mm256_mul_ps(fscal,dy00);
303 tz = _mm256_mul_ps(fscal,dz00);
305 /* Update vectorial force */
306 fix0 = _mm256_add_ps(fix0,tx);
307 fiy0 = _mm256_add_ps(fiy0,ty);
308 fiz0 = _mm256_add_ps(fiz0,tz);
310 fjx0 = _mm256_add_ps(fjx0,tx);
311 fjy0 = _mm256_add_ps(fjy0,ty);
312 fjz0 = _mm256_add_ps(fjz0,tz);
316 /**************************
317 * CALCULATE INTERACTIONS *
318 **************************/
320 if (gmx_mm256_any_lt(rsq10,rcutoff2))
323 /* Compute parameters for interactions between i and j atoms */
324 qq10 = _mm256_mul_ps(iq1,jq0);
326 /* REACTION-FIELD ELECTROSTATICS */
327 velec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
328 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
330 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
332 /* Update potential sum for this i atom from the interaction with this j atom. */
333 velec = _mm256_and_ps(velec,cutoff_mask);
334 velecsum = _mm256_add_ps(velecsum,velec);
338 fscal = _mm256_and_ps(fscal,cutoff_mask);
340 /* Calculate temporary vectorial force */
341 tx = _mm256_mul_ps(fscal,dx10);
342 ty = _mm256_mul_ps(fscal,dy10);
343 tz = _mm256_mul_ps(fscal,dz10);
345 /* Update vectorial force */
346 fix1 = _mm256_add_ps(fix1,tx);
347 fiy1 = _mm256_add_ps(fiy1,ty);
348 fiz1 = _mm256_add_ps(fiz1,tz);
350 fjx0 = _mm256_add_ps(fjx0,tx);
351 fjy0 = _mm256_add_ps(fjy0,ty);
352 fjz0 = _mm256_add_ps(fjz0,tz);
356 /**************************
357 * CALCULATE INTERACTIONS *
358 **************************/
360 if (gmx_mm256_any_lt(rsq20,rcutoff2))
363 /* Compute parameters for interactions between i and j atoms */
364 qq20 = _mm256_mul_ps(iq2,jq0);
366 /* REACTION-FIELD ELECTROSTATICS */
367 velec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
368 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
370 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
372 /* Update potential sum for this i atom from the interaction with this j atom. */
373 velec = _mm256_and_ps(velec,cutoff_mask);
374 velecsum = _mm256_add_ps(velecsum,velec);
378 fscal = _mm256_and_ps(fscal,cutoff_mask);
380 /* Calculate temporary vectorial force */
381 tx = _mm256_mul_ps(fscal,dx20);
382 ty = _mm256_mul_ps(fscal,dy20);
383 tz = _mm256_mul_ps(fscal,dz20);
385 /* Update vectorial force */
386 fix2 = _mm256_add_ps(fix2,tx);
387 fiy2 = _mm256_add_ps(fiy2,ty);
388 fiz2 = _mm256_add_ps(fiz2,tz);
390 fjx0 = _mm256_add_ps(fjx0,tx);
391 fjy0 = _mm256_add_ps(fjy0,ty);
392 fjz0 = _mm256_add_ps(fjz0,tz);
396 /**************************
397 * CALCULATE INTERACTIONS *
398 **************************/
400 if (gmx_mm256_any_lt(rsq30,rcutoff2))
403 /* Compute parameters for interactions between i and j atoms */
404 qq30 = _mm256_mul_ps(iq3,jq0);
406 /* REACTION-FIELD ELECTROSTATICS */
407 velec = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_add_ps(rinv30,_mm256_mul_ps(krf,rsq30)),crf));
408 felec = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_mul_ps(rinv30,rinvsq30),krf2));
410 cutoff_mask = _mm256_cmp_ps(rsq30,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,dx30);
422 ty = _mm256_mul_ps(fscal,dy30);
423 tz = _mm256_mul_ps(fscal,dz30);
425 /* Update vectorial force */
426 fix3 = _mm256_add_ps(fix3,tx);
427 fiy3 = _mm256_add_ps(fiy3,ty);
428 fiz3 = _mm256_add_ps(fiz3,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 152 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);
503 dx30 = _mm256_sub_ps(ix3,jx0);
504 dy30 = _mm256_sub_ps(iy3,jy0);
505 dz30 = _mm256_sub_ps(iz3,jz0);
507 /* Calculate squared distance and things based on it */
508 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
509 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
510 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
511 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
513 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
514 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
515 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
