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_VdwLJ_GeomP1P1_VF_avx_256_double
38 * Electrostatics interaction: Coulomb
39 * VdW interaction: LennardJones
40 * Geometry: Particle-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecCoul_VdwLJ_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 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
81 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
82 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
83 __m256d dummy_mask,cutoff_mask;
84 __m128 tmpmask0,tmpmask1;
85 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
86 __m256d one = _mm256_set1_pd(1.0);
87 __m256d two = _mm256_set1_pd(2.0);
93 jindex = nlist->jindex;
95 shiftidx = nlist->shift;
97 shiftvec = fr->shift_vec[0];
98 fshift = fr->fshift[0];
99 facel = _mm256_set1_pd(fr->epsfac);
100 charge = mdatoms->chargeA;
101 nvdwtype = fr->ntype;
103 vdwtype = mdatoms->typeA;
105 /* Avoid stupid compiler warnings */
106 jnrA = jnrB = jnrC = jnrD = 0;
115 for(iidx=0;iidx<4*DIM;iidx++)
120 /* Start outer loop over neighborlists */
121 for(iidx=0; iidx<nri; iidx++)
123 /* Load shift vector for this list */
124 i_shift_offset = DIM*shiftidx[iidx];
126 /* Load limits for loop over neighbors */
127 j_index_start = jindex[iidx];
128 j_index_end = jindex[iidx+1];
130 /* Get outer coordinate index */
132 i_coord_offset = DIM*inr;
134 /* Load i particle coords and add shift vector */
135 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
137 fix0 = _mm256_setzero_pd();
138 fiy0 = _mm256_setzero_pd();
139 fiz0 = _mm256_setzero_pd();
141 /* Load parameters for i particles */
142 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
143 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
145 /* Reset potential sums */
146 velecsum = _mm256_setzero_pd();
147 vvdwsum = _mm256_setzero_pd();
149 /* Start inner kernel loop */
150 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
153 /* Get j neighbor index, and coordinate index */
158 j_coord_offsetA = DIM*jnrA;
159 j_coord_offsetB = DIM*jnrB;
160 j_coord_offsetC = DIM*jnrC;
161 j_coord_offsetD = DIM*jnrD;
163 /* load j atom coordinates */
164 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
165 x+j_coord_offsetC,x+j_coord_offsetD,
168 /* Calculate displacement vector */
169 dx00 = _mm256_sub_pd(ix0,jx0);
170 dy00 = _mm256_sub_pd(iy0,jy0);
171 dz00 = _mm256_sub_pd(iz0,jz0);
173 /* Calculate squared distance and things based on it */
174 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
176 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
178 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
180 /* Load parameters for j particles */
181 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
182 charge+jnrC+0,charge+jnrD+0);
183 vdwjidx0A = 2*vdwtype[jnrA+0];
184 vdwjidx0B = 2*vdwtype[jnrB+0];
185 vdwjidx0C = 2*vdwtype[jnrC+0];
186 vdwjidx0D = 2*vdwtype[jnrD+0];
188 /**************************
189 * CALCULATE INTERACTIONS *
190 **************************/
192 /* Compute parameters for interactions between i and j atoms */
193 qq00 = _mm256_mul_pd(iq0,jq0);
194 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
195 vdwioffsetptr0+vdwjidx0B,
196 vdwioffsetptr0+vdwjidx0C,
197 vdwioffsetptr0+vdwjidx0D,
200 /* COULOMB ELECTROSTATICS */
201 velec = _mm256_mul_pd(qq00,rinv00);
202 felec = _mm256_mul_pd(velec,rinvsq00);
204 /* LENNARD-JONES DISPERSION/REPULSION */
206 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
207 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
208 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
209 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
210 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
212 /* Update potential sum for this i atom from the interaction with this j atom. */
213 velecsum = _mm256_add_pd(velecsum,velec);
214 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
216 fscal = _mm256_add_pd(felec,fvdw);
218 /* Calculate temporary vectorial force */
219 tx = _mm256_mul_pd(fscal,dx00);
220 ty = _mm256_mul_pd(fscal,dy00);
221 tz = _mm256_mul_pd(fscal,dz00);
223 /* Update vectorial force */
224 fix0 = _mm256_add_pd(fix0,tx);
225 fiy0 = _mm256_add_pd(fiy0,ty);
226 fiz0 = _mm256_add_pd(fiz0,tz);
228 fjptrA = f+j_coord_offsetA;
229 fjptrB = f+j_coord_offsetB;
230 fjptrC = f+j_coord_offsetC;
231 fjptrD = f+j_coord_offsetD;
232 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
234 /* Inner loop uses 39 flops */
240 /* Get j neighbor index, and coordinate index */
241 jnrlistA = jjnr[jidx];
242 jnrlistB = jjnr[jidx+1];
243 jnrlistC = jjnr[jidx+2];
244 jnrlistD = jjnr[jidx+3];
245 /* Sign of each element will be negative for non-real atoms.
