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_ElecCSTab_VdwNone_GeomP1P1_VF_avx_256_double
38 * Electrostatics interaction: CubicSplineTable
39 * VdW interaction: None
40 * Geometry: Particle-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecCSTab_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;
78 __m128i ifour = _mm_set1_epi32(4);
79 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
81 __m256d dummy_mask,cutoff_mask;
82 __m128 tmpmask0,tmpmask1;
83 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
84 __m256d one = _mm256_set1_pd(1.0);
85 __m256d two = _mm256_set1_pd(2.0);
91 jindex = nlist->jindex;
93 shiftidx = nlist->shift;
95 shiftvec = fr->shift_vec[0];
96 fshift = fr->fshift[0];
97 facel = _mm256_set1_pd(fr->epsfac);
98 charge = mdatoms->chargeA;
100 vftab = kernel_data->table_elec->data;
101 vftabscale = _mm256_set1_pd(kernel_data->table_elec->scale);
103 /* Avoid stupid compiler warnings */
104 jnrA = jnrB = jnrC = jnrD = 0;
113 for(iidx=0;iidx<4*DIM;iidx++)
118 /* Start outer loop over neighborlists */
119 for(iidx=0; iidx<nri; iidx++)
121 /* Load shift vector for this list */
122 i_shift_offset = DIM*shiftidx[iidx];
124 /* Load limits for loop over neighbors */
125 j_index_start = jindex[iidx];
126 j_index_end = jindex[iidx+1];
128 /* Get outer coordinate index */
130 i_coord_offset = DIM*inr;
132 /* Load i particle coords and add shift vector */
133 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
135 fix0 = _mm256_setzero_pd();
136 fiy0 = _mm256_setzero_pd();
137 fiz0 = _mm256_setzero_pd();
139 /* Load parameters for i particles */
140 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
142 /* Reset potential sums */
143 velecsum = _mm256_setzero_pd();
145 /* Start inner kernel loop */
146 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
149 /* Get j neighbor index, and coordinate index */
154 j_coord_offsetA = DIM*jnrA;
155 j_coord_offsetB = DIM*jnrB;
156 j_coord_offsetC = DIM*jnrC;
157 j_coord_offsetD = DIM*jnrD;
159 /* load j atom coordinates */
160 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
161 x+j_coord_offsetC,x+j_coord_offsetD,
164 /* Calculate displacement vector */
165 dx00 = _mm256_sub_pd(ix0,jx0);
166 dy00 = _mm256_sub_pd(iy0,jy0);
167 dz00 = _mm256_sub_pd(iz0,jz0);
169 /* Calculate squared distance and things based on it */
170 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
172 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
174 /* Load parameters for j particles */
175 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
176 charge+jnrC+0,charge+jnrD+0);
178 /**************************
179 * CALCULATE INTERACTIONS *
180 **************************/
182 r00 = _mm256_mul_pd(rsq00,rinv00);
184 /* Compute parameters for interactions between i and j atoms */
185 qq00 = _mm256_mul_pd(iq0,jq0);
187 /* Calculate table index by multiplying r with table scale and truncate to integer */
188 rt = _mm256_mul_pd(r00,vftabscale);
189 vfitab = _mm256_cvttpd_epi32(rt);
190 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
191 vfitab = _mm_slli_epi32(vfitab,2);
193 /* CUBIC SPLINE TABLE ELECTROSTATICS */
194 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
195 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
196 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
197 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
198 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
199 Heps = _mm256_mul_pd(vfeps,H);
200 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
201 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
202 velec = _mm256_mul_pd(qq00,VV);
203 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
204 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq00,FF),_mm256_mul_pd(vftabscale,rinv00)));
206 /* Update potential sum for this i atom from the interaction with this j atom. */
207 velecsum = _mm256_add_pd(velecsum,velec);
211 /* Calculate temporary vectorial force */
212 tx = _mm256_mul_pd(fscal,dx00);
213 ty = _mm256_mul_pd(fscal,dy00);
214 tz = _mm256_mul_pd(fscal,dz00);
216 /* Update vectorial force */
217 fix0 = _mm256_add_pd(fix0,tx);
218 fiy0 = _mm256_add_pd(fiy0,ty);
219 fiz0 = _mm256_add_pd(fiz0,tz);
221 fjptrA = f+j_coord_offsetA;
222 fjptrB = f+j_coord_offsetB;
223 fjptrC = f+j_coord_offsetC;
224 fjptrD = f+j_coord_offsetD;
225 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
227 /* Inner loop uses 43 flops */
233 /* Get j neighbor index, and coordinate index */
234 jnrlistA = jjnr[jidx];
235 jnrlistB = jjnr[jidx+1];
236 jnrlistC = jjnr[jidx+2];
237 jnrlistD = jjnr[jidx+3];
238 /* Sign of each element will be negative for non-real atoms.