517 rinvsq00 = gmx_mm256_inv_ps(rsq00);
518 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
519 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
520 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
522 /* Load parameters for j particles */
523 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
524 charge+jnrC+0,charge+jnrD+0,
525 charge+jnrE+0,charge+jnrF+0,
526 charge+jnrG+0,charge+jnrH+0);
527 vdwjidx0A = 2*vdwtype[jnrA+0];
528 vdwjidx0B = 2*vdwtype[jnrB+0];
529 vdwjidx0C = 2*vdwtype[jnrC+0];
530 vdwjidx0D = 2*vdwtype[jnrD+0];
531 vdwjidx0E = 2*vdwtype[jnrE+0];
532 vdwjidx0F = 2*vdwtype[jnrF+0];
533 vdwjidx0G = 2*vdwtype[jnrG+0];
534 vdwjidx0H = 2*vdwtype[jnrH+0];
536 fjx0 = _mm256_setzero_ps();
537 fjy0 = _mm256_setzero_ps();
538 fjz0 = _mm256_setzero_ps();
540 /**************************
541 * CALCULATE INTERACTIONS *
542 **************************/
544 if (gmx_mm256_any_lt(rsq00,rcutoff2))
547 /* Compute parameters for interactions between i and j atoms */
548 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
549 vdwioffsetptr0+vdwjidx0B,
550 vdwioffsetptr0+vdwjidx0C,
551 vdwioffsetptr0+vdwjidx0D,
552 vdwioffsetptr0+vdwjidx0E,
553 vdwioffsetptr0+vdwjidx0F,
554 vdwioffsetptr0+vdwjidx0G,
555 vdwioffsetptr0+vdwjidx0H,
558 /* LENNARD-JONES DISPERSION/REPULSION */
560 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
561 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
562 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
563 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) ,
564 _mm256_mul_ps( _mm256_sub_ps(vvdw6,_mm256_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
565 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
567 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
569 /* Update potential sum for this i atom from the interaction with this j atom. */
570 vvdw = _mm256_and_ps(vvdw,cutoff_mask);
571 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
572 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
576 fscal = _mm256_and_ps(fscal,cutoff_mask);
578 fscal = _mm256_andnot_ps(dummy_mask,fscal);
580 /* Calculate temporary vectorial force */
581 tx = _mm256_mul_ps(fscal,dx00);
582 ty = _mm256_mul_ps(fscal,dy00);
583 tz = _mm256_mul_ps(fscal,dz00);
585 /* Update vectorial force */
586 fix0 = _mm256_add_ps(fix0,tx);
587 fiy0 = _mm256_add_ps(fiy0,ty);
588 fiz0 = _mm256_add_ps(fiz0,tz);
590 fjx0 = _mm256_add_ps(fjx0,tx);
591 fjy0 = _mm256_add_ps(fjy0,ty);
592 fjz0 = _mm256_add_ps(fjz0,tz);
596 /**************************
597 * CALCULATE INTERACTIONS *
598 **************************/
600 if (gmx_mm256_any_lt(rsq10,rcutoff2))
603 /* Compute parameters for interactions between i and j atoms */
604 qq10 = _mm256_mul_ps(iq1,jq0);
606 /* REACTION-FIELD ELECTROSTATICS */
607 velec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
608 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
610 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
612 /* Update potential sum for this i atom from the interaction with this j atom. */
613 velec = _mm256_and_ps(velec,cutoff_mask);
614 velec = _mm256_andnot_ps(dummy_mask,velec);
615 velecsum = _mm256_add_ps(velecsum,velec);
619 fscal = _mm256_and_ps(fscal,cutoff_mask);
621 fscal = _mm256_andnot_ps(dummy_mask,fscal);
623 /* Calculate temporary vectorial force */
624 tx = _mm256_mul_ps(fscal,dx10);
625 ty = _mm256_mul_ps(fscal,dy10);
626 tz = _mm256_mul_ps(fscal,dz10);
628 /* Update vectorial force */
629 fix1 = _mm256_add_ps(fix1,tx);
630 fiy1 = _mm256_add_ps(fiy1,ty);
631 fiz1 = _mm256_add_ps(fiz1,tz);
633 fjx0 = _mm256_add_ps(fjx0,tx);
634 fjy0 = _mm256_add_ps(fjy0,ty);
635 fjz0 = _mm256_add_ps(fjz0,tz);
639 /**************************
640 * CALCULATE INTERACTIONS *
641 **************************/
643 if (gmx_mm256_any_lt(rsq20,rcutoff2))
646 /* Compute parameters for interactions between i and j atoms */
647 qq20 = _mm256_mul_ps(iq2,jq0);
