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_ElecRFCut_VdwLJSh_GeomP1P1_VF_avx_256_double
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: LennardJones
40 * Geometry: Particle-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRFCut_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;
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 krf = _mm256_set1_pd(fr->ic->k_rf);
102 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
103 crf = _mm256_set1_pd(fr->ic->c_rf);
104 nvdwtype = fr->ntype;
106 vdwtype = mdatoms->typeA;
108 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
109 rcutoff_scalar = fr->rcoulomb;
110 rcutoff = _mm256_set1_pd(rcutoff_scalar);
111 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
113 sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
114 rvdw = _mm256_set1_pd(fr->rvdw);
116 /* Avoid stupid compiler warnings */
117 jnrA = jnrB = jnrC = jnrD = 0;
126 for(iidx=0;iidx<4*DIM;iidx++)
131 /* Start outer loop over neighborlists */
132 for(iidx=0; iidx<nri; iidx++)
134 /* Load shift vector for this list */
135 i_shift_offset = DIM*shiftidx[iidx];
137 /* Load limits for loop over neighbors */
138 j_index_start = jindex[iidx];
139 j_index_end = jindex[iidx+1];
141 /* Get outer coordinate index */
143 i_coord_offset = DIM*inr;
145 /* Load i particle coords and add shift vector */
146 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
148 fix0 = _mm256_setzero_pd();
149 fiy0 = _mm256_setzero_pd();
150 fiz0 = _mm256_setzero_pd();
152 /* Load parameters for i particles */
153 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
154 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
156 /* Reset potential sums */
157 velecsum = _mm256_setzero_pd();
158 vvdwsum = _mm256_setzero_pd();
160 /* Start inner kernel loop */
161 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
164 /* Get j neighbor index, and coordinate index */
169 j_coord_offsetA = DIM*jnrA;
170 j_coord_offsetB = DIM*jnrB;
171 j_coord_offsetC = DIM*jnrC;
172 j_coord_offsetD = DIM*jnrD;
174 /* load j atom coordinates */
175 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
176 x+j_coord_offsetC,x+j_coord_offsetD,
179 /* Calculate displacement vector */
180 dx00 = _mm256_sub_pd(ix0,jx0);
181 dy00 = _mm256_sub_pd(iy0,jy0);
182 dz00 = _mm256_sub_pd(iz0,jz0);
184 /* Calculate squared distance and things based on it */
185 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
187 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
189 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
191 /* Load parameters for j particles */
192 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
193 charge+jnrC+0,charge+jnrD+0);
194 vdwjidx0A = 2*vdwtype[jnrA+0];
195 vdwjidx0B = 2*vdwtype[jnrB+0];
196 vdwjidx0C = 2*vdwtype[jnrC+0];
197 vdwjidx0D = 2*vdwtype[jnrD+0];
199 /**************************
200 * CALCULATE INTERACTIONS *
201 **************************/
203 if (gmx_mm256_any_lt(rsq00,rcutoff2))
206 /* Compute parameters for interactions between i and j atoms */
207 qq00 = _mm256_mul_pd(iq0,jq0);
208 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
209 vdwioffsetptr0+vdwjidx0B,
210 vdwioffsetptr0+vdwjidx0C,
211 vdwioffsetptr0+vdwjidx0D,
214 /* REACTION-FIELD ELECTROSTATICS */
215 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
216 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
218 /* LENNARD-JONES DISPERSION/REPULSION */
220 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
221 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
222 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
223 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) ,
224 _mm256_mul_pd( _mm256_sub_pd(vvdw6,_mm256_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
225 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
227 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
229 /* Update potential sum for this i atom from the interaction with this j atom. */
230 velec = _mm256_and_pd(velec,cutoff_mask);
231 velecsum = _mm256_add_pd(velecsum,velec);
232 vvdw = _mm256_and_pd(vvdw,cutoff_mask);
233 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
235 fscal = _mm256_add_pd(felec,fvdw);
237 fscal = _mm256_and_pd(fscal,cutoff_mask);
239 /* Calculate temporary vectorial force */
240 tx = _mm256_mul_pd(fscal,dx00);
241 ty = _mm256_mul_pd(fscal,dy00);
242 tz = _mm256_mul_pd(fscal,dz00);
244 /* Update vectorial force */
245 fix0 = _mm256_add_pd(fix0,tx);
246 fiy0 = _mm256_add_pd(fiy0,ty);
247 fiz0 = _mm256_add_pd(fiz0,tz);
249 fjptrA = f+j_coord_offsetA;
250 fjptrB = f+j_coord_offsetB;
251 fjptrC = f+j_coord_offsetC;
252 fjptrD = f+j_coord_offsetD;
253 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
257 /* Inner loop uses 54 flops */
263 /* Get j neighbor index, and coordinate index */
264 jnrlistA = jjnr[jidx];
265 jnrlistB = jjnr[jidx+1];
266 jnrlistC = jjnr[jidx+2];
267 jnrlistD = jjnr[jidx+3];
268 /* Sign of each element will be negative for non-real atoms.
