2 * Note: this file was generated by the Gromacs avx_256_double 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_double.h"
34 #include "kernelutil_x86_avx_256_double.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomP1P1_VF_avx_256_double
38 * Electrostatics interaction: Coulomb
39 * VdW interaction: None
40 * Geometry: Particle-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecCoul_VdwNone_GeomP1P1_VF_avx_256_double
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 refer to j loop unrolling done with AVX, e.g. for the four 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 jnrlistA,jnrlistB,jnrlistC,jnrlistD;
62 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
63 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
64 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
66 real *shiftvec,*fshift,*x,*f;
67 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
69 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
70 real * vdwioffsetptr0;
71 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
72 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
73 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
74 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
75 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
77 __m256d dummy_mask,cutoff_mask;
78 __m128 tmpmask0,tmpmask1;
79 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
80 __m256d one = _mm256_set1_pd(1.0);
81 __m256d two = _mm256_set1_pd(2.0);
87 jindex = nlist->jindex;
89 shiftidx = nlist->shift;
91 shiftvec = fr->shift_vec[0];
92 fshift = fr->fshift[0];
93 facel = _mm256_set1_pd(fr->epsfac);
94 charge = mdatoms->chargeA;
96 /* Avoid stupid compiler warnings */
97 jnrA = jnrB = jnrC = jnrD = 0;
106 for(iidx=0;iidx<4*DIM;iidx++)
111 /* Start outer loop over neighborlists */
112 for(iidx=0; iidx<nri; iidx++)
114 /* Load shift vector for this list */
115 i_shift_offset = DIM*shiftidx[iidx];
117 /* Load limits for loop over neighbors */
118 j_index_start = jindex[iidx];
119 j_index_end = jindex[iidx+1];
121 /* Get outer coordinate index */
123 i_coord_offset = DIM*inr;
125 /* Load i particle coords and add shift vector */
126 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
128 fix0 = _mm256_setzero_pd();
129 fiy0 = _mm256_setzero_pd();
130 fiz0 = _mm256_setzero_pd();
132 /* Load parameters for i particles */
133 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
135 /* Reset potential sums */
136 velecsum = _mm256_setzero_pd();
138 /* Start inner kernel loop */
139 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
142 /* Get j neighbor index, and coordinate index */
147 j_coord_offsetA = DIM*jnrA;
148 j_coord_offsetB = DIM*jnrB;
149 j_coord_offsetC = DIM*jnrC;
150 j_coord_offsetD = DIM*jnrD;
152 /* load j atom coordinates */
153 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
154 x+j_coord_offsetC,x+j_coord_offsetD,
157 /* Calculate displacement vector */
158 dx00 = _mm256_sub_pd(ix0,jx0);
159 dy00 = _mm256_sub_pd(iy0,jy0);
160 dz00 = _mm256_sub_pd(iz0,jz0);
162 /* Calculate squared distance and things based on it */
163 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
165 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
167 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
169 /* Load parameters for j particles */
170 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
171 charge+jnrC+0,charge+jnrD+0);
173 /**************************
174 * CALCULATE INTERACTIONS *
175 **************************/
177 /* Compute parameters for interactions between i and j atoms */
178 qq00 = _mm256_mul_pd(iq0,jq0);
180 /* COULOMB ELECTROSTATICS */
181 velec = _mm256_mul_pd(qq00,rinv00);
182 felec = _mm256_mul_pd(velec,rinvsq00);
184 /* Update potential sum for this i atom from the interaction with this j atom. */
185 velecsum = _mm256_add_pd(velecsum,velec);
189 /* Calculate temporary vectorial force */
190 tx = _mm256_mul_pd(fscal,dx00);
191 ty = _mm256_mul_pd(fscal,dy00);
192 tz = _mm256_mul_pd(fscal,dz00);
194 /* Update vectorial force */
195 fix0 = _mm256_add_pd(fix0,tx);
196 fiy0 = _mm256_add_pd(fiy0,ty);
197 fiz0 = _mm256_add_pd(fiz0,tz);
199 fjptrA = f+j_coord_offsetA;
200 fjptrB = f+j_coord_offsetB;
201 fjptrC = f+j_coord_offsetC;
202 fjptrD = f+j_coord_offsetD;
203 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
205 /* Inner loop uses 27 flops */
211 /* Get j neighbor index, and coordinate index */
212 jnrlistA = jjnr[jidx];
213 jnrlistB = jjnr[jidx+1];
214 jnrlistC = jjnr[jidx+2];
215 jnrlistD = jjnr[jidx+3];
216 /* Sign of each element will be negative for non-real atoms.