239 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
240 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
242 tmpmask0 = gmx_mm_castsi128_pd(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
244 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
245 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
246 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
248 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
249 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
250 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
251 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
252 j_coord_offsetA = DIM*jnrA;
253 j_coord_offsetB = DIM*jnrB;
254 j_coord_offsetC = DIM*jnrC;
255 j_coord_offsetD = DIM*jnrD;
257 /* load j atom coordinates */
258 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
259 x+j_coord_offsetC,x+j_coord_offsetD,
262 /* Calculate displacement vector */
263 dx00 = _mm256_sub_pd(ix0,jx0);
264 dy00 = _mm256_sub_pd(iy0,jy0);
265 dz00 = _mm256_sub_pd(iz0,jz0);
267 /* Calculate squared distance and things based on it */
268 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
270 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
272 /* Load parameters for j particles */
273 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
274 charge+jnrC+0,charge+jnrD+0);
276 /**************************
277 * CALCULATE INTERACTIONS *
278 **************************/
280 r00 = _mm256_mul_pd(rsq00,rinv00);
281 r00 = _mm256_andnot_pd(dummy_mask,r00);
283 /* Compute parameters for interactions between i and j atoms */
284 qq00 = _mm256_mul_pd(iq0,jq0);
286 /* Calculate table index by multiplying r with table scale and truncate to integer */
287 rt = _mm256_mul_pd(r00,vftabscale);
288 vfitab = _mm256_cvttpd_epi32(rt);
289 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
290 vfitab = _mm_slli_epi32(vfitab,2);
292 /* CUBIC SPLINE TABLE ELECTROSTATICS */
293 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
294 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
295 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
296 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
297 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
298 Heps = _mm256_mul_pd(vfeps,H);
299 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
300 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
301 velec = _mm256_mul_pd(qq00,VV);
302 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
303 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq00,FF),_mm256_mul_pd(vftabscale,rinv00)));
305 /* Update potential sum for this i atom from the interaction with this j atom. */
306 velec = _mm256_andnot_pd(dummy_mask,velec);
307 velecsum = _mm256_add_pd(velecsum,velec);
311 fscal = _mm256_andnot_pd(dummy_mask,fscal);
313 /* Calculate temporary vectorial force */
314 tx = _mm256_mul_pd(fscal,dx00);
315 ty = _mm256_mul_pd(fscal,dy00);
316 tz = _mm256_mul_pd(fscal,dz00);
318 /* Update vectorial force */
319 fix0 = _mm256_add_pd(fix0,tx);
320 fiy0 = _mm256_add_pd(fiy0,ty);
321 fiz0 = _mm256_add_pd(fiz0,tz);
323 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
324 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
325 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
326 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
327 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
329 /* Inner loop uses 44 flops */
332 /* End of innermost loop */
334 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
335 f+i_coord_offset,fshift+i_shift_offset);
338 /* Update potential energies */
339 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
341 /* Increment number of inner iterations */
342 inneriter += j_index_end - j_index_start;
344 /* Outer loop uses 8 flops */
347 /* Increment number of outer iterations */
350 /* Update outer/inner flops */
352 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*8 + inneriter*44);
355 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwNone_GeomP1P1_F_avx_256_double
356 * Electrostatics interaction: CubicSplineTable
357 * VdW interaction: None
358 * Geometry: Particle-Particle
359 * Calculate force/pot: Force
362 nb_kernel_ElecCSTab_VdwNone_GeomP1P1_F_avx_256_double
363 (t_nblist * gmx_restrict nlist,
364 rvec * gmx_restrict xx,
365 rvec * gmx_restrict ff,
366 t_forcerec * gmx_restrict fr,
367 t_mdatoms * gmx_restrict mdatoms,
368 nb_kernel_data_t * gmx_restrict kernel_data,
369 t_nrnb * gmx_restrict nrnb)
371 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
372 * just 0 for non-waters.
