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_ElecEw_VdwLJ_GeomP1P1_VF_avx_256_double
38 * Electrostatics interaction: Ewald
39 * VdW interaction: LennardJones
40 * Geometry: Particle-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecEw_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);
84 __m256d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
85 __m256d beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
87 __m256d dummy_mask,cutoff_mask;
88 __m128 tmpmask0,tmpmask1;
89 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
90 __m256d one = _mm256_set1_pd(1.0);
91 __m256d two = _mm256_set1_pd(2.0);
97 jindex = nlist->jindex;
99 shiftidx = nlist->shift;
101 shiftvec = fr->shift_vec[0];
102 fshift = fr->fshift[0];
103 facel = _mm256_set1_pd(fr->epsfac);
104 charge = mdatoms->chargeA;
105 nvdwtype = fr->ntype;
107 vdwtype = mdatoms->typeA;
109 sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
110 beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
111 beta2 = _mm256_mul_pd(beta,beta);