246 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
247 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
249 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
251 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
252 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
253 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
255 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
256 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
257 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
258 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
259 j_coord_offsetA = DIM*jnrA;
260 j_coord_offsetB = DIM*jnrB;
261 j_coord_offsetC = DIM*jnrC;
262 j_coord_offsetD = DIM*jnrD;
264 /* load j atom coordinates */
265 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
266 x+j_coord_offsetC,x+j_coord_offsetD,
269 /* Calculate displacement vector */
270 dx00 = _mm256_sub_pd(ix0,jx0);
271 dy00 = _mm256_sub_pd(iy0,jy0);
272 dz00 = _mm256_sub_pd(iz0,jz0);
274 /* Calculate squared distance and things based on it */
275 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
277 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
279 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
281 /* Load parameters for j particles */
282 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
283 charge+jnrC+0,charge+jnrD+0);
284 vdwjidx0A = 2*vdwtype[jnrA+0];
285 vdwjidx0B = 2*vdwtype[jnrB+0];
286 vdwjidx0C = 2*vdwtype[jnrC+0];
287 vdwjidx0D = 2*vdwtype[jnrD+0];
289 /**************************
290 * CALCULATE INTERACTIONS *
291 **************************/
293 /* Compute parameters for interactions between i and j atoms */
294 qq00 = _mm256_mul_pd(iq0,jq0);
295 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
296 vdwioffsetptr0+vdwjidx0B,
297 vdwioffsetptr0+vdwjidx0C,
298 vdwioffsetptr0+vdwjidx0D,
301 /* COULOMB ELECTROSTATICS */
302 velec = _mm256_mul_pd(qq00,rinv00);
303 felec = _mm256_mul_pd(velec,rinvsq00);
305 /* LENNARD-JONES DISPERSION/REPULSION */
307 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
308 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
309 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
310 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
311 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
313 /* Update potential sum for this i atom from the interaction with this j atom. */
314 velec = _mm256_andnot_pd(dummy_mask,velec);
315 velecsum = _mm256_add_pd(velecsum,velec);
316 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
317 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
319 fscal = _mm256_add_pd(felec,fvdw);
321 fscal = _mm256_andnot_pd(dummy_mask,fscal);
323 /* Calculate temporary vectorial force */
324 tx = _mm256_mul_pd(fscal,dx00);
325 ty = _mm256_mul_pd(fscal,dy00);
326 tz = _mm256_mul_pd(fscal,dz00);
328 /* Update vectorial force */
329 fix0 = _mm256_add_pd(fix0,tx);
330 fiy0 = _mm256_add_pd(fiy0,ty);
331 fiz0 = _mm256_add_pd(fiz0,tz);
333 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
334 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
335 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
336 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
337 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
339 /* Inner loop uses 39 flops */
342 /* End of innermost loop */
344 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
345 f+i_coord_offset,fshift+i_shift_offset);
348 /* Update potential energies */
349 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
350 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
352 /* Increment number of inner iterations */
353 inneriter += j_index_end - j_index_start;
355 /* Outer loop uses 9 flops */
358 /* Increment number of outer iterations */
361 /* Update outer/inner flops */
363 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*39);
366 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomP1P1_F_avx_256_double
367 * Electrostatics interaction: Coulomb
368 * VdW interaction: LennardJones
369 * Geometry: Particle-Particle
370 * Calculate force/pot: Force
373 nb_kernel_ElecCoul_VdwLJ_GeomP1P1_F_avx_256_double
374 (t_nblist * gmx_restrict nlist,
375 rvec * gmx_restrict xx,
376 rvec * gmx_restrict ff,
377 t_forcerec * gmx_restrict fr,
378 t_mdatoms * gmx_restrict mdatoms,
379 nb_kernel_data_t * gmx_restrict kernel_data,
380 t_nrnb * gmx_restrict nrnb)
382 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
383 * just 0 for non-waters.
