2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2012,2013, 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.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gromacs/simd/math_x86_avx_256_double.h"
50 #include "kernelutil_x86_avx_256_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomP1P1_VF_avx_256_double
54 * Electrostatics interaction: Coulomb
55 * VdW interaction: LennardJones
56 * Geometry: Particle-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCoul_VdwLJ_GeomP1P1_VF_avx_256_double
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
78 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
79 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
80 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
82 real *shiftvec,*fshift,*x,*f;
83 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
85 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 real * vdwioffsetptr0;
87 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
89 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
90 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
91 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
94 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
97 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
98 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
99 __m256d dummy_mask,cutoff_mask;
100 __m128 tmpmask0,tmpmask1;
101 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
102 __m256d one = _mm256_set1_pd(1.0);
103 __m256d two = _mm256_set1_pd(2.0);
109 jindex = nlist->jindex;
111 shiftidx = nlist->shift;
113 shiftvec = fr->shift_vec[0];
114 fshift = fr->fshift[0];
115 facel = _mm256_set1_pd(fr->epsfac);
116 charge = mdatoms->chargeA;
117 nvdwtype = fr->ntype;
119 vdwtype = mdatoms->typeA;
121 /* Avoid stupid compiler warnings */
122 jnrA = jnrB = jnrC = jnrD = 0;
131 for(iidx=0;iidx<4*DIM;iidx++)
136 /* Start outer loop over neighborlists */
137 for(iidx=0; iidx<nri; iidx++)
139 /* Load shift vector for this list */
140 i_shift_offset = DIM*shiftidx[iidx];
142 /* Load limits for loop over neighbors */
143 j_index_start = jindex[iidx];
144 j_index_end = jindex[iidx+1];
146 /* Get outer coordinate index */
148 i_coord_offset = DIM*inr;
150 /* Load i particle coords and add shift vector */
151 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
153 fix0 = _mm256_setzero_pd();
154 fiy0 = _mm256_setzero_pd();
155 fiz0 = _mm256_setzero_pd();
157 /* Load parameters for i particles */
158 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
159 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
161 /* Reset potential sums */
162 velecsum = _mm256_setzero_pd();
163 vvdwsum = _mm256_setzero_pd();
165 /* Start inner kernel loop */
166 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
169 /* Get j neighbor index, and coordinate index */
174 j_coord_offsetA = DIM*jnrA;
175 j_coord_offsetB = DIM*jnrB;
176 j_coord_offsetC = DIM*jnrC;
177 j_coord_offsetD = DIM*jnrD;
179 /* load j atom coordinates */
180 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
181 x+j_coord_offsetC,x+j_coord_offsetD,
184 /* Calculate displacement vector */
185 dx00 = _mm256_sub_pd(ix0,jx0);
186 dy00 = _mm256_sub_pd(iy0,jy0);
187 dz00 = _mm256_sub_pd(iz0,jz0);
189 /* Calculate squared distance and things based on it */
190 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
192 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
194 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
196 /* Load parameters for j particles */
197 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
198 charge+jnrC+0,charge+jnrD+0);
199 vdwjidx0A = 2*vdwtype[jnrA+0];
200 vdwjidx0B = 2*vdwtype[jnrB+0];
201 vdwjidx0C = 2*vdwtype[jnrC+0];
202 vdwjidx0D = 2*vdwtype[jnrD+0];
204 /**************************
205 * CALCULATE INTERACTIONS *
206 **************************/
208 /* Compute parameters for interactions between i and j atoms */
209 qq00 = _mm256_mul_pd(iq0,jq0);
210 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
211 vdwioffsetptr0+vdwjidx0B,
212 vdwioffsetptr0+vdwjidx0C,
213 vdwioffsetptr0+vdwjidx0D,
216 /* COULOMB ELECTROSTATICS */
217 velec = _mm256_mul_pd(qq00,rinv00);
218 felec = _mm256_mul_pd(velec,rinvsq00);
220 /* LENNARD-JONES DISPERSION/REPULSION */
222 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
223 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
224 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
225 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
226 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
228 /* Update potential sum for this i atom from the interaction with this j atom. */
229 velecsum = _mm256_add_pd(velecsum,velec);
230 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
232 fscal = _mm256_add_pd(felec,fvdw);
234 /* Calculate temporary vectorial force */
235 tx = _mm256_mul_pd(fscal,dx00);
236 ty = _mm256_mul_pd(fscal,dy00);
237 tz = _mm256_mul_pd(fscal,dz00);
239 /* Update vectorial force */
240 fix0 = _mm256_add_pd(fix0,tx);
241 fiy0 = _mm256_add_pd(fiy0,ty);
242 fiz0 = _mm256_add_pd(fiz0,tz);
244 fjptrA = f+j_coord_offsetA;
245 fjptrB = f+j_coord_offsetB;
246 fjptrC = f+j_coord_offsetC;
247 fjptrD = f+j_coord_offsetD;
248 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
250 /* Inner loop uses 39 flops */
256 /* Get j neighbor index, and coordinate index */
257 jnrlistA = jjnr[jidx];
258 jnrlistB = jjnr[jidx+1];
259 jnrlistC = jjnr[jidx+2];
260 jnrlistD = jjnr[jidx+3];
261 /* Sign of each element will be negative for non-real atoms.