373 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
374 * jnr indices corresponding to data put in the four positions in the SIMD register.
376 int i_shift_offset,i_coord_offset,outeriter,inneriter;
377 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
378 int jnrA,jnrB,jnrC,jnrD;
379 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
380 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
381 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
382 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
384 real *shiftvec,*fshift,*x,*f;
385 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
387 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
388 real * vdwioffsetptr0;
389 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
390 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
391 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
392 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
393 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
396 __m128i ifour = _mm_set1_epi32(4);
397 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
399 __m256d dummy_mask,cutoff_mask;
400 __m128 tmpmask0,tmpmask1;
401 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
402 __m256d one = _mm256_set1_pd(1.0);
403 __m256d two = _mm256_set1_pd(2.0);
409 jindex = nlist->jindex;
411 shiftidx = nlist->shift;
413 shiftvec = fr->shift_vec[0];
414 fshift = fr->fshift[0];
415 facel = _mm256_set1_pd(fr->epsfac);
416 charge = mdatoms->chargeA;
418 vftab = kernel_data->table_elec->data;
419 vftabscale = _mm256_set1_pd(kernel_data->table_elec->scale);
421 /* Avoid stupid compiler warnings */
422 jnrA = jnrB = jnrC = jnrD = 0;
431 for(iidx=0;iidx<4*DIM;iidx++)
436 /* Start outer loop over neighborlists */
437 for(iidx=0; iidx<nri; iidx++)
439 /* Load shift vector for this list */
440 i_shift_offset = DIM*shiftidx[iidx];
442 /* Load limits for loop over neighbors */
443 j_index_start = jindex[iidx];
444 j_index_end = jindex[iidx+1];
446 /* Get outer coordinate index */
448 i_coord_offset = DIM*inr;
450 /* Load i particle coords and add shift vector */
451 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
453 fix0 = _mm256_setzero_pd();
454 fiy0 = _mm256_setzero_pd();
455 fiz0 = _mm256_setzero_pd();
457 /* Load parameters for i particles */
458 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
460 /* Start inner kernel loop */
461 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
464 /* Get j neighbor index, and coordinate index */
469 j_coord_offsetA = DIM*jnrA;
470 j_coord_offsetB = DIM*jnrB;
471 j_coord_offsetC = DIM*jnrC;
472 j_coord_offsetD = DIM*jnrD;
474 /* load j atom coordinates */
475 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
476 x+j_coord_offsetC,x+j_coord_offsetD,
479 /* Calculate displacement vector */
480 dx00 = _mm256_sub_pd(ix0,jx0);
481 dy00 = _mm256_sub_pd(iy0,jy0);
482 dz00 = _mm256_sub_pd(iz0,jz0);
484 /* Calculate squared distance and things based on it */
485 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
487 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
489 /* Load parameters for j particles */
490 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
491 charge+jnrC+0,charge+jnrD+0);
493 /**************************
494 * CALCULATE INTERACTIONS *
495 **************************/
497 r00 = _mm256_mul_pd(rsq00,rinv00);
499 /* Compute parameters for interactions between i and j atoms */
500 qq00 = _mm256_mul_pd(iq0,jq0);
502 /* Calculate table index by multiplying r with table scale and truncate to integer */
503 rt = _mm256_mul_pd(r00,vftabscale);
504 vfitab = _mm256_cvttpd_epi32(rt);
505 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
506 vfitab = _mm_slli_epi32(vfitab,2);
508 /* CUBIC SPLINE TABLE ELECTROSTATICS */
509 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
510 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
511 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
512 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
513 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
514 Heps = _mm256_mul_pd(vfeps,H);
515 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
516 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
517 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq00,FF),_mm256_mul_pd(vftabscale,rinv00)));
