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_VdwNone_GeomP1P1_VF_avx_256_single
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: None
40 * Geometry: Particle-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRFCut_VdwNone_GeomP1P1_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 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
75 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
76 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
77 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
79 __m256 dummy_mask,cutoff_mask;
80 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
81 __m256 one = _mm256_set1_ps(1.0);
82 __m256 two = _mm256_set1_ps(2.0);
88 jindex = nlist->jindex;
90 shiftidx = nlist->shift;
92 shiftvec = fr->shift_vec[0];
93 fshift = fr->fshift[0];
94 facel = _mm256_set1_ps(fr->epsfac);
95 charge = mdatoms->chargeA;
96 krf = _mm256_set1_ps(fr->ic->k_rf);
97 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
98 crf = _mm256_set1_ps(fr->ic->c_rf);
100 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
101 rcutoff_scalar = fr->rcoulomb;
102 rcutoff = _mm256_set1_ps(rcutoff_scalar);
103 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
105 /* Avoid stupid compiler warnings */
106 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
119 for(iidx=0;iidx<4*DIM;iidx++)
124 /* Start outer loop over neighborlists */
125 for(iidx=0; iidx<nri; iidx++)
127 /* Load shift vector for this list */
128 i_shift_offset = DIM*shiftidx[iidx];
130 /* Load limits for loop over neighbors */
131 j_index_start = jindex[iidx];
132 j_index_end = jindex[iidx+1];
134 /* Get outer coordinate index */
136 i_coord_offset = DIM*inr;
138 /* Load i particle coords and add shift vector */
139 gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
141 fix0 = _mm256_setzero_ps();
142 fiy0 = _mm256_setzero_ps();
143 fiz0 = _mm256_setzero_ps();
145 /* Load parameters for i particles */
146 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
148 /* Reset potential sums */
149 velecsum = _mm256_setzero_ps();
151 /* Start inner kernel loop */
152 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
155 /* Get j neighbor index, and coordinate index */
164 j_coord_offsetA = DIM*jnrA;
165 j_coord_offsetB = DIM*jnrB;
166 j_coord_offsetC = DIM*jnrC;
167 j_coord_offsetD = DIM*jnrD;
168 j_coord_offsetE = DIM*jnrE;
169 j_coord_offsetF = DIM*jnrF;
170 j_coord_offsetG = DIM*jnrG;
171 j_coord_offsetH = DIM*jnrH;
173 /* load j atom coordinates */
174 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
175 x+j_coord_offsetC,x+j_coord_offsetD,
176 x+j_coord_offsetE,x+j_coord_offsetF,
177 x+j_coord_offsetG,x+j_coord_offsetH,
180 /* Calculate displacement vector */
181 dx00 = _mm256_sub_ps(ix0,jx0);
182 dy00 = _mm256_sub_ps(iy0,jy0);
183 dz00 = _mm256_sub_ps(iz0,jz0);
185 /* Calculate squared distance and things based on it */
186 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
188 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
190 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
192 /* Load parameters for j particles */
193 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
194 charge+jnrC+0,charge+jnrD+0,
195 charge+jnrE+0,charge+jnrF+0,
196 charge+jnrG+0,charge+jnrH+0);
198 /**************************
199 * CALCULATE INTERACTIONS *
200 **************************/
202 if (gmx_mm256_any_lt(rsq00,rcutoff2))
205 /* Compute parameters for interactions between i and j atoms */
206 qq00 = _mm256_mul_ps(iq0,jq0);
208 /* REACTION-FIELD ELECTROSTATICS */
209 velec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
210 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
212 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
214 /* Update potential sum for this i atom from the interaction with this j atom. */
215 velec = _mm256_and_ps(velec,cutoff_mask);
216 velecsum = _mm256_add_ps(velecsum,velec);
220 fscal = _mm256_and_ps(fscal,cutoff_mask);
222 /* Calculate temporary vectorial force */
223 tx = _mm256_mul_ps(fscal,dx00);
224 ty = _mm256_mul_ps(fscal,dy00);
225 tz = _mm256_mul_ps(fscal,dz00);
227 /* Update vectorial force */
228 fix0 = _mm256_add_ps(fix0,tx);
229 fiy0 = _mm256_add_ps(fiy0,ty);
230 fiz0 = _mm256_add_ps(fiz0,tz);
232 fjptrA = f+j_coord_offsetA;
233 fjptrB = f+j_coord_offsetB;
234 fjptrC = f+j_coord_offsetC;
235 fjptrD = f+j_coord_offsetD;
236 fjptrE = f+j_coord_offsetE;
237 fjptrF = f+j_coord_offsetF;
238 fjptrG = f+j_coord_offsetG;
239 fjptrH = f+j_coord_offsetH;
240 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
244 /* Inner loop uses 36 flops */
250 /* Get j neighbor index, and coordinate index */
251 jnrlistA = jjnr[jidx];
252 jnrlistB = jjnr[jidx+1];
253 jnrlistC = jjnr[jidx+2];
254 jnrlistD = jjnr[jidx+3];
255 jnrlistE = jjnr[jidx+4];
256 jnrlistF = jjnr[jidx+5];
257 jnrlistG = jjnr[jidx+6];
258 jnrlistH = jjnr[jidx+7];
259 /* Sign of each element will be negative for non-real atoms.