262 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
263 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
265 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
267 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
268 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
269 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
271 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
272 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
273 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
274 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
275 j_coord_offsetA = DIM*jnrA;
276 j_coord_offsetB = DIM*jnrB;
277 j_coord_offsetC = DIM*jnrC;
278 j_coord_offsetD = DIM*jnrD;
280 /* load j atom coordinates */
281 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
282 x+j_coord_offsetC,x+j_coord_offsetD,
285 /* Calculate displacement vector */
286 dx00 = _mm256_sub_pd(ix0,jx0);
287 dy00 = _mm256_sub_pd(iy0,jy0);
288 dz00 = _mm256_sub_pd(iz0,jz0);
290 /* Calculate squared distance and things based on it */
291 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
293 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
295 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
297 /* Load parameters for j particles */
298 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
299 charge+jnrC+0,charge+jnrD+0);
300 vdwjidx0A = 2*vdwtype[jnrA+0];
301 vdwjidx0B = 2*vdwtype[jnrB+0];
302 vdwjidx0C = 2*vdwtype[jnrC+0];
303 vdwjidx0D = 2*vdwtype[jnrD+0];
305 /**************************
306 * CALCULATE INTERACTIONS *
307 **************************/
309 /* Compute parameters for interactions between i and j atoms */
310 qq00 = _mm256_mul_pd(iq0,jq0);
311 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
312 vdwioffsetptr0+vdwjidx0B,
313 vdwioffsetptr0+vdwjidx0C,
314 vdwioffsetptr0+vdwjidx0D,
317 /* COULOMB ELECTROSTATICS */
318 velec = _mm256_mul_pd(qq00,rinv00);
319 felec = _mm256_mul_pd(velec,rinvsq00);
321 /* LENNARD-JONES DISPERSION/REPULSION */
323 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
324 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
325 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
326 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
327 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
329 /* Update potential sum for this i atom from the interaction with this j atom. */
330 velec = _mm256_andnot_pd(dummy_mask,velec);
331 velecsum = _mm256_add_pd(velecsum,velec);
332 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
333 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
335 fscal = _mm256_add_pd(felec,fvdw);
337 fscal = _mm256_andnot_pd(dummy_mask,fscal);
339 /* Calculate temporary vectorial force */
340 tx = _mm256_mul_pd(fscal,dx00);
341 ty = _mm256_mul_pd(fscal,dy00);
342 tz = _mm256_mul_pd(fscal,dz00);
344 /* Update vectorial force */
345 fix0 = _mm256_add_pd(fix0,tx);
346 fiy0 = _mm256_add_pd(fiy0,ty);
347 fiz0 = _mm256_add_pd(fiz0,tz);
349 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
350 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
351 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
352 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
353 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
355 /* Inner loop uses 39 flops */
358 /* End of innermost loop */
360 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
361 f+i_coord_offset,fshift+i_shift_offset);
364 /* Update potential energies */
365 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
366 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
368 /* Increment number of inner iterations */
369 inneriter += j_index_end - j_index_start;
371 /* Outer loop uses 9 flops */
374 /* Increment number of outer iterations */
377 /* Update outer/inner flops */
379 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*39);
382 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomP1P1_F_avx_256_double
383 * Electrostatics interaction: Coulomb
384 * VdW interaction: LennardJones
385 * Geometry: Particle-Particle
386 * Calculate force/pot: Force
389 nb_kernel_ElecCoul_VdwLJ_GeomP1P1_F_avx_256_double
390 (t_nblist * gmx_restrict nlist,
391 rvec * gmx_restrict xx,
392 rvec * gmx_restrict ff,
393 t_forcerec * gmx_restrict fr,
394 t_mdatoms * gmx_restrict mdatoms,
395 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
396 t_nrnb * gmx_restrict nrnb)
398 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
399 * just 0 for non-waters.