269 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
270 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
272 tmpmask0 = gmx_mm_castsi128_pd(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
274 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
275 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
276 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
278 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
279 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
280 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
281 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
282 j_coord_offsetA = DIM*jnrA;
283 j_coord_offsetB = DIM*jnrB;
284 j_coord_offsetC = DIM*jnrC;
285 j_coord_offsetD = DIM*jnrD;
287 /* load j atom coordinates */
288 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
289 x+j_coord_offsetC,x+j_coord_offsetD,
292 /* Calculate displacement vector */
293 dx00 = _mm256_sub_pd(ix0,jx0);
294 dy00 = _mm256_sub_pd(iy0,jy0);
295 dz00 = _mm256_sub_pd(iz0,jz0);
297 /* Calculate squared distance and things based on it */
298 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
300 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
302 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
304 /* Load parameters for j particles */
305 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
306 charge+jnrC+0,charge+jnrD+0);
307 vdwjidx0A = 2*vdwtype[jnrA+0];
308 vdwjidx0B = 2*vdwtype[jnrB+0];
309 vdwjidx0C = 2*vdwtype[jnrC+0];
310 vdwjidx0D = 2*vdwtype[jnrD+0];
312 /**************************
313 * CALCULATE INTERACTIONS *
314 **************************/
316 if (gmx_mm256_any_lt(rsq00,rcutoff2))
319 /* Compute parameters for interactions between i and j atoms */
320 qq00 = _mm256_mul_pd(iq0,jq0);
321 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
322 vdwioffsetptr0+vdwjidx0B,
323 vdwioffsetptr0+vdwjidx0C,
324 vdwioffsetptr0+vdwjidx0D,
327 /* REACTION-FIELD ELECTROSTATICS */
328 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
329 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
331 /* LENNARD-JONES DISPERSION/REPULSION */
333 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
334 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
335 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
336 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) ,
337 _mm256_mul_pd( _mm256_sub_pd(vvdw6,_mm256_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
338 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
340 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
342 /* Update potential sum for this i atom from the interaction with this j atom. */
343 velec = _mm256_and_pd(velec,cutoff_mask);
344 velec = _mm256_andnot_pd(dummy_mask,velec);
345 velecsum = _mm256_add_pd(velecsum,velec);
346 vvdw = _mm256_and_pd(vvdw,cutoff_mask);
347 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
348 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
350 fscal = _mm256_add_pd(felec,fvdw);
352 fscal = _mm256_and_pd(fscal,cutoff_mask);
354 fscal = _mm256_andnot_pd(dummy_mask,fscal);
356 /* Calculate temporary vectorial force */
357 tx = _mm256_mul_pd(fscal,dx00);
358 ty = _mm256_mul_pd(fscal,dy00);
359 tz = _mm256_mul_pd(fscal,dz00);
361 /* Update vectorial force */
362 fix0 = _mm256_add_pd(fix0,tx);
363 fiy0 = _mm256_add_pd(fiy0,ty);
364 fiz0 = _mm256_add_pd(fiz0,tz);
366 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
367 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
368 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
369 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
370 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
374 /* Inner loop uses 54 flops */
377 /* End of innermost loop */
379 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
380 f+i_coord_offset,fshift+i_shift_offset);
383 /* Update potential energies */
384 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
385 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
387 /* Increment number of inner iterations */
388 inneriter += j_index_end - j_index_start;
390 /* Outer loop uses 9 flops */
393 /* Increment number of outer iterations */
396 /* Update outer/inner flops */
398 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*54);
401 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomP1P1_F_avx_256_double
402 * Electrostatics interaction: ReactionField
403 * VdW interaction: LennardJones
404 * Geometry: Particle-Particle
405 * Calculate force/pot: Force
408 nb_kernel_ElecRFCut_VdwLJSh_GeomP1P1_F_avx_256_double
409 (t_nblist * gmx_restrict nlist,
410 rvec * gmx_restrict xx,
411 rvec * gmx_restrict ff,
412 t_forcerec * gmx_restrict fr,
413 t_mdatoms * gmx_restrict mdatoms,
414 nb_kernel_data_t * gmx_restrict kernel_data,
415 t_nrnb * gmx_restrict nrnb)
417 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
418 * just 0 for non-waters.