260 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
261 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
263 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
264 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
266 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
267 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
268 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
269 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
270 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
271 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
272 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
273 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
274 j_coord_offsetA = DIM*jnrA;
275 j_coord_offsetB = DIM*jnrB;
276 j_coord_offsetC = DIM*jnrC;
277 j_coord_offsetD = DIM*jnrD;
278 j_coord_offsetE = DIM*jnrE;
279 j_coord_offsetF = DIM*jnrF;
280 j_coord_offsetG = DIM*jnrG;
281 j_coord_offsetH = DIM*jnrH;
283 /* load j atom coordinates */
284 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
285 x+j_coord_offsetC,x+j_coord_offsetD,
286 x+j_coord_offsetE,x+j_coord_offsetF,
287 x+j_coord_offsetG,x+j_coord_offsetH,
290 /* Calculate displacement vector */
291 dx00 = _mm256_sub_ps(ix0,jx0);
292 dy00 = _mm256_sub_ps(iy0,jy0);
293 dz00 = _mm256_sub_ps(iz0,jz0);
295 /* Calculate squared distance and things based on it */
296 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
298 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
300 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
302 /* Load parameters for j particles */
303 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
304 charge+jnrC+0,charge+jnrD+0,
305 charge+jnrE+0,charge+jnrF+0,
306 charge+jnrG+0,charge+jnrH+0);
308 /**************************
309 * CALCULATE INTERACTIONS *
310 **************************/
312 if (gmx_mm256_any_lt(rsq00,rcutoff2))
315 /* Compute parameters for interactions between i and j atoms */
316 qq00 = _mm256_mul_ps(iq0,jq0);
318 /* REACTION-FIELD ELECTROSTATICS */
319 velec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
320 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
322 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
324 /* Update potential sum for this i atom from the interaction with this j atom. */
325 velec = _mm256_and_ps(velec,cutoff_mask);
326 velec = _mm256_andnot_ps(dummy_mask,velec);
327 velecsum = _mm256_add_ps(velecsum,velec);
331 fscal = _mm256_and_ps(fscal,cutoff_mask);
333 fscal = _mm256_andnot_ps(dummy_mask,fscal);
335 /* Calculate temporary vectorial force */
336 tx = _mm256_mul_ps(fscal,dx00);
337 ty = _mm256_mul_ps(fscal,dy00);
338 tz = _mm256_mul_ps(fscal,dz00);
340 /* Update vectorial force */
341 fix0 = _mm256_add_ps(fix0,tx);
342 fiy0 = _mm256_add_ps(fiy0,ty);
343 fiz0 = _mm256_add_ps(fiz0,tz);
345 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
346 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
347 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
348 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
349 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
350 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
351 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
352 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
353 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
357 /* Inner loop uses 36 flops */
360 /* End of innermost loop */
362 gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
363 f+i_coord_offset,fshift+i_shift_offset);
366 /* Update potential energies */
367 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
369 /* Increment number of inner iterations */
370 inneriter += j_index_end - j_index_start;
372 /* Outer loop uses 8 flops */
375 /* Increment number of outer iterations */
378 /* Update outer/inner flops */
380 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*8 + inneriter*36);
383 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwNone_GeomP1P1_F_avx_256_single
384 * Electrostatics interaction: ReactionField
385 * VdW interaction: None
386 * Geometry: Particle-Particle
387 * Calculate force/pot: Force
390 nb_kernel_ElecRFCut_VdwNone_GeomP1P1_F_avx_256_single
391 (t_nblist * gmx_restrict nlist,
392 rvec * gmx_restrict xx,
393 rvec * gmx_restrict ff,
394 t_forcerec * gmx_restrict fr,
395 t_mdatoms * gmx_restrict mdatoms,
396 nb_kernel_data_t * gmx_restrict kernel_data,
397 t_nrnb * gmx_restrict nrnb)
399 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
400 * just 0 for non-waters.