400 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
401 * jnr indices corresponding to data put in the four positions in the SIMD register.
403 int i_shift_offset,i_coord_offset,outeriter,inneriter;
404 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
405 int jnrA,jnrB,jnrC,jnrD;
406 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
407 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
408 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
409 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
411 real *shiftvec,*fshift,*x,*f;
412 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
414 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
415 real * vdwioffsetptr0;
416 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
417 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
418 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
419 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
420 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
423 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
426 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
427 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
428 __m256d dummy_mask,cutoff_mask;
429 __m128 tmpmask0,tmpmask1;
430 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
431 __m256d one = _mm256_set1_pd(1.0);
432 __m256d two = _mm256_set1_pd(2.0);
438 jindex = nlist->jindex;
440 shiftidx = nlist->shift;
442 shiftvec = fr->shift_vec[0];
443 fshift = fr->fshift[0];
444 facel = _mm256_set1_pd(fr->epsfac);
445 charge = mdatoms->chargeA;
446 nvdwtype = fr->ntype;
448 vdwtype = mdatoms->typeA;
450 /* Avoid stupid compiler warnings */
451 jnrA = jnrB = jnrC = jnrD = 0;
460 for(iidx=0;iidx<4*DIM;iidx++)
465 /* Start outer loop over neighborlists */
466 for(iidx=0; iidx<nri; iidx++)
468 /* Load shift vector for this list */
469 i_shift_offset = DIM*shiftidx[iidx];
471 /* Load limits for loop over neighbors */
472 j_index_start = jindex[iidx];
473 j_index_end = jindex[iidx+1];
475 /* Get outer coordinate index */
477 i_coord_offset = DIM*inr;
479 /* Load i particle coords and add shift vector */
480 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
482 fix0 = _mm256_setzero_pd();
483 fiy0 = _mm256_setzero_pd();
484 fiz0 = _mm256_setzero_pd();
486 /* Load parameters for i particles */
487 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
488 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
490 /* Start inner kernel loop */
491 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
494 /* Get j neighbor index, and coordinate index */
499 j_coord_offsetA = DIM*jnrA;
500 j_coord_offsetB = DIM*jnrB;
501 j_coord_offsetC = DIM*jnrC;
502 j_coord_offsetD = DIM*jnrD;
504 /* load j atom coordinates */
505 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
506 x+j_coord_offsetC,x+j_coord_offsetD,
509 /* Calculate displacement vector */
510 dx00 = _mm256_sub_pd(ix0,jx0);
511 dy00 = _mm256_sub_pd(iy0,jy0);
512 dz00 = _mm256_sub_pd(iz0,jz0);
514 /* Calculate squared distance and things based on it */
515 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
517 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
519 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
521 /* Load parameters for j particles */
522 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
523 charge+jnrC+0,charge+jnrD+0);
524 vdwjidx0A = 2*vdwtype[jnrA+0];
525 vdwjidx0B = 2*vdwtype[jnrB+0];
526 vdwjidx0C = 2*vdwtype[jnrC+0];
527 vdwjidx0D = 2*vdwtype[jnrD+0];
529 /**************************
530 * CALCULATE INTERACTIONS *
531 **************************/
533 /* Compute parameters for interactions between i and j atoms */
534 qq00 = _mm256_mul_pd(iq0,jq0);
535 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
536 vdwioffsetptr0+vdwjidx0B,
537 vdwioffsetptr0+vdwjidx0C,
538 vdwioffsetptr0+vdwjidx0D,
541 /* COULOMB ELECTROSTATICS */
542 velec = _mm256_mul_pd(qq00,rinv00);
543 felec = _mm256_mul_pd(velec,rinvsq00);
545 /* LENNARD-JONES DISPERSION/REPULSION */
547 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