217 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
218 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
220 tmpmask0 = gmx_mm_castsi128_pd(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
222 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
223 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
224 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
226 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
227 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
228 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
229 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
230 j_coord_offsetA = DIM*jnrA;
231 j_coord_offsetB = DIM*jnrB;
232 j_coord_offsetC = DIM*jnrC;
233 j_coord_offsetD = DIM*jnrD;
235 /* load j atom coordinates */
236 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
237 x+j_coord_offsetC,x+j_coord_offsetD,
240 /* Calculate displacement vector */
241 dx00 = _mm256_sub_pd(ix0,jx0);
242 dy00 = _mm256_sub_pd(iy0,jy0);
243 dz00 = _mm256_sub_pd(iz0,jz0);
245 /* Calculate squared distance and things based on it */
246 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
248 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
250 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
252 /* Load parameters for j particles */
253 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
254 charge+jnrC+0,charge+jnrD+0);
256 /**************************
257 * CALCULATE INTERACTIONS *
258 **************************/
260 /* Compute parameters for interactions between i and j atoms */
261 qq00 = _mm256_mul_pd(iq0,jq0);
263 /* COULOMB ELECTROSTATICS */
264 velec = _mm256_mul_pd(qq00,rinv00);
265 felec = _mm256_mul_pd(velec,rinvsq00);
267 /* Update potential sum for this i atom from the interaction with this j atom. */
268 velec = _mm256_andnot_pd(dummy_mask,velec);
269 velecsum = _mm256_add_pd(velecsum,velec);
273 fscal = _mm256_andnot_pd(dummy_mask,fscal);
275 /* Calculate temporary vectorial force */
276 tx = _mm256_mul_pd(fscal,dx00);
277 ty = _mm256_mul_pd(fscal,dy00);
278 tz = _mm256_mul_pd(fscal,dz00);
280 /* Update vectorial force */
281 fix0 = _mm256_add_pd(fix0,tx);
282 fiy0 = _mm256_add_pd(fiy0,ty);
283 fiz0 = _mm256_add_pd(fiz0,tz);
285 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
286 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
287 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
288 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
289 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
291 /* Inner loop uses 27 flops */
294 /* End of innermost loop */
296 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
297 f+i_coord_offset,fshift+i_shift_offset);
300 /* Update potential energies */
301 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
303 /* Increment number of inner iterations */
304 inneriter += j_index_end - j_index_start;
306 /* Outer loop uses 8 flops */
309 /* Increment number of outer iterations */
312 /* Update outer/inner flops */
314 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*8 + inneriter*27);
317 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomP1P1_F_avx_256_double
318 * Electrostatics interaction: Coulomb
319 * VdW interaction: None
320 * Geometry: Particle-Particle
321 * Calculate force/pot: Force
324 nb_kernel_ElecCoul_VdwNone_GeomP1P1_F_avx_256_double
325 (t_nblist * gmx_restrict nlist,
326 rvec * gmx_restrict xx,
327 rvec * gmx_restrict ff,
328 t_forcerec * gmx_restrict fr,
329 t_mdatoms * gmx_restrict mdatoms,
330 nb_kernel_data_t * gmx_restrict kernel_data,
331 t_nrnb * gmx_restrict nrnb)
333 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
334 * just 0 for non-waters.
335 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
336 * jnr indices corresponding to data put in the four positions in the SIMD register.
338 int i_shift_offset,i_coord_offset,outeriter,inneriter;
339 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
340 int jnrA,jnrB,jnrC,jnrD;
341 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
342 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
343 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
344 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
346 real *shiftvec,*fshift,*x,*f;
347 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
349 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
350 real * vdwioffsetptr0;
351 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
352 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
353 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
354 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
355 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
357 __m256d dummy_mask,cutoff_mask;
358 __m128 tmpmask0,tmpmask1;
359 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
360 __m256d one = _mm256_set1_pd(1.0);
361 __m256d two = _mm256_set1_pd(2.0);
367 jindex = nlist->jindex;
369 shiftidx = nlist->shift;
371 shiftvec = fr->shift_vec[0];
372 fshift = fr->fshift[0];
373 facel = _mm256_set1_pd(fr->epsfac);
374 charge = mdatoms->chargeA;
376 /* Avoid stupid compiler warnings */
377 jnrA = jnrB = jnrC = jnrD = 0;
386 for(iidx=0;iidx<4*DIM;iidx++)
391 /* Start outer loop over neighborlists */
392 for(iidx=0; iidx<nri; iidx++)
394 /* Load shift vector for this list */
