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_ElecNone_VdwLJSh_GeomP1P1_VF_avx_256_double
38 * Electrostatics interaction: None
39 * VdW interaction: LennardJones
40 * Geometry: Particle-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecNone_VdwLJSh_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;
76 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
79 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
80 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
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];
99 vdwtype = mdatoms->typeA;
101 rcutoff_scalar = fr->rvdw;
102 rcutoff = _mm256_set1_pd(rcutoff_scalar);
103 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
105 sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
106 rvdw = _mm256_set1_pd(fr->rvdw);
108 /* Avoid stupid compiler warnings */
109 jnrA = jnrB = jnrC = jnrD = 0;
118 for(iidx=0;iidx<4*DIM;iidx++)
123 /* Start outer loop over neighborlists */
124 for(iidx=0; iidx<nri; iidx++)
126 /* Load shift vector for this list */
127 i_shift_offset = DIM*shiftidx[iidx];
129 /* Load limits for loop over neighbors */
130 j_index_start = jindex[iidx];
131 j_index_end = jindex[iidx+1];
133 /* Get outer coordinate index */
135 i_coord_offset = DIM*inr;
137 /* Load i particle coords and add shift vector */
138 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
140 fix0 = _mm256_setzero_pd();
141 fiy0 = _mm256_setzero_pd();
142 fiz0 = _mm256_setzero_pd();
144 /* Load parameters for i particles */
145 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
147 /* Reset potential sums */
148 vvdwsum = _mm256_setzero_pd();
150 /* Start inner kernel loop */
151 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
154 /* Get j neighbor index, and coordinate index */
159 j_coord_offsetA = DIM*jnrA;
160 j_coord_offsetB = DIM*jnrB;
161 j_coord_offsetC = DIM*jnrC;
162 j_coord_offsetD = DIM*jnrD;
164 /* load j atom coordinates */
165 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
166 x+j_coord_offsetC,x+j_coord_offsetD,
169 /* Calculate displacement vector */
170 dx00 = _mm256_sub_pd(ix0,jx0);
171 dy00 = _mm256_sub_pd(iy0,jy0);
172 dz00 = _mm256_sub_pd(iz0,jz0);
174 /* Calculate squared distance and things based on it */
175 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
177 rinvsq00 = gmx_mm256_inv_pd(rsq00);
179 /* Load parameters for j particles */
180 vdwjidx0A = 2*vdwtype[jnrA+0];
181 vdwjidx0B = 2*vdwtype[jnrB+0];
182 vdwjidx0C = 2*vdwtype[jnrC+0];
183 vdwjidx0D = 2*vdwtype[jnrD+0];
185 /**************************
186 * CALCULATE INTERACTIONS *
187 **************************/
189 if (gmx_mm256_any_lt(rsq00,rcutoff2))
192 /* Compute parameters for interactions between i and j atoms */
193 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
194 vdwioffsetptr0+vdwjidx0B,
195 vdwioffsetptr0+vdwjidx0C,
196 vdwioffsetptr0+vdwjidx0D,
199 /* LENNARD-JONES DISPERSION/REPULSION */
201 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
202 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
203 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
204 vvdw = _mm256_sub_pd(_mm256_mul_pd( _mm256_sub_pd(vvdw12 , _mm256_mul_pd(c12_00,_mm256_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
205 _mm256_mul_pd( _mm256_sub_pd(vvdw6,_mm256_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
206 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
208 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
210 /* Update potential sum for this i atom from the interaction with this j atom. */
211 vvdw = _mm256_and_pd(vvdw,cutoff_mask);
212 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
216 fscal = _mm256_and_pd(fscal,cutoff_mask);
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);
236 /* Inner loop uses 41 flops */
242 /* Get j neighbor index, and coordinate index */
243 jnrlistA = jjnr[jidx];
244 jnrlistB = jjnr[jidx+1];
245 jnrlistC = jjnr[jidx+2];
246 jnrlistD = jjnr[jidx+3];
247 /* Sign of each element will be negative for non-real atoms.