401 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
402 * jnr indices corresponding to data put in the four positions in the SIMD register.
404 int i_shift_offset,i_coord_offset,outeriter,inneriter;
405 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
406 int jnrA,jnrB,jnrC,jnrD;
407 int jnrE,jnrF,jnrG,jnrH;
408 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
409 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
410 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
411 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
412 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
414 real *shiftvec,*fshift,*x,*f;
415 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
417 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
418 real * vdwioffsetptr0;
419 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
420 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
421 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
422 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
423 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
425 __m256 dummy_mask,cutoff_mask;
426 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
427 __m256 one = _mm256_set1_ps(1.0);
428 __m256 two = _mm256_set1_ps(2.0);
434 jindex = nlist->jindex;
436 shiftidx = nlist->shift;
438 shiftvec = fr->shift_vec[0];
439 fshift = fr->fshift[0];
440 facel = _mm256_set1_ps(fr->epsfac);
441 charge = mdatoms->chargeA;
442 krf = _mm256_set1_ps(fr->ic->k_rf);
443 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
444 crf = _mm256_set1_ps(fr->ic->c_rf);
446 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
447 rcutoff_scalar = fr->rcoulomb;
448 rcutoff = _mm256_set1_ps(rcutoff_scalar);
449 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
451 /* Avoid stupid compiler warnings */
452 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
465 for(iidx=0;iidx<4*DIM;iidx++)
470 /* Start outer loop over neighborlists */
471 for(iidx=0; iidx<nri; iidx++)
473 /* Load shift vector for this list */
474 i_shift_offset = DIM*shiftidx[iidx];
476 /* Load limits for loop over neighbors */
477 j_index_start = jindex[iidx];
478 j_index_end = jindex[iidx+1];
480 /* Get outer coordinate index */
482 i_coord_offset = DIM*inr;
484 /* Load i particle coords and add shift vector */
485 gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
487 fix0 = _mm256_setzero_ps();
488 fiy0 = _mm256_setzero_ps();
489 fiz0 = _mm256_setzero_ps();
491 /* Load parameters for i particles */
492 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
494 /* Start inner kernel loop */
495 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
498 /* Get j neighbor index, and coordinate index */
507 j_coord_offsetA = DIM*jnrA;
508 j_coord_offsetB = DIM*jnrB;
509 j_coord_offsetC = DIM*jnrC;
510 j_coord_offsetD = DIM*jnrD;
511 j_coord_offsetE = DIM*jnrE;
512 j_coord_offsetF = DIM*jnrF;
513 j_coord_offsetG = DIM*jnrG;
514 j_coord_offsetH = DIM*jnrH;
516 /* load j atom coordinates */
517 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
518 x+j_coord_offsetC,x+j_coord_offsetD,
519 x+j_coord_offsetE,x+j_coord_offsetF,
520 x+j_coord_offsetG,x+j_coord_offsetH,
523 /* Calculate displacement vector */
524 dx00 = _mm256_sub_ps(ix0,jx0);
525 dy00 = _mm256_sub_ps(iy0,jy0);
526 dz00 = _mm256_sub_ps(iz0,jz0);
528 /* Calculate squared distance and things based on it */
529 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
531 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
533 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
535 /* Load parameters for j particles */
536 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
537 charge+jnrC+0,charge+jnrD+0,
538 charge+jnrE+0,charge+jnrF+0,
539 charge+jnrG+0,charge+jnrH+0);
541 /**************************
542 * CALCULATE INTERACTIONS *
543 **************************/
545 if (gmx_mm256_any_lt(rsq00,rcutoff2))
548 /* Compute parameters for interactions between i and j atoms */
549 qq00 = _mm256_mul_ps(iq0,jq0);
551 /* REACTION-FIELD ELECTROSTATICS */
552 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
554 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
558 fscal = _mm256_and_ps(fscal,cutoff_mask);
560 /* Calculate temporary vectorial force */
561 tx = _mm256_mul_ps(fscal,dx00);
562 ty = _mm256_mul_ps(fscal,dy00);
563 tz = _mm256_mul_ps(fscal,dz00);
