2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
36 * Note: this file was generated by the GROMACS avx_256_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_avx_256_double.h"
48 #include "kernelutil_x86_avx_256_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomP1P1_VF_avx_256_double
52 * Electrostatics interaction: Coulomb
53 * VdW interaction: LennardJones
54 * Geometry: Particle-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCoul_VdwLJ_GeomP1P1_VF_avx_256_double
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
77 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
83 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
84 real * vdwioffsetptr0;
85 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
86 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
87 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
88 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
89 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
92 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
95 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
96 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
97 __m256d dummy_mask,cutoff_mask;
98 __m128 tmpmask0,tmpmask1;
99 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
100 __m256d one = _mm256_set1_pd(1.0);
101 __m256d two = _mm256_set1_pd(2.0);
107 jindex = nlist->jindex;
109 shiftidx = nlist->shift;
111 shiftvec = fr->shift_vec[0];
112 fshift = fr->fshift[0];
113 facel = _mm256_set1_pd(fr->epsfac);
114 charge = mdatoms->chargeA;
115 nvdwtype = fr->ntype;
117 vdwtype = mdatoms->typeA;
119 /* Avoid stupid compiler warnings */
120 jnrA = jnrB = jnrC = jnrD = 0;
129 for(iidx=0;iidx<4*DIM;iidx++)
134 /* Start outer loop over neighborlists */
135 for(iidx=0; iidx<nri; iidx++)
137 /* Load shift vector for this list */
138 i_shift_offset = DIM*shiftidx[iidx];
140 /* Load limits for loop over neighbors */
141 j_index_start = jindex[iidx];
142 j_index_end = jindex[iidx+1];
144 /* Get outer coordinate index */
146 i_coord_offset = DIM*inr;
148 /* Load i particle coords and add shift vector */
149 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
151 fix0 = _mm256_setzero_pd();
152 fiy0 = _mm256_setzero_pd();
153 fiz0 = _mm256_setzero_pd();
155 /* Load parameters for i particles */
156 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
157 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
159 /* Reset potential sums */
160 velecsum = _mm256_setzero_pd();
161 vvdwsum = _mm256_setzero_pd();
163 /* Start inner kernel loop */
164 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
167 /* Get j neighbor index, and coordinate index */
172 j_coord_offsetA = DIM*jnrA;
173 j_coord_offsetB = DIM*jnrB;
174 j_coord_offsetC = DIM*jnrC;
175 j_coord_offsetD = DIM*jnrD;
177 /* load j atom coordinates */
178 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
179 x+j_coord_offsetC,x+j_coord_offsetD,
182 /* Calculate displacement vector */
183 dx00 = _mm256_sub_pd(ix0,jx0);
184 dy00 = _mm256_sub_pd(iy0,jy0);
185 dz00 = _mm256_sub_pd(iz0,jz0);
187 /* Calculate squared distance and things based on it */
188 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
190 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
192 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
194 /* Load parameters for j particles */
195 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
196 charge+jnrC+0,charge+jnrD+0);
197 vdwjidx0A = 2*vdwtype[jnrA+0];
198 vdwjidx0B = 2*vdwtype[jnrB+0];
199 vdwjidx0C = 2*vdwtype[jnrC+0];
200 vdwjidx0D = 2*vdwtype[jnrD+0];
202 /**************************
203 * CALCULATE INTERACTIONS *
204 **************************/
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 /* COULOMB ELECTROSTATICS */
215 velec = _mm256_mul_pd(qq00,rinv00);
216 felec = _mm256_mul_pd(velec,rinvsq00);
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(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
224 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
226 /* Update potential sum for this i atom from the interaction with this j atom. */
227 velecsum = _mm256_add_pd(velecsum,velec);
228 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
230 fscal = _mm256_add_pd(felec,fvdw);
232 /* Calculate temporary vectorial force */
233 tx = _mm256_mul_pd(fscal,dx00);
234 ty = _mm256_mul_pd(fscal,dy00);
235 tz = _mm256_mul_pd(fscal,dz00);
237 /* Update vectorial force */
238 fix0 = _mm256_add_pd(fix0,tx);
239 fiy0 = _mm256_add_pd(fiy0,ty);
240 fiz0 = _mm256_add_pd(fiz0,tz);
242 fjptrA = f+j_coord_offsetA;
243 fjptrB = f+j_coord_offsetB;
244 fjptrC = f+j_coord_offsetC;
245 fjptrD = f+j_coord_offsetD;
246 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
248 /* Inner loop uses 39 flops */
254 /* Get j neighbor index, and coordinate index */
255 jnrlistA = jjnr[jidx];
256 jnrlistB = jjnr[jidx+1];
257 jnrlistC = jjnr[jidx+2];
258 jnrlistD = jjnr[jidx+3];
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_pd(mask,val) to clear dummy entries.