248 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
249 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
251 tmpmask0 = gmx_mm_castsi128_pd(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
253 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
254 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
255 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
257 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
258 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
259 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
260 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
261 j_coord_offsetA = DIM*jnrA;
262 j_coord_offsetB = DIM*jnrB;
263 j_coord_offsetC = DIM*jnrC;
264 j_coord_offsetD = DIM*jnrD;
266 /* load j atom coordinates */
267 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
268 x+j_coord_offsetC,x+j_coord_offsetD,
271 /* Calculate displacement vector */
272 dx00 = _mm256_sub_pd(ix0,jx0);
273 dy00 = _mm256_sub_pd(iy0,jy0);
274 dz00 = _mm256_sub_pd(iz0,jz0);
276 /* Calculate squared distance and things based on it */
277 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
279 rinvsq00 = gmx_mm256_inv_pd(rsq00);
281 /* Load parameters for j particles */
282 vdwjidx0A = 2*vdwtype[jnrA+0];
283 vdwjidx0B = 2*vdwtype[jnrB+0];
284 vdwjidx0C = 2*vdwtype[jnrC+0];
285 vdwjidx0D = 2*vdwtype[jnrD+0];
287 /**************************
288 * CALCULATE INTERACTIONS *
289 **************************/
291 if (gmx_mm256_any_lt(rsq00,rcutoff2))
294 /* Compute parameters for interactions between i and j atoms */
295 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
296 vdwioffsetptr0+vdwjidx0B,
297 vdwioffsetptr0+vdwjidx0C,
298 vdwioffsetptr0+vdwjidx0D,
301 /* LENNARD-JONES DISPERSION/REPULSION */
303 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
304 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
305 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
306 vvdw = _mm256_sub_pd(_mm256_mul_pd( _mm256_sub_pd(vvdw12 , _mm256_mul_pd(c12_00,_mm256_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
307 _mm256_mul_pd( _mm256_sub_pd(vvdw6,_mm256_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
308 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
310 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
312 /* Update potential sum for this i atom from the interaction with this j atom. */
313 vvdw = _mm256_and_pd(vvdw,cutoff_mask);
314 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
315 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
319 fscal = _mm256_and_pd(fscal,cutoff_mask);
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);
341 /* Inner loop uses 41 flops */
344 /* End of innermost loop */
346 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
347 f+i_coord_offset,fshift+i_shift_offset);
350 /* Update potential energies */
351 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
353 /* Increment number of inner iterations */
354 inneriter += j_index_end - j_index_start;
356 /* Outer loop uses 7 flops */
359 /* Increment number of outer iterations */
362 /* Update outer/inner flops */
364 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*7 + inneriter*41);
367 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwLJSh_GeomP1P1_F_avx_256_double
368 * Electrostatics interaction: None
369 * VdW interaction: LennardJones
370 * Geometry: Particle-Particle
371 * Calculate force/pot: Force
374 nb_kernel_ElecNone_VdwLJSh_GeomP1P1_F_avx_256_double
375 (t_nblist * gmx_restrict nlist,
376 rvec * gmx_restrict xx,
377 rvec * gmx_restrict ff,
378 t_forcerec * gmx_restrict fr,
379 t_mdatoms * gmx_restrict mdatoms,
380 nb_kernel_data_t * gmx_restrict kernel_data,
381 t_nrnb * gmx_restrict nrnb)
383 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
384 * just 0 for non-waters.
385 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
386 * jnr indices corresponding to data put in the four positions in the SIMD register.
388 int i_shift_offset,i_coord_offset,outeriter,inneriter;
389 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
390 int jnrA,jnrB,jnrC,jnrD;
391 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
392 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
393 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
394 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
396 real *shiftvec,*fshift,*x,*f;
397 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
399 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
400 real * vdwioffsetptr0;
401 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
402 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
403 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
404 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
406 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
409 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
410 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
411 __m256d dummy_mask,cutoff_mask;
412 __m128 tmpmask0,tmpmask1;
413 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
414 __m256d one = _mm256_set1_pd(1.0);
415 __m256d two = _mm256_set1_pd(2.0);
421 jindex = nlist->jindex;
423 shiftidx = nlist->shift;
425 shiftvec = fr->shift_vec[0];
426 fshift = fr->fshift[0];
427 nvdwtype = fr->ntype;
429 vdwtype = mdatoms->typeA;
431 rcutoff_scalar = fr->rvdw;
432 rcutoff = _mm256_set1_pd(rcutoff_scalar);
433 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
435 sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
436 rvdw = _mm256_set1_pd(fr->rvdw);
438 /* Avoid stupid compiler warnings */
439 jnrA = jnrB = jnrC = jnrD = 0;
448 for(iidx=0;iidx<4*DIM;iidx++)
453 /* Start outer loop over neighborlists */
454 for(iidx=0; iidx<nri; iidx++)
456 /* Load shift vector for this list */
457 i_shift_offset = DIM*shiftidx[iidx];