384 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
385 * jnr indices corresponding to data put in the four positions in the SIMD register.
387 int i_shift_offset,i_coord_offset,outeriter,inneriter;
388 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
389 int jnrA,jnrB,jnrC,jnrD;
390 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
391 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
392 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
393 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
395 real *shiftvec,*fshift,*x,*f;
396 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
398 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
399 real * vdwioffsetptr0;
400 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
401 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
402 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
403 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
404 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
407 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
410 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
411 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
412 __m256d dummy_mask,cutoff_mask;
413 __m128 tmpmask0,tmpmask1;
414 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
415 __m256d one = _mm256_set1_pd(1.0);
416 __m256d two = _mm256_set1_pd(2.0);
422 jindex = nlist->jindex;
424 shiftidx = nlist->shift;
426 shiftvec = fr->shift_vec[0];
427 fshift = fr->fshift[0];
428 facel = _mm256_set1_pd(fr->epsfac);
429 charge = mdatoms->chargeA;
430 nvdwtype = fr->ntype;
432 vdwtype = mdatoms->typeA;
434 /* Avoid stupid compiler warnings */
435 jnrA = jnrB = jnrC = jnrD = 0;
444 for(iidx=0;iidx<4*DIM;iidx++)
449 /* Start outer loop over neighborlists */
450 for(iidx=0; iidx<nri; iidx++)
452 /* Load shift vector for this list */
453 i_shift_offset = DIM*shiftidx[iidx];
455 /* Load limits for loop over neighbors */
456 j_index_start = jindex[iidx];
457 j_index_end = jindex[iidx+1];
459 /* Get outer coordinate index */
461 i_coord_offset = DIM*inr;
463 /* Load i particle coords and add shift vector */
464 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
466 fix0 = _mm256_setzero_pd();
467 fiy0 = _mm256_setzero_pd();
468 fiz0 = _mm256_setzero_pd();
470 /* Load parameters for i particles */
471 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
472 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
474 /* Start inner kernel loop */
475 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
478 /* Get j neighbor index, and coordinate index */
483 j_coord_offsetA = DIM*jnrA;
484 j_coord_offsetB = DIM*jnrB;
485 j_coord_offsetC = DIM*jnrC;
486 j_coord_offsetD = DIM*jnrD;
488 /* load j atom coordinates */
489 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
490 x+j_coord_offsetC,x+j_coord_offsetD,
493 /* Calculate displacement vector */
494 dx00 = _mm256_sub_pd(ix0,jx0);
495 dy00 = _mm256_sub_pd(iy0,jy0);
496 dz00 = _mm256_sub_pd(iz0,jz0);
498 /* Calculate squared distance and things based on it */
499 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
501 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
503 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
505 /* Load parameters for j particles */
506 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
507 charge+jnrC+0,charge+jnrD+0);
508 vdwjidx0A = 2*vdwtype[jnrA+0];
509 vdwjidx0B = 2*vdwtype[jnrB+0];
510 vdwjidx0C = 2*vdwtype[jnrC+0];
511 vdwjidx0D = 2*vdwtype[jnrD+0];
513 /**************************
514 * CALCULATE INTERACTIONS *
515 **************************/
517 /* Compute parameters for interactions between i and j atoms */
518 qq00 = _mm256_mul_pd(iq0,jq0);
519 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
520 vdwioffsetptr0+vdwjidx0B,
521 vdwioffsetptr0+vdwjidx0C,
522 vdwioffsetptr0+vdwjidx0D,
525 /* COULOMB ELECTROSTATICS */
526 velec = _mm256_mul_pd(qq00,rinv00);
527 felec = _mm256_mul_pd(velec,rinvsq00);
529 /* LENNARD-JONES DISPERSION/REPULSION */
531 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