263 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
265 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
266 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
267 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
269 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
270 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
271 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
272 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
273 j_coord_offsetA = DIM*jnrA;
274 j_coord_offsetB = DIM*jnrB;
275 j_coord_offsetC = DIM*jnrC;
276 j_coord_offsetD = DIM*jnrD;
278 /* load j atom coordinates */
279 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
280 x+j_coord_offsetC,x+j_coord_offsetD,
283 /* Calculate displacement vector */
284 dx00 = _mm256_sub_pd(ix0,jx0);
285 dy00 = _mm256_sub_pd(iy0,jy0);
286 dz00 = _mm256_sub_pd(iz0,jz0);
288 /* Calculate squared distance and things based on it */
289 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
291 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
293 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
295 /* Load parameters for j particles */
296 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
297 charge+jnrC+0,charge+jnrD+0);
298 vdwjidx0A = 2*vdwtype[jnrA+0];
299 vdwjidx0B = 2*vdwtype[jnrB+0];
300 vdwjidx0C = 2*vdwtype[jnrC+0];
301 vdwjidx0D = 2*vdwtype[jnrD+0];
303 /**************************
304 * CALCULATE INTERACTIONS *
305 **************************/
307 /* Compute parameters for interactions between i and j atoms */
308 qq00 = _mm256_mul_pd(iq0,jq0);
309 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
310 vdwioffsetptr0+vdwjidx0B,
311 vdwioffsetptr0+vdwjidx0C,
312 vdwioffsetptr0+vdwjidx0D,
315 /* COULOMB ELECTROSTATICS */
316 velec = _mm256_mul_pd(qq00,rinv00);
317 felec = _mm256_mul_pd(velec,rinvsq00);
319 /* LENNARD-JONES DISPERSION/REPULSION */
321 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
322 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
323 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
324 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
325 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
327 /* Update potential sum for this i atom from the interaction with this j atom. */
328 velec = _mm256_andnot_pd(dummy_mask,velec);
329 velecsum = _mm256_add_pd(velecsum,velec);
330 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
331 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
333 fscal = _mm256_add_pd(felec,fvdw);
335 fscal = _mm256_andnot_pd(dummy_mask,fscal);
337 /* Calculate temporary vectorial force */
338 tx = _mm256_mul_pd(fscal,dx00);
339 ty = _mm256_mul_pd(fscal,dy00);
340 tz = _mm256_mul_pd(fscal,dz00);
342 /* Update vectorial force */
343 fix0 = _mm256_add_pd(fix0,tx);
344 fiy0 = _mm256_add_pd(fiy0,ty);
345 fiz0 = _mm256_add_pd(fiz0,tz);
347 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
348 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
349 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
350 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
351 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
353 /* Inner loop uses 39 flops */
356 /* End of innermost loop */
358 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
359 f+i_coord_offset,fshift+i_shift_offset);
362 /* Update potential energies */
363 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
364 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
366 /* Increment number of inner iterations */
367 inneriter += j_index_end - j_index_start;
369 /* Outer loop uses 9 flops */
372 /* Increment number of outer iterations */
375 /* Update outer/inner flops */
377 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*39);
380 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomP1P1_F_avx_256_double
381 * Electrostatics interaction: Coulomb
382 * VdW interaction: LennardJones
383 * Geometry: Particle-Particle
384 * Calculate force/pot: Force
387 nb_kernel_ElecCoul_VdwLJ_GeomP1P1_F_avx_256_double
388 (t_nblist * gmx_restrict nlist,
389 rvec * gmx_restrict xx,
390 rvec * gmx_restrict ff,
391 t_forcerec * gmx_restrict fr,
392 t_mdatoms * gmx_restrict mdatoms,
393 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
394 t_nrnb * gmx_restrict nrnb)
396 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
397 * just 0 for non-waters.