459 /* Load limits for loop over neighbors */
460 j_index_start = jindex[iidx];
461 j_index_end = jindex[iidx+1];
463 /* Get outer coordinate index */
465 i_coord_offset = DIM*inr;
467 /* Load i particle coords and add shift vector */
468 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
470 fix0 = _mm256_setzero_pd();
471 fiy0 = _mm256_setzero_pd();
472 fiz0 = _mm256_setzero_pd();
474 /* Load parameters for i particles */
475 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
477 /* Start inner kernel loop */
478 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
481 /* Get j neighbor index, and coordinate index */
486 j_coord_offsetA = DIM*jnrA;
487 j_coord_offsetB = DIM*jnrB;
488 j_coord_offsetC = DIM*jnrC;
489 j_coord_offsetD = DIM*jnrD;
491 /* load j atom coordinates */
492 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
493 x+j_coord_offsetC,x+j_coord_offsetD,
496 /* Calculate displacement vector */
497 dx00 = _mm256_sub_pd(ix0,jx0);
498 dy00 = _mm256_sub_pd(iy0,jy0);
499 dz00 = _mm256_sub_pd(iz0,jz0);
501 /* Calculate squared distance and things based on it */
502 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
504 rinvsq00 = gmx_mm256_inv_pd(rsq00);
506 /* Load parameters for j particles */
507 vdwjidx0A = 2*vdwtype[jnrA+0];
508 vdwjidx0B = 2*vdwtype[jnrB+0];
509 vdwjidx0C = 2*vdwtype[jnrC+0];
510 vdwjidx0D = 2*vdwtype[jnrD+0];
512 /**************************
513 * CALCULATE INTERACTIONS *
514 **************************/
516 if (gmx_mm256_any_lt(rsq00,rcutoff2))
519 /* Compute parameters for interactions between i and j atoms */
520 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
521 vdwioffsetptr0+vdwjidx0B,
522 vdwioffsetptr0+vdwjidx0C,
523 vdwioffsetptr0+vdwjidx0D,
526 /* LENNARD-JONES DISPERSION/REPULSION */
528 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
529 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
531 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
535 fscal = _mm256_and_pd(fscal,cutoff_mask);
537 /* Calculate temporary vectorial force */
538 tx = _mm256_mul_pd(fscal,dx00);
539 ty = _mm256_mul_pd(fscal,dy00);
540 tz = _mm256_mul_pd(fscal,dz00);
542 /* Update vectorial force */
543 fix0 = _mm256_add_pd(fix0,tx);
544 fiy0 = _mm256_add_pd(fiy0,ty);
545 fiz0 = _mm256_add_pd(fiz0,tz);
547 fjptrA = f+j_coord_offsetA;
548 fjptrB = f+j_coord_offsetB;
549 fjptrC = f+j_coord_offsetC;
550 fjptrD = f+j_coord_offsetD;
551 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
555 /* Inner loop uses 30 flops */
561 /* Get j neighbor index, and coordinate index */
562 jnrlistA = jjnr[jidx];
563 jnrlistB = jjnr[jidx+1];
564 jnrlistC = jjnr[jidx+2];
565 jnrlistD = jjnr[jidx+3];
566 /* Sign of each element will be negative for non-real atoms.
567 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
568 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
570 tmpmask0 = gmx_mm_castsi128_pd(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
572 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
573 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
574 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
576 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
577 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
578 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
579 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
580 j_coord_offsetA = DIM*jnrA;
581 j_coord_offsetB = DIM*jnrB;
582 j_coord_offsetC = DIM*jnrC;
583 j_coord_offsetD = DIM*jnrD;
585 /* load j atom coordinates */
586 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
587 x+j_coord_offsetC,x+j_coord_offsetD,
590 /* Calculate displacement vector */
591 dx00 = _mm256_sub_pd(ix0,jx0);
592 dy00 = _mm256_sub_pd(iy0,jy0);
593 dz00 = _mm256_sub_pd(iz0,jz0);
595 /* Calculate squared distance and things based on it */
596 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
598 rinvsq00 = gmx_mm256_inv_pd(rsq00);
600 /* Load parameters for j particles */
601 vdwjidx0A = 2*vdwtype[jnrA+0];
602 vdwjidx0B = 2*vdwtype[jnrB+0];
603 vdwjidx0C = 2*vdwtype[jnrC+0];
604 vdwjidx0D = 2*vdwtype[jnrD+0];
606 /**************************
607 * CALCULATE INTERACTIONS *
608 **************************/
610 if (gmx_mm256_any_lt(rsq00,rcutoff2))
613 /* Compute parameters for interactions between i and j atoms */
614 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
615 vdwioffsetptr0+vdwjidx0B,
616 vdwioffsetptr0+vdwjidx0C,
617 vdwioffsetptr0+vdwjidx0D,
620 /* LENNARD-JONES DISPERSION/REPULSION */
622 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
623 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
625 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
629 fscal = _mm256_and_pd(fscal,cutoff_mask);
631 fscal = _mm256_andnot_pd(dummy_mask,fscal);
633 /* Calculate temporary vectorial force */
634 tx = _mm256_mul_pd(fscal,dx00);
635 ty = _mm256_mul_pd(fscal,dy00);
636 tz = _mm256_mul_pd(fscal,dz00);
638 /* Update vectorial force */
639 fix0 = _mm256_add_pd(fix0,tx);
640 fiy0 = _mm256_add_pd(fiy0,ty);
641 fiz0 = _mm256_add_pd(fiz0,tz);
643 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
644 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
645 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
646 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
647 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
651 /* Inner loop uses 30 flops */
654 /* End of innermost loop */
656 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
657 f+i_coord_offset,fshift+i_shift_offset);
659 /* Increment number of inner iterations */
660 inneriter += j_index_end - j_index_start;
662 /* Outer loop uses 6 flops */
665 /* Increment number of outer iterations */
668 /* Update outer/inner flops */
670 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*6 + inneriter*30);