419 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
420 * jnr indices corresponding to data put in the four positions in the SIMD register.
422 int i_shift_offset,i_coord_offset,outeriter,inneriter;
423 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
424 int jnrA,jnrB,jnrC,jnrD;
425 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
426 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
427 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
428 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
430 real *shiftvec,*fshift,*x,*f;
431 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
433 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
434 real * vdwioffsetptr0;
435 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
436 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
437 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
438 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
439 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
442 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
445 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
446 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
447 __m256d dummy_mask,cutoff_mask;
448 __m128 tmpmask0,tmpmask1;
449 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
450 __m256d one = _mm256_set1_pd(1.0);
451 __m256d two = _mm256_set1_pd(2.0);
457 jindex = nlist->jindex;
459 shiftidx = nlist->shift;
461 shiftvec = fr->shift_vec[0];
462 fshift = fr->fshift[0];
463 facel = _mm256_set1_pd(fr->epsfac);
464 charge = mdatoms->chargeA;
465 krf = _mm256_set1_pd(fr->ic->k_rf);
466 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
467 crf = _mm256_set1_pd(fr->ic->c_rf);
468 nvdwtype = fr->ntype;
470 vdwtype = mdatoms->typeA;
472 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
473 rcutoff_scalar = fr->rcoulomb;
474 rcutoff = _mm256_set1_pd(rcutoff_scalar);
475 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
477 sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
478 rvdw = _mm256_set1_pd(fr->rvdw);
480 /* Avoid stupid compiler warnings */
481 jnrA = jnrB = jnrC = jnrD = 0;
490 for(iidx=0;iidx<4*DIM;iidx++)
495 /* Start outer loop over neighborlists */
496 for(iidx=0; iidx<nri; iidx++)
498 /* Load shift vector for this list */
499 i_shift_offset = DIM*shiftidx[iidx];
501 /* Load limits for loop over neighbors */
502 j_index_start = jindex[iidx];
503 j_index_end = jindex[iidx+1];
505 /* Get outer coordinate index */
507 i_coord_offset = DIM*inr;
509 /* Load i particle coords and add shift vector */
510 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
512 fix0 = _mm256_setzero_pd();
513 fiy0 = _mm256_setzero_pd();
514 fiz0 = _mm256_setzero_pd();
516 /* Load parameters for i particles */
517 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
518 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
520 /* Start inner kernel loop */
521 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
524 /* Get j neighbor index, and coordinate index */
529 j_coord_offsetA = DIM*jnrA;
530 j_coord_offsetB = DIM*jnrB;
531 j_coord_offsetC = DIM*jnrC;
532 j_coord_offsetD = DIM*jnrD;
534 /* load j atom coordinates */
535 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
536 x+j_coord_offsetC,x+j_coord_offsetD,
539 /* Calculate displacement vector */
540 dx00 = _mm256_sub_pd(ix0,jx0);
541 dy00 = _mm256_sub_pd(iy0,jy0);
542 dz00 = _mm256_sub_pd(iz0,jz0);
544 /* Calculate squared distance and things based on it */
545 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
547 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
549 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
551 /* Load parameters for j particles */
552 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
553 charge+jnrC+0,charge+jnrD+0);
554 vdwjidx0A = 2*vdwtype[jnrA+0];
555 vdwjidx0B = 2*vdwtype[jnrB+0];
556 vdwjidx0C = 2*vdwtype[jnrC+0];
557 vdwjidx0D = 2*vdwtype[jnrD+0];
559 /**************************
560 * CALCULATE INTERACTIONS *
561 **************************/
563 if (gmx_mm256_any_lt(rsq00,rcutoff2))
566 /* Compute parameters for interactions between i and j atoms */
567 qq00 = _mm256_mul_pd(iq0,jq0);
568 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
569 vdwioffsetptr0+vdwjidx0B,
570 vdwioffsetptr0+vdwjidx0C,
571 vdwioffsetptr0+vdwjidx0D,
574 /* REACTION-FIELD ELECTROSTATICS */
575 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