649 /* REACTION-FIELD ELECTROSTATICS */
650 velec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
651 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
653 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
655 /* Update potential sum for this i atom from the interaction with this j atom. */
656 velec = _mm256_and_ps(velec,cutoff_mask);
657 velec = _mm256_andnot_ps(dummy_mask,velec);
658 velecsum = _mm256_add_ps(velecsum,velec);
662 fscal = _mm256_and_ps(fscal,cutoff_mask);
664 fscal = _mm256_andnot_ps(dummy_mask,fscal);
666 /* Calculate temporary vectorial force */
667 tx = _mm256_mul_ps(fscal,dx20);
668 ty = _mm256_mul_ps(fscal,dy20);
669 tz = _mm256_mul_ps(fscal,dz20);
671 /* Update vectorial force */
672 fix2 = _mm256_add_ps(fix2,tx);
673 fiy2 = _mm256_add_ps(fiy2,ty);
674 fiz2 = _mm256_add_ps(fiz2,tz);
676 fjx0 = _mm256_add_ps(fjx0,tx);
677 fjy0 = _mm256_add_ps(fjy0,ty);
678 fjz0 = _mm256_add_ps(fjz0,tz);
682 /**************************
683 * CALCULATE INTERACTIONS *
684 **************************/
686 if (gmx_mm256_any_lt(rsq30,rcutoff2))
689 /* Compute parameters for interactions between i and j atoms */
690 qq30 = _mm256_mul_ps(iq3,jq0);
692 /* REACTION-FIELD ELECTROSTATICS */
693 velec = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_add_ps(rinv30,_mm256_mul_ps(krf,rsq30)),crf));
694 felec = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_mul_ps(rinv30,rinvsq30),krf2));
696 cutoff_mask = _mm256_cmp_ps(rsq30,rcutoff2,_CMP_LT_OQ);
698 /* Update potential sum for this i atom from the interaction with this j atom. */
699 velec = _mm256_and_ps(velec,cutoff_mask);
700 velec = _mm256_andnot_ps(dummy_mask,velec);
701 velecsum = _mm256_add_ps(velecsum,velec);
705 fscal = _mm256_and_ps(fscal,cutoff_mask);
707 fscal = _mm256_andnot_ps(dummy_mask,fscal);
709 /* Calculate temporary vectorial force */
710 tx = _mm256_mul_ps(fscal,dx30);
711 ty = _mm256_mul_ps(fscal,dy30);
712 tz = _mm256_mul_ps(fscal,dz30);
714 /* Update vectorial force */
715 fix3 = _mm256_add_ps(fix3,tx);
716 fiy3 = _mm256_add_ps(fiy3,ty);
717 fiz3 = _mm256_add_ps(fiz3,tz);
719 fjx0 = _mm256_add_ps(fjx0,tx);
720 fjy0 = _mm256_add_ps(fjy0,ty);
721 fjz0 = _mm256_add_ps(fjz0,tz);
725 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
726 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
727 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
728 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
729 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
730 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
731 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
732 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
734 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
736 /* Inner loop uses 152 flops */
739 /* End of innermost loop */
741 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
742 f+i_coord_offset,fshift+i_shift_offset);
745 /* Update potential energies */
746 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
747 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
749 /* Increment number of inner iterations */
750 inneriter += j_index_end - j_index_start;
752 /* Outer loop uses 26 flops */
755 /* Increment number of outer iterations */
758 /* Update outer/inner flops */
760 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*152);
763 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_F_avx_256_single
764 * Electrostatics interaction: ReactionField
765 * VdW interaction: LennardJones
766 * Geometry: Water4-Particle
767 * Calculate force/pot: Force
770 nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_F_avx_256_single
771 (t_nblist * gmx_restrict nlist,
772 rvec * gmx_restrict xx,
773 rvec * gmx_restrict ff,
774 t_forcerec * gmx_restrict fr,
775 t_mdatoms * gmx_restrict mdatoms,
776 nb_kernel_data_t * gmx_restrict kernel_data,
777 t_nrnb * gmx_restrict nrnb)
779 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
780 * just 0 for non-waters.