532 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
534 fscal = _mm256_add_pd(felec,fvdw);
536 /* Calculate temporary vectorial force */
537 tx = _mm256_mul_pd(fscal,dx00);
538 ty = _mm256_mul_pd(fscal,dy00);
539 tz = _mm256_mul_pd(fscal,dz00);
541 /* Update vectorial force */
542 fix0 = _mm256_add_pd(fix0,tx);
543 fiy0 = _mm256_add_pd(fiy0,ty);
544 fiz0 = _mm256_add_pd(fiz0,tz);
546 fjptrA = f+j_coord_offsetA;
547 fjptrB = f+j_coord_offsetB;
548 fjptrC = f+j_coord_offsetC;
549 fjptrD = f+j_coord_offsetD;
550 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
552 /* Inner loop uses 33 flops */
558 /* Get j neighbor index, and coordinate index */
559 jnrlistA = jjnr[jidx];
560 jnrlistB = jjnr[jidx+1];
561 jnrlistC = jjnr[jidx+2];
562 jnrlistD = jjnr[jidx+3];
563 /* Sign of each element will be negative for non-real atoms.
564 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
565 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
567 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
569 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
570 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
571 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
573 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
574 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
575 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
576 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
577 j_coord_offsetA = DIM*jnrA;
578 j_coord_offsetB = DIM*jnrB;
579 j_coord_offsetC = DIM*jnrC;
580 j_coord_offsetD = DIM*jnrD;
582 /* load j atom coordinates */
583 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
584 x+j_coord_offsetC,x+j_coord_offsetD,
587 /* Calculate displacement vector */
588 dx00 = _mm256_sub_pd(ix0,jx0);
589 dy00 = _mm256_sub_pd(iy0,jy0);
590 dz00 = _mm256_sub_pd(iz0,jz0);
592 /* Calculate squared distance and things based on it */
593 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
595 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
597 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
599 /* Load parameters for j particles */
600 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
601 charge+jnrC+0,charge+jnrD+0);
602 vdwjidx0A = 2*vdwtype[jnrA+0];
603 vdwjidx0B = 2*vdwtype[jnrB+0];
604 vdwjidx0C = 2*vdwtype[jnrC+0];
605 vdwjidx0D = 2*vdwtype[jnrD+0];
607 /**************************
608 * CALCULATE INTERACTIONS *
609 **************************/
611 /* Compute parameters for interactions between i and j atoms */
612 qq00 = _mm256_mul_pd(iq0,jq0);
613 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
614 vdwioffsetptr0+vdwjidx0B,
615 vdwioffsetptr0+vdwjidx0C,
616 vdwioffsetptr0+vdwjidx0D,
619 /* COULOMB ELECTROSTATICS */
620 velec = _mm256_mul_pd(qq00,rinv00);
621 felec = _mm256_mul_pd(velec,rinvsq00);
623 /* LENNARD-JONES DISPERSION/REPULSION */
625 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
626 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
628 fscal = _mm256_add_pd(felec,fvdw);
630 fscal = _mm256_andnot_pd(dummy_mask,fscal);
632 /* Calculate temporary vectorial force */
633 tx = _mm256_mul_pd(fscal,dx00);
634 ty = _mm256_mul_pd(fscal,dy00);
635 tz = _mm256_mul_pd(fscal,dz00);
637 /* Update vectorial force */
638 fix0 = _mm256_add_pd(fix0,tx);
639 fiy0 = _mm256_add_pd(fiy0,ty);
640 fiz0 = _mm256_add_pd(fiz0,tz);
642 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
643 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
644 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
645 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
646 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
648 /* Inner loop uses 33 flops */
651 /* End of innermost loop */
653 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
654 f+i_coord_offset,fshift+i_shift_offset);
656 /* Increment number of inner iterations */
657 inneriter += j_index_end - j_index_start;
659 /* Outer loop uses 7 flops */
662 /* Increment number of outer iterations */
665 /* Update outer/inner flops */
667 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*33);