565 /* Update vectorial force */
566 fix0 = _mm256_add_ps(fix0,tx);
567 fiy0 = _mm256_add_ps(fiy0,ty);
568 fiz0 = _mm256_add_ps(fiz0,tz);
570 fjptrA = f+j_coord_offsetA;
571 fjptrB = f+j_coord_offsetB;
572 fjptrC = f+j_coord_offsetC;
573 fjptrD = f+j_coord_offsetD;
574 fjptrE = f+j_coord_offsetE;
575 fjptrF = f+j_coord_offsetF;
576 fjptrG = f+j_coord_offsetG;
577 fjptrH = f+j_coord_offsetH;
578 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
582 /* Inner loop uses 30 flops */
588 /* Get j neighbor index, and coordinate index */
589 jnrlistA = jjnr[jidx];
590 jnrlistB = jjnr[jidx+1];
591 jnrlistC = jjnr[jidx+2];
592 jnrlistD = jjnr[jidx+3];
593 jnrlistE = jjnr[jidx+4];
594 jnrlistF = jjnr[jidx+5];
595 jnrlistG = jjnr[jidx+6];
596 jnrlistH = jjnr[jidx+7];
597 /* Sign of each element will be negative for non-real atoms.
598 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
599 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
601 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
602 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
604 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
605 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
606 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
607 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
608 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
609 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
610 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
611 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
612 j_coord_offsetA = DIM*jnrA;
613 j_coord_offsetB = DIM*jnrB;
614 j_coord_offsetC = DIM*jnrC;
615 j_coord_offsetD = DIM*jnrD;
616 j_coord_offsetE = DIM*jnrE;
617 j_coord_offsetF = DIM*jnrF;
618 j_coord_offsetG = DIM*jnrG;
619 j_coord_offsetH = DIM*jnrH;
621 /* load j atom coordinates */
622 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
623 x+j_coord_offsetC,x+j_coord_offsetD,
624 x+j_coord_offsetE,x+j_coord_offsetF,
625 x+j_coord_offsetG,x+j_coord_offsetH,
628 /* Calculate displacement vector */
629 dx00 = _mm256_sub_ps(ix0,jx0);
630 dy00 = _mm256_sub_ps(iy0,jy0);
631 dz00 = _mm256_sub_ps(iz0,jz0);
633 /* Calculate squared distance and things based on it */
634 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
636 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
638 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
640 /* Load parameters for j particles */
641 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
642 charge+jnrC+0,charge+jnrD+0,
643 charge+jnrE+0,charge+jnrF+0,
644 charge+jnrG+0,charge+jnrH+0);
646 /**************************
647 * CALCULATE INTERACTIONS *
648 **************************/
650 if (gmx_mm256_any_lt(rsq00,rcutoff2))
653 /* Compute parameters for interactions between i and j atoms */
654 qq00 = _mm256_mul_ps(iq0,jq0);
656 /* REACTION-FIELD ELECTROSTATICS */
657 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
659 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
663 fscal = _mm256_and_ps(fscal,cutoff_mask);
665 fscal = _mm256_andnot_ps(dummy_mask,fscal);
667 /* Calculate temporary vectorial force */
668 tx = _mm256_mul_ps(fscal,dx00);
669 ty = _mm256_mul_ps(fscal,dy00);
670 tz = _mm256_mul_ps(fscal,dz00);
672 /* Update vectorial force */
673 fix0 = _mm256_add_ps(fix0,tx);
674 fiy0 = _mm256_add_ps(fiy0,ty);
675 fiz0 = _mm256_add_ps(fiz0,tz);
677 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
678 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
679 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
680 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
681 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
682 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
683 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
684 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
685 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
689 /* Inner loop uses 30 flops */
692 /* End of innermost loop */
694 gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
695 f+i_coord_offset,fshift+i_shift_offset);
697 /* Increment number of inner iterations */
698 inneriter += j_index_end - j_index_start;
700 /* Outer loop uses 7 flops */
703 /* Increment number of outer iterations */
706 /* Update outer/inner flops */
708 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*30);