781 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
782 * jnr indices corresponding to data put in the four positions in the SIMD register.
784 int i_shift_offset,i_coord_offset,outeriter,inneriter;
785 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
786 int jnrA,jnrB,jnrC,jnrD;
787 int jnrE,jnrF,jnrG,jnrH;
788 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
789 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
790 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
791 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
792 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
794 real *shiftvec,*fshift,*x,*f;
795 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
797 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
798 real * vdwioffsetptr0;
799 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
800 real * vdwioffsetptr1;
801 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
802 real * vdwioffsetptr2;
803 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
804 real * vdwioffsetptr3;
805 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
806 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
807 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
808 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
809 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
810 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
811 __m256 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
812 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
815 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
818 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
819 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
820 __m256 dummy_mask,cutoff_mask;
821 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
822 __m256 one = _mm256_set1_ps(1.0);
823 __m256 two = _mm256_set1_ps(2.0);
829 jindex = nlist->jindex;
831 shiftidx = nlist->shift;
833 shiftvec = fr->shift_vec[0];
834 fshift = fr->fshift[0];
835 facel = _mm256_set1_ps(fr->epsfac);
836 charge = mdatoms->chargeA;
837 krf = _mm256_set1_ps(fr->ic->k_rf);
838 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
839 crf = _mm256_set1_ps(fr->ic->c_rf);
840 nvdwtype = fr->ntype;
842 vdwtype = mdatoms->typeA;
844 /* Setup water-specific parameters */
845 inr = nlist->iinr[0];
846 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
847 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
848 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
849 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
851 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
852 rcutoff_scalar = fr->rcoulomb;
853 rcutoff = _mm256_set1_ps(rcutoff_scalar);
854 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
856 sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
857 rvdw = _mm256_set1_ps(fr->rvdw);
859 /* Avoid stupid compiler warnings */
860 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
873 for(iidx=0;iidx<4*DIM;iidx++)
878 /* Start outer loop over neighborlists */
879 for(iidx=0; iidx<nri; iidx++)
881 /* Load shift vector for this list */
882 i_shift_offset = DIM*shiftidx[iidx];
884 /* Load limits for loop over neighbors */
885 j_index_start = jindex[iidx];
886 j_index_end = jindex[iidx+1];
888 /* Get outer coordinate index */
890 i_coord_offset = DIM*inr;
892 /* Load i particle coords and add shift vector */
893 gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
894 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
896 fix0 = _mm256_setzero_ps();
897 fiy0 = _mm256_setzero_ps();
898 fiz0 = _mm256_setzero_ps();