395 i_shift_offset = DIM*shiftidx[iidx];
397 /* Load limits for loop over neighbors */
398 j_index_start = jindex[iidx];
399 j_index_end = jindex[iidx+1];
401 /* Get outer coordinate index */
403 i_coord_offset = DIM*inr;
405 /* Load i particle coords and add shift vector */
406 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
408 fix0 = _mm256_setzero_pd();
409 fiy0 = _mm256_setzero_pd();
410 fiz0 = _mm256_setzero_pd();
412 /* Load parameters for i particles */
413 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
415 /* Start inner kernel loop */
416 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
419 /* Get j neighbor index, and coordinate index */
424 j_coord_offsetA = DIM*jnrA;
425 j_coord_offsetB = DIM*jnrB;
426 j_coord_offsetC = DIM*jnrC;
427 j_coord_offsetD = DIM*jnrD;
429 /* load j atom coordinates */
430 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
431 x+j_coord_offsetC,x+j_coord_offsetD,
434 /* Calculate displacement vector */
435 dx00 = _mm256_sub_pd(ix0,jx0);
436 dy00 = _mm256_sub_pd(iy0,jy0);
437 dz00 = _mm256_sub_pd(iz0,jz0);
439 /* Calculate squared distance and things based on it */
440 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
442 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
444 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
446 /* Load parameters for j particles */
447 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
448 charge+jnrC+0,charge+jnrD+0);
450 /**************************
451 * CALCULATE INTERACTIONS *
452 **************************/
454 /* Compute parameters for interactions between i and j atoms */
455 qq00 = _mm256_mul_pd(iq0,jq0);
457 /* COULOMB ELECTROSTATICS */
458 velec = _mm256_mul_pd(qq00,rinv00);
459 felec = _mm256_mul_pd(velec,rinvsq00);
463 /* Calculate temporary vectorial force */
464 tx = _mm256_mul_pd(fscal,dx00);
465 ty = _mm256_mul_pd(fscal,dy00);
466 tz = _mm256_mul_pd(fscal,dz00);
468 /* Update vectorial force */
469 fix0 = _mm256_add_pd(fix0,tx);
470 fiy0 = _mm256_add_pd(fiy0,ty);
471 fiz0 = _mm256_add_pd(fiz0,tz);
473 fjptrA = f+j_coord_offsetA;
474 fjptrB = f+j_coord_offsetB;
475 fjptrC = f+j_coord_offsetC;
476 fjptrD = f+j_coord_offsetD;
477 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
479 /* Inner loop uses 26 flops */
485 /* Get j neighbor index, and coordinate index */
486 jnrlistA = jjnr[jidx];
487 jnrlistB = jjnr[jidx+1];
488 jnrlistC = jjnr[jidx+2];
489 jnrlistD = jjnr[jidx+3];
490 /* Sign of each element will be negative for non-real atoms.
491 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
492 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
494 tmpmask0 = gmx_mm_castsi128_pd(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
496 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
497 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
498 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
500 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
501 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
502 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
503 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
504 j_coord_offsetA = DIM*jnrA;
505 j_coord_offsetB = DIM*jnrB;
506 j_coord_offsetC = DIM*jnrC;
507 j_coord_offsetD = DIM*jnrD;
509 /* load j atom coordinates */
510 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
511 x+j_coord_offsetC,x+j_coord_offsetD,
514 /* Calculate displacement vector */
515 dx00 = _mm256_sub_pd(ix0,jx0);
516 dy00 = _mm256_sub_pd(iy0,jy0);
517 dz00 = _mm256_sub_pd(iz0,jz0);
519 /* Calculate squared distance and things based on it */
520 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
522 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
524 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
526 /* Load parameters for j particles */
527 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
528 charge+jnrC+0,charge+jnrD+0);
530 /**************************
531 * CALCULATE INTERACTIONS *
532 **************************/
534 /* Compute parameters for interactions between i and j atoms */
535 qq00 = _mm256_mul_pd(iq0,jq0);
537 /* COULOMB ELECTROSTATICS */
538 velec = _mm256_mul_pd(qq00,rinv00);
539 felec = _mm256_mul_pd(velec,rinvsq00);
543 fscal = _mm256_andnot_pd(dummy_mask,fscal);
545 /* Calculate temporary vectorial force */
546 tx = _mm256_mul_pd(fscal,dx00);
547 ty = _mm256_mul_pd(fscal,dy00);
548 tz = _mm256_mul_pd(fscal,dz00);
550 /* Update vectorial force */
551 fix0 = _mm256_add_pd(fix0,tx);
552 fiy0 = _mm256_add_pd(fiy0,ty);
553 fiz0 = _mm256_add_pd(fiz0,tz);
555 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
556 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
557 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
558 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
559 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
561 /* Inner loop uses 26 flops */
564 /* End of innermost loop */
566 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
567 f+i_coord_offset,fshift+i_shift_offset);
569 /* Increment number of inner iterations */
570 inneriter += j_index_end - j_index_start;
572 /* Outer loop uses 7 flops */
575 /* Increment number of outer iterations */
578 /* Update outer/inner flops */
580 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*26);