398 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
399 * jnr indices corresponding to data put in the four positions in the SIMD register.
401 int i_shift_offset,i_coord_offset,outeriter,inneriter;
402 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
403 int jnrA,jnrB,jnrC,jnrD;
404 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
405 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
406 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
407 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
409 real *shiftvec,*fshift,*x,*f;
410 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
412 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
413 real * vdwioffsetptr0;
414 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
415 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
416 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
417 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
418 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
421 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
424 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
425 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
426 __m256d dummy_mask,cutoff_mask;
427 __m128 tmpmask0,tmpmask1;
428 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
429 __m256d one = _mm256_set1_pd(1.0);
430 __m256d two = _mm256_set1_pd(2.0);
436 jindex = nlist->jindex;
438 shiftidx = nlist->shift;
440 shiftvec = fr->shift_vec[0];
441 fshift = fr->fshift[0];
442 facel = _mm256_set1_pd(fr->epsfac);
443 charge = mdatoms->chargeA;
444 nvdwtype = fr->ntype;
446 vdwtype = mdatoms->typeA;
448 /* Avoid stupid compiler warnings */
449 jnrA = jnrB = jnrC = jnrD = 0;
458 for(iidx=0;iidx<4*DIM;iidx++)
463 /* Start outer loop over neighborlists */
464 for(iidx=0; iidx<nri; iidx++)
466 /* Load shift vector for this list */
467 i_shift_offset = DIM*shiftidx[iidx];
469 /* Load limits for loop over neighbors */
470 j_index_start = jindex[iidx];
471 j_index_end = jindex[iidx+1];
473 /* Get outer coordinate index */
475 i_coord_offset = DIM*inr;
477 /* Load i particle coords and add shift vector */
478 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
480 fix0 = _mm256_setzero_pd();
481 fiy0 = _mm256_setzero_pd();
482 fiz0 = _mm256_setzero_pd();
484 /* Load parameters for i particles */
485 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
486 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
488 /* Start inner kernel loop */
489 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
492 /* Get j neighbor index, and coordinate index */
497 j_coord_offsetA = DIM*jnrA;
498 j_coord_offsetB = DIM*jnrB;
499 j_coord_offsetC = DIM*jnrC;
500 j_coord_offsetD = DIM*jnrD;
502 /* load j atom coordinates */
503 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
504 x+j_coord_offsetC,x+j_coord_offsetD,
507 /* Calculate displacement vector */
508 dx00 = _mm256_sub_pd(ix0,jx0);
509 dy00 = _mm256_sub_pd(iy0,jy0);
510 dz00 = _mm256_sub_pd(iz0,jz0);
512 /* Calculate squared distance and things based on it */
513 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
515 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
517 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
519 /* Load parameters for j particles */
520 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
521 charge+jnrC+0,charge+jnrD+0);
522 vdwjidx0A = 2*vdwtype[jnrA+0];
523 vdwjidx0B = 2*vdwtype[jnrB+0];
524 vdwjidx0C = 2*vdwtype[jnrC+0];
525 vdwjidx0D = 2*vdwtype[jnrD+0];
527 /**************************
528 * CALCULATE INTERACTIONS *
529 **************************/
531 /* Compute parameters for interactions between i and j atoms */
532 qq00 = _mm256_mul_pd(iq0,jq0);
533 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
534 vdwioffsetptr0+vdwjidx0B,
535 vdwioffsetptr0+vdwjidx0C,
536 vdwioffsetptr0+vdwjidx0D,
539 /* COULOMB ELECTROSTATICS */
540 velec = _mm256_mul_pd(qq00,rinv00);
541 felec = _mm256_mul_pd(velec,rinvsq00);
543 /* LENNARD-JONES DISPERSION/REPULSION */
545 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