899 fix1 = _mm256_setzero_ps();
900 fiy1 = _mm256_setzero_ps();
901 fiz1 = _mm256_setzero_ps();
902 fix2 = _mm256_setzero_ps();
903 fiy2 = _mm256_setzero_ps();
904 fiz2 = _mm256_setzero_ps();
905 fix3 = _mm256_setzero_ps();
906 fiy3 = _mm256_setzero_ps();
907 fiz3 = _mm256_setzero_ps();
909 /* Start inner kernel loop */
910 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
913 /* Get j neighbor index, and coordinate index */
922 j_coord_offsetA = DIM*jnrA;
923 j_coord_offsetB = DIM*jnrB;
924 j_coord_offsetC = DIM*jnrC;
925 j_coord_offsetD = DIM*jnrD;
926 j_coord_offsetE = DIM*jnrE;
927 j_coord_offsetF = DIM*jnrF;
928 j_coord_offsetG = DIM*jnrG;
929 j_coord_offsetH = DIM*jnrH;
931 /* load j atom coordinates */
932 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
933 x+j_coord_offsetC,x+j_coord_offsetD,
934 x+j_coord_offsetE,x+j_coord_offsetF,
935 x+j_coord_offsetG,x+j_coord_offsetH,
938 /* Calculate displacement vector */
939 dx00 = _mm256_sub_ps(ix0,jx0);
940 dy00 = _mm256_sub_ps(iy0,jy0);
941 dz00 = _mm256_sub_ps(iz0,jz0);
942 dx10 = _mm256_sub_ps(ix1,jx0);
943 dy10 = _mm256_sub_ps(iy1,jy0);
944 dz10 = _mm256_sub_ps(iz1,jz0);
945 dx20 = _mm256_sub_ps(ix2,jx0);
946 dy20 = _mm256_sub_ps(iy2,jy0);
947 dz20 = _mm256_sub_ps(iz2,jz0);
948 dx30 = _mm256_sub_ps(ix3,jx0);
949 dy30 = _mm256_sub_ps(iy3,jy0);
950 dz30 = _mm256_sub_ps(iz3,jz0);
952 /* Calculate squared distance and things based on it */
953 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
954 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
955 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
956 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
958 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
959 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
960 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
962 rinvsq00 = gmx_mm256_inv_ps(rsq00);
963 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
964 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
965 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
967 /* Load parameters for j particles */
968 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
969 charge+jnrC+0,charge+jnrD+0,
970 charge+jnrE+0,charge+jnrF+0,
971 charge+jnrG+0,charge+jnrH+0);
972 vdwjidx0A = 2*vdwtype[jnrA+0];
973 vdwjidx0B = 2*vdwtype[jnrB+0];
974 vdwjidx0C = 2*vdwtype[jnrC+0];
975 vdwjidx0D = 2*vdwtype[jnrD+0];
976 vdwjidx0E = 2*vdwtype[jnrE+0];
977 vdwjidx0F = 2*vdwtype[jnrF+0];
978 vdwjidx0G = 2*vdwtype[jnrG+0];
979 vdwjidx0H = 2*vdwtype[jnrH+0];
981 fjx0 = _mm256_setzero_ps();
982 fjy0 = _mm256_setzero_ps();
983 fjz0 = _mm256_setzero_ps();
985 /**************************
986 * CALCULATE INTERACTIONS *
987 **************************/
989 if (gmx_mm256_any_lt(rsq00,rcutoff2))
992 /* Compute parameters for interactions between i and j atoms */
993 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
994 vdwioffsetptr0+vdwjidx0B,
995 vdwioffsetptr0+vdwjidx0C,
996 vdwioffsetptr0+vdwjidx0D,
997 vdwioffsetptr0+vdwjidx0E,
998 vdwioffsetptr0+vdwjidx0F,
999 vdwioffsetptr0+vdwjidx0G,
1000 vdwioffsetptr0+vdwjidx0H,
1003 /* LENNARD-JONES DISPERSION/REPULSION */
1005 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1006 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
1008 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
1012 fscal = _mm256_and_ps(fscal,cutoff_mask);
1014 /* Calculate temporary vectorial force */
1015 tx = _mm256_mul_ps(fscal,dx00);
1016 ty = _mm256_mul_ps(fscal,dy00);
1017 tz = _mm256_mul_ps(fscal,dz00);
1019 /* Update vectorial force */
1020 fix0 = _mm256_add_ps(fix0,tx);