577 /* LENNARD-JONES DISPERSION/REPULSION */
579 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
580 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
582 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
584 fscal = _mm256_add_pd(felec,fvdw);
586 fscal = _mm256_and_pd(fscal,cutoff_mask);
588 /* Calculate temporary vectorial force */
589 tx = _mm256_mul_pd(fscal,dx00);
590 ty = _mm256_mul_pd(fscal,dy00);
591 tz = _mm256_mul_pd(fscal,dz00);
593 /* Update vectorial force */
594 fix0 = _mm256_add_pd(fix0,tx);
595 fiy0 = _mm256_add_pd(fiy0,ty);
596 fiz0 = _mm256_add_pd(fiz0,tz);
598 fjptrA = f+j_coord_offsetA;
599 fjptrB = f+j_coord_offsetB;
600 fjptrC = f+j_coord_offsetC;
601 fjptrD = f+j_coord_offsetD;
602 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
606 /* Inner loop uses 37 flops */
612 /* Get j neighbor index, and coordinate index */
613 jnrlistA = jjnr[jidx];
614 jnrlistB = jjnr[jidx+1];
615 jnrlistC = jjnr[jidx+2];
616 jnrlistD = jjnr[jidx+3];
617 /* Sign of each element will be negative for non-real atoms.
618 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
619 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
621 tmpmask0 = gmx_mm_castsi128_pd(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
623 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
624 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
625 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
627 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
628 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
629 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
630 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
631 j_coord_offsetA = DIM*jnrA;
632 j_coord_offsetB = DIM*jnrB;
633 j_coord_offsetC = DIM*jnrC;
634 j_coord_offsetD = DIM*jnrD;
636 /* load j atom coordinates */
637 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
638 x+j_coord_offsetC,x+j_coord_offsetD,
641 /* Calculate displacement vector */
642 dx00 = _mm256_sub_pd(ix0,jx0);
643 dy00 = _mm256_sub_pd(iy0,jy0);
644 dz00 = _mm256_sub_pd(iz0,jz0);
646 /* Calculate squared distance and things based on it */
647 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
649 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
651 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
653 /* Load parameters for j particles */
654 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
655 charge+jnrC+0,charge+jnrD+0);
656 vdwjidx0A = 2*vdwtype[jnrA+0];
657 vdwjidx0B = 2*vdwtype[jnrB+0];
658 vdwjidx0C = 2*vdwtype[jnrC+0];
659 vdwjidx0D = 2*vdwtype[jnrD+0];
661 /**************************
662 * CALCULATE INTERACTIONS *
663 **************************/
665 if (gmx_mm256_any_lt(rsq00,rcutoff2))
668 /* Compute parameters for interactions between i and j atoms */
669 qq00 = _mm256_mul_pd(iq0,jq0);
670 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
671 vdwioffsetptr0+vdwjidx0B,
672 vdwioffsetptr0+vdwjidx0C,
673 vdwioffsetptr0+vdwjidx0D,
676 /* REACTION-FIELD ELECTROSTATICS */
677 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
679 /* LENNARD-JONES DISPERSION/REPULSION */
681 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
682 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
684 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
686 fscal = _mm256_add_pd(felec,fvdw);
688 fscal = _mm256_and_pd(fscal,cutoff_mask);
690 fscal = _mm256_andnot_pd(dummy_mask,fscal);
692 /* Calculate temporary vectorial force */
693 tx = _mm256_mul_pd(fscal,dx00);
694 ty = _mm256_mul_pd(fscal,dy00);
695 tz = _mm256_mul_pd(fscal,dz00);
697 /* Update vectorial force */
698 fix0 = _mm256_add_pd(fix0,tx);
699 fiy0 = _mm256_add_pd(fiy0,ty);
700 fiz0 = _mm256_add_pd(fiz0,tz);
702 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
703 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
704 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
705 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
706 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
710 /* Inner loop uses 37 flops */
713 /* End of innermost loop */
715 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
716 f+i_coord_offset,fshift+i_shift_offset);
718 /* Increment number of inner iterations */
719 inneriter += j_index_end - j_index_start;
721 /* Outer loop uses 7 flops */
724 /* Increment number of outer iterations */
727 /* Update outer/inner flops */
729 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*37);