548 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
550 fscal = _mm256_add_pd(felec,fvdw);
552 /* Calculate temporary vectorial force */
553 tx = _mm256_mul_pd(fscal,dx00);
554 ty = _mm256_mul_pd(fscal,dy00);
555 tz = _mm256_mul_pd(fscal,dz00);
557 /* Update vectorial force */
558 fix0 = _mm256_add_pd(fix0,tx);
559 fiy0 = _mm256_add_pd(fiy0,ty);
560 fiz0 = _mm256_add_pd(fiz0,tz);
562 fjptrA = f+j_coord_offsetA;
563 fjptrB = f+j_coord_offsetB;
564 fjptrC = f+j_coord_offsetC;
565 fjptrD = f+j_coord_offsetD;
566 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
568 /* Inner loop uses 33 flops */
574 /* Get j neighbor index, and coordinate index */
575 jnrlistA = jjnr[jidx];
576 jnrlistB = jjnr[jidx+1];
577 jnrlistC = jjnr[jidx+2];
578 jnrlistD = jjnr[jidx+3];
579 /* Sign of each element will be negative for non-real atoms.
580 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
581 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
583 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
585 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
586 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
587 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
589 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
590 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
591 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
592 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
593 j_coord_offsetA = DIM*jnrA;
594 j_coord_offsetB = DIM*jnrB;
595 j_coord_offsetC = DIM*jnrC;
596 j_coord_offsetD = DIM*jnrD;
598 /* load j atom coordinates */
599 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
600 x+j_coord_offsetC,x+j_coord_offsetD,
603 /* Calculate displacement vector */
604 dx00 = _mm256_sub_pd(ix0,jx0);
605 dy00 = _mm256_sub_pd(iy0,jy0);
606 dz00 = _mm256_sub_pd(iz0,jz0);
608 /* Calculate squared distance and things based on it */
609 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
611 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
613 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
615 /* Load parameters for j particles */
616 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
617 charge+jnrC+0,charge+jnrD+0);
618 vdwjidx0A = 2*vdwtype[jnrA+0];
619 vdwjidx0B = 2*vdwtype[jnrB+0];
620 vdwjidx0C = 2*vdwtype[jnrC+0];
621 vdwjidx0D = 2*vdwtype[jnrD+0];
623 /**************************
624 * CALCULATE INTERACTIONS *
625 **************************/
627 /* Compute parameters for interactions between i and j atoms */
628 qq00 = _mm256_mul_pd(iq0,jq0);
629 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
630 vdwioffsetptr0+vdwjidx0B,
631 vdwioffsetptr0+vdwjidx0C,
632 vdwioffsetptr0+vdwjidx0D,
635 /* COULOMB ELECTROSTATICS */
636 velec = _mm256_mul_pd(qq00,rinv00);
637 felec = _mm256_mul_pd(velec,rinvsq00);
639 /* LENNARD-JONES DISPERSION/REPULSION */
641 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
642 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
644 fscal = _mm256_add_pd(felec,fvdw);
646 fscal = _mm256_andnot_pd(dummy_mask,fscal);
648 /* Calculate temporary vectorial force */
649 tx = _mm256_mul_pd(fscal,dx00);
650 ty = _mm256_mul_pd(fscal,dy00);
651 tz = _mm256_mul_pd(fscal,dz00);
653 /* Update vectorial force */
654 fix0 = _mm256_add_pd(fix0,tx);
655 fiy0 = _mm256_add_pd(fiy0,ty);
656 fiz0 = _mm256_add_pd(fiz0,tz);
658 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
659 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
660 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
661 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
662 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
664 /* Inner loop uses 33 flops */
667 /* End of innermost loop */
669 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
670 f+i_coord_offset,fshift+i_shift_offset);
672 /* Increment number of inner iterations */
673 inneriter += j_index_end - j_index_start;
675 /* Outer loop uses 7 flops */
678 /* Increment number of outer iterations */
681 /* Update outer/inner flops */
683 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*33);