1021 fiy0 = _mm256_add_ps(fiy0,ty);
1022 fiz0 = _mm256_add_ps(fiz0,tz);
1024 fjx0 = _mm256_add_ps(fjx0,tx);
1025 fjy0 = _mm256_add_ps(fjy0,ty);
1026 fjz0 = _mm256_add_ps(fjz0,tz);
1030 /**************************
1031 * CALCULATE INTERACTIONS *
1032 **************************/
1034 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1037 /* Compute parameters for interactions between i and j atoms */
1038 qq10 = _mm256_mul_ps(iq1,jq0);
1040 /* REACTION-FIELD ELECTROSTATICS */
1041 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
1043 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
1047 fscal = _mm256_and_ps(fscal,cutoff_mask);
1049 /* Calculate temporary vectorial force */
1050 tx = _mm256_mul_ps(fscal,dx10);
1051 ty = _mm256_mul_ps(fscal,dy10);
1052 tz = _mm256_mul_ps(fscal,dz10);
1054 /* Update vectorial force */
1055 fix1 = _mm256_add_ps(fix1,tx);
1056 fiy1 = _mm256_add_ps(fiy1,ty);
1057 fiz1 = _mm256_add_ps(fiz1,tz);
1059 fjx0 = _mm256_add_ps(fjx0,tx);
1060 fjy0 = _mm256_add_ps(fjy0,ty);
1061 fjz0 = _mm256_add_ps(fjz0,tz);
1065 /**************************
1066 * CALCULATE INTERACTIONS *
1067 **************************/
1069 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1072 /* Compute parameters for interactions between i and j atoms */
1073 qq20 = _mm256_mul_ps(iq2,jq0);
1075 /* REACTION-FIELD ELECTROSTATICS */
1076 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
1078 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
1082 fscal = _mm256_and_ps(fscal,cutoff_mask);
1084 /* Calculate temporary vectorial force */
1085 tx = _mm256_mul_ps(fscal,dx20);
1086 ty = _mm256_mul_ps(fscal,dy20);
1087 tz = _mm256_mul_ps(fscal,dz20);
1089 /* Update vectorial force */
1090 fix2 = _mm256_add_ps(fix2,tx);
1091 fiy2 = _mm256_add_ps(fiy2,ty);
1092 fiz2 = _mm256_add_ps(fiz2,tz);
1094 fjx0 = _mm256_add_ps(fjx0,tx);
1095 fjy0 = _mm256_add_ps(fjy0,ty);
1096 fjz0 = _mm256_add_ps(fjz0,tz);
1100 /**************************
1101 * CALCULATE INTERACTIONS *
1102 **************************/
1104 if (gmx_mm256_any_lt(rsq30,rcutoff2))
1107 /* Compute parameters for interactions between i and j atoms */
1108 qq30 = _mm256_mul_ps(iq3,jq0);
1110 /* REACTION-FIELD ELECTROSTATICS */
1111 felec = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_mul_ps(rinv30,rinvsq30),krf2));
1113 cutoff_mask = _mm256_cmp_ps(rsq30,rcutoff2,_CMP_LT_OQ);
1117 fscal = _mm256_and_ps(fscal,cutoff_mask);
1119 /* Calculate temporary vectorial force */
1120 tx = _mm256_mul_ps(fscal,dx30);
1121 ty = _mm256_mul_ps(fscal,dy30);
1122 tz = _mm256_mul_ps(fscal,dz30);
1124 /* Update vectorial force */
1125 fix3 = _mm256_add_ps(fix3,tx);
1126 fiy3 = _mm256_add_ps(fiy3,ty);
1127 fiz3 = _mm256_add_ps(fiz3,tz);
1129 fjx0 = _mm256_add_ps(fjx0,tx);
1130 fjy0 = _mm256_add_ps(fjy0,ty);
1131 fjz0 = _mm256_add_ps(fjz0,tz);
1135 fjptrA = f+j_coord_offsetA;
1136 fjptrB = f+j_coord_offsetB;
1137 fjptrC = f+j_coord_offsetC;
1138 fjptrD = f+j_coord_offsetD;
1139 fjptrE = f+j_coord_offsetE;
1140 fjptrF = f+j_coord_offsetF;
1141 fjptrG = f+j_coord_offsetG;
1142 fjptrH = f+j_coord_offsetH;
1144 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1146 /* Inner loop uses 123 flops */
1149 if(jidx<j_index_end)
1152 /* Get j neighbor index, and coordinate index */
1153 jnrlistA = jjnr[jidx];
1154 jnrlistB = jjnr[jidx+1];
1155 jnrlistC = jjnr[jidx+2];
1156 jnrlistD = jjnr[jidx+3];
1157 jnrlistE = jjnr[jidx+4];
1158 jnrlistF = jjnr[jidx+5];
1159 jnrlistG = jjnr[jidx+6];
1160 jnrlistH = jjnr[jidx+7];
1161 /* Sign of each element will be negative for non-real atoms.