546 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
548 fscal = _mm256_add_pd(felec,fvdw);
550 /* Calculate temporary vectorial force */
551 tx = _mm256_mul_pd(fscal,dx00);
552 ty = _mm256_mul_pd(fscal,dy00);
553 tz = _mm256_mul_pd(fscal,dz00);
555 /* Update vectorial force */
556 fix0 = _mm256_add_pd(fix0,tx);
557 fiy0 = _mm256_add_pd(fiy0,ty);
558 fiz0 = _mm256_add_pd(fiz0,tz);
560 fjptrA = f+j_coord_offsetA;
561 fjptrB = f+j_coord_offsetB;
562 fjptrC = f+j_coord_offsetC;
563 fjptrD = f+j_coord_offsetD;
564 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
566 /* Inner loop uses 33 flops */
572 /* Get j neighbor index, and coordinate index */
573 jnrlistA = jjnr[jidx];
574 jnrlistB = jjnr[jidx+1];
575 jnrlistC = jjnr[jidx+2];
576 jnrlistD = jjnr[jidx+3];
577 /* Sign of each element will be negative for non-real atoms.
578 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
579 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
581 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
583 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
584 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
585 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
587 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
588 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
589 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
590 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
591 j_coord_offsetA = DIM*jnrA;
592 j_coord_offsetB = DIM*jnrB;
593 j_coord_offsetC = DIM*jnrC;
594 j_coord_offsetD = DIM*jnrD;
596 /* load j atom coordinates */
597 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
598 x+j_coord_offsetC,x+j_coord_offsetD,
601 /* Calculate displacement vector */
602 dx00 = _mm256_sub_pd(ix0,jx0);
603 dy00 = _mm256_sub_pd(iy0,jy0);
604 dz00 = _mm256_sub_pd(iz0,jz0);
606 /* Calculate squared distance and things based on it */
607 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
609 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
611 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
613 /* Load parameters for j particles */
614 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
615 charge+jnrC+0,charge+jnrD+0);
616 vdwjidx0A = 2*vdwtype[jnrA+0];
617 vdwjidx0B = 2*vdwtype[jnrB+0];
618 vdwjidx0C = 2*vdwtype[jnrC+0];
619 vdwjidx0D = 2*vdwtype[jnrD+0];
621 /**************************
622 * CALCULATE INTERACTIONS *
623 **************************/
625 /* Compute parameters for interactions between i and j atoms */
626 qq00 = _mm256_mul_pd(iq0,jq0);
627 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
628 vdwioffsetptr0+vdwjidx0B,
629 vdwioffsetptr0+vdwjidx0C,
630 vdwioffsetptr0+vdwjidx0D,
633 /* COULOMB ELECTROSTATICS */
634 velec = _mm256_mul_pd(qq00,rinv00);
635 felec = _mm256_mul_pd(velec,rinvsq00);
637 /* LENNARD-JONES DISPERSION/REPULSION */
639 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
640 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
642 fscal = _mm256_add_pd(felec,fvdw);
644 fscal = _mm256_andnot_pd(dummy_mask,fscal);
646 /* Calculate temporary vectorial force */
647 tx = _mm256_mul_pd(fscal,dx00);
648 ty = _mm256_mul_pd(fscal,dy00);
649 tz = _mm256_mul_pd(fscal,dz00);
651 /* Update vectorial force */
652 fix0 = _mm256_add_pd(fix0,tx);
653 fiy0 = _mm256_add_pd(fiy0,ty);
654 fiz0 = _mm256_add_pd(fiz0,tz);
656 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
657 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
658 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
659 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
660 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
662 /* Inner loop uses 33 flops */
665 /* End of innermost loop */
667 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
668 f+i_coord_offset,fshift+i_shift_offset);
670 /* Increment number of inner iterations */
671 inneriter += j_index_end - j_index_start;
673 /* Outer loop uses 7 flops */
676 /* Increment number of outer iterations */
679 /* Update outer/inner flops */
681 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*33);