521 /* Calculate temporary vectorial force */
522 tx = _mm256_mul_pd(fscal,dx00);
523 ty = _mm256_mul_pd(fscal,dy00);
524 tz = _mm256_mul_pd(fscal,dz00);
526 /* Update vectorial force */
527 fix0 = _mm256_add_pd(fix0,tx);
528 fiy0 = _mm256_add_pd(fiy0,ty);
529 fiz0 = _mm256_add_pd(fiz0,tz);
531 fjptrA = f+j_coord_offsetA;
532 fjptrB = f+j_coord_offsetB;
533 fjptrC = f+j_coord_offsetC;
534 fjptrD = f+j_coord_offsetD;
535 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
537 /* Inner loop uses 39 flops */
543 /* Get j neighbor index, and coordinate index */
544 jnrlistA = jjnr[jidx];
545 jnrlistB = jjnr[jidx+1];
546 jnrlistC = jjnr[jidx+2];
547 jnrlistD = jjnr[jidx+3];
548 /* Sign of each element will be negative for non-real atoms.
549 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
550 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
552 tmpmask0 = gmx_mm_castsi128_pd(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
554 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
555 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
556 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
558 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
559 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
560 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
561 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
562 j_coord_offsetA = DIM*jnrA;
563 j_coord_offsetB = DIM*jnrB;
564 j_coord_offsetC = DIM*jnrC;
565 j_coord_offsetD = DIM*jnrD;
567 /* load j atom coordinates */
568 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
569 x+j_coord_offsetC,x+j_coord_offsetD,
572 /* Calculate displacement vector */
573 dx00 = _mm256_sub_pd(ix0,jx0);
574 dy00 = _mm256_sub_pd(iy0,jy0);
575 dz00 = _mm256_sub_pd(iz0,jz0);
577 /* Calculate squared distance and things based on it */
578 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
580 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
582 /* Load parameters for j particles */
583 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
584 charge+jnrC+0,charge+jnrD+0);
586 /**************************
587 * CALCULATE INTERACTIONS *
588 **************************/
590 r00 = _mm256_mul_pd(rsq00,rinv00);
591 r00 = _mm256_andnot_pd(dummy_mask,r00);
593 /* Compute parameters for interactions between i and j atoms */
594 qq00 = _mm256_mul_pd(iq0,jq0);
596 /* Calculate table index by multiplying r with table scale and truncate to integer */
597 rt = _mm256_mul_pd(r00,vftabscale);
598 vfitab = _mm256_cvttpd_epi32(rt);
599 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
600 vfitab = _mm_slli_epi32(vfitab,2);
602 /* CUBIC SPLINE TABLE ELECTROSTATICS */
603 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
604 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
605 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
606 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
607 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
608 Heps = _mm256_mul_pd(vfeps,H);
609 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
610 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
611 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq00,FF),_mm256_mul_pd(vftabscale,rinv00)));
615 fscal = _mm256_andnot_pd(dummy_mask,fscal);
617 /* Calculate temporary vectorial force */
618 tx = _mm256_mul_pd(fscal,dx00);
619 ty = _mm256_mul_pd(fscal,dy00);
620 tz = _mm256_mul_pd(fscal,dz00);
622 /* Update vectorial force */
623 fix0 = _mm256_add_pd(fix0,tx);
624 fiy0 = _mm256_add_pd(fiy0,ty);
625 fiz0 = _mm256_add_pd(fiz0,tz);
627 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
628 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
629 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
630 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
631 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
633 /* Inner loop uses 40 flops */
636 /* End of innermost loop */
638 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
639 f+i_coord_offset,fshift+i_shift_offset);
641 /* Increment number of inner iterations */
642 inneriter += j_index_end - j_index_start;
644 /* Outer loop uses 7 flops */
647 /* Increment number of outer iterations */
650 /* Update outer/inner flops */
652 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*40);