1162 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1163 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1165 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1166 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1168 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1169 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1170 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1171 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1172 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
1173 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
1174 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
1175 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
1176 j_coord_offsetA = DIM*jnrA;
1177 j_coord_offsetB = DIM*jnrB;
1178 j_coord_offsetC = DIM*jnrC;
1179 j_coord_offsetD = DIM*jnrD;
1180 j_coord_offsetE = DIM*jnrE;
1181 j_coord_offsetF = DIM*jnrF;
1182 j_coord_offsetG = DIM*jnrG;
1183 j_coord_offsetH = DIM*jnrH;
1185 /* load j atom coordinates */
1186 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1187 x+j_coord_offsetC,x+j_coord_offsetD,
1188 x+j_coord_offsetE,x+j_coord_offsetF,
1189 x+j_coord_offsetG,x+j_coord_offsetH,
1192 /* Calculate displacement vector */
1193 dx00 = _mm256_sub_ps(ix0,jx0);
1194 dy00 = _mm256_sub_ps(iy0,jy0);
1195 dz00 = _mm256_sub_ps(iz0,jz0);
1196 dx10 = _mm256_sub_ps(ix1,jx0);
1197 dy10 = _mm256_sub_ps(iy1,jy0);
1198 dz10 = _mm256_sub_ps(iz1,jz0);
1199 dx20 = _mm256_sub_ps(ix2,jx0);
1200 dy20 = _mm256_sub_ps(iy2,jy0);
1201 dz20 = _mm256_sub_ps(iz2,jz0);
1202 dx30 = _mm256_sub_ps(ix3,jx0);
1203 dy30 = _mm256_sub_ps(iy3,jy0);
1204 dz30 = _mm256_sub_ps(iz3,jz0);
1206 /* Calculate squared distance and things based on it */
1207 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1208 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1209 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1210 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
1212 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
1213 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
1214 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
1216 rinvsq00 = gmx_mm256_inv_ps(rsq00);
1217 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
1218 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
1219 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
1221 /* Load parameters for j particles */
1222 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1223 charge+jnrC+0,charge+jnrD+0,
1224 charge+jnrE+0,charge+jnrF+0,
1225 charge+jnrG+0,charge+jnrH+0);
1226 vdwjidx0A = 2*vdwtype[jnrA+0];
1227 vdwjidx0B = 2*vdwtype[jnrB+0];
1228 vdwjidx0C = 2*vdwtype[jnrC+0];
1229 vdwjidx0D = 2*vdwtype[jnrD+0];
1230 vdwjidx0E = 2*vdwtype[jnrE+0];
1231 vdwjidx0F = 2*vdwtype[jnrF+0];
1232 vdwjidx0G = 2*vdwtype[jnrG+0];
1233 vdwjidx0H = 2*vdwtype[jnrH+0];
1235 fjx0 = _mm256_setzero_ps();
1236 fjy0 = _mm256_setzero_ps();
1237 fjz0 = _mm256_setzero_ps();
1239 /**************************
1240 * CALCULATE INTERACTIONS *
1241 **************************/
1243 if (gmx_mm256_any_lt(rsq00,rcutoff2))
1246 /* Compute parameters for interactions between i and j atoms */
1247 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1248 vdwioffsetptr0+vdwjidx0B,
1249 vdwioffsetptr0+vdwjidx0C,
1250 vdwioffsetptr0+vdwjidx0D,
1251 vdwioffsetptr0+vdwjidx0E,
1252 vdwioffsetptr0+vdwjidx0F,
1253 vdwioffsetptr0+vdwjidx0G,
1254 vdwioffsetptr0+vdwjidx0H,
1257 /* LENNARD-JONES DISPERSION/REPULSION */
1259 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1260 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
1262 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
1266 fscal = _mm256_and_ps(fscal,cutoff_mask);
1268 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1270 /* Calculate temporary vectorial force */
1271 tx = _mm256_mul_ps(fscal,dx00);
1272 ty = _mm256_mul_ps(fscal,dy00);
1273 tz = _mm256_mul_ps(fscal,dz00);
1275 /* Update vectorial force */
1276 fix0 = _mm256_add_ps(fix0,tx);
1277 fiy0 = _mm256_add_ps(fiy0,ty);
1278 fiz0 = _mm256_add_ps(fiz0,tz);
1280 fjx0 = _mm256_add_ps(fjx0,tx);
1281 fjy0 = _mm256_add_ps(fjy0,ty);
1282 fjz0 = _mm256_add_ps(fjz0,tz);
1286 /**************************
1287 * CALCULATE INTERACTIONS *
1288 **************************/
1290 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1293 /* Compute parameters for interactions between i and j atoms */
1294 qq10 = _mm256_mul_ps(iq1,jq0);
1296 /* REACTION-FIELD ELECTROSTATICS */
1297 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
1299 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
1303 fscal = _mm256_and_ps(fscal,cutoff_mask);
1305 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1307 /* Calculate temporary vectorial force */
1308 tx = _mm256_mul_ps(fscal,dx10);
1309 ty = _mm256_mul_ps(fscal,dy10);
1310 tz = _mm256_mul_ps(fscal,dz10);
1312 /* Update vectorial force */
1313 fix1 = _mm256_add_ps(fix1,tx);
1314 fiy1 = _mm256_add_ps(fiy1,ty);
1315 fiz1 = _mm256_add_ps(fiz1,tz);
1317 fjx0 = _mm256_add_ps(fjx0,tx);
1318 fjy0 = _mm256_add_ps(fjy0,ty);
1319 fjz0 = _mm256_add_ps(fjz0,tz);
1323 /**************************
1324 * CALCULATE INTERACTIONS *
1325 **************************/
1327 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1330 /* Compute parameters for interactions between i and j atoms */
1331 qq20 = _mm256_mul_ps(iq2,jq0);
1333 /* REACTION-FIELD ELECTROSTATICS */
1334 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
1336 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
1340 fscal = _mm256_and_ps(fscal,cutoff_mask);
1342 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1344 /* Calculate temporary vectorial force */
1345 tx = _mm256_mul_ps(fscal,dx20);
1346 ty = _mm256_mul_ps(fscal,dy20);
1347 tz = _mm256_mul_ps(fscal,dz20);
1349 /* Update vectorial force */
1350 fix2 = _mm256_add_ps(fix2,tx);
1351 fiy2 = _mm256_add_ps(fiy2,ty);
1352 fiz2 = _mm256_add_ps(fiz2,tz);
1354 fjx0 = _mm256_add_ps(fjx0,tx);
1355 fjy0 = _mm256_add_ps(fjy0,ty);
1356 fjz0 = _mm256_add_ps(fjz0,tz);
1360 /**************************
1361 * CALCULATE INTERACTIONS *
1362 **************************/
1364 if (gmx_mm256_any_lt(rsq30,rcutoff2))
1367 /* Compute parameters for interactions between i and j atoms */
1368 qq30 = _mm256_mul_ps(iq3,jq0);
1370 /* REACTION-FIELD ELECTROSTATICS */
1371 felec = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_mul_ps(rinv30,rinvsq30),krf2));
1373 cutoff_mask = _mm256_cmp_ps(rsq30,rcutoff2,_CMP_LT_OQ);
1377 fscal = _mm256_and_ps(fscal,cutoff_mask);
1379 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1381 /* Calculate temporary vectorial force */
1382 tx = _mm256_mul_ps(fscal,dx30);
1383 ty = _mm256_mul_ps(fscal,dy30);
1384 tz = _mm256_mul_ps(fscal,dz30);
1386 /* Update vectorial force */
1387 fix3 = _mm256_add_ps(fix3,tx);
1388 fiy3 = _mm256_add_ps(fiy3,ty);
1389 fiz3 = _mm256_add_ps(fiz3,tz);
1391 fjx0 = _mm256_add_ps(fjx0,tx);
1392 fjy0 = _mm256_add_ps(fjy0,ty);
1393 fjz0 = _mm256_add_ps(fjz0,tz);
1397 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1398 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1399 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1400 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1401 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1402 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1403 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1404 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1406 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1408 /* Inner loop uses 123 flops */
1411 /* End of innermost loop */
1413 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1414 f+i_coord_offset,fshift+i_shift_offset);
1416 /* Increment number of inner iterations */
1417 inneriter += j_index_end - j_index_start;
1419 /* Outer loop uses 24 flops */
1422 /* Increment number of outer iterations */
1425 /* Update outer/inner flops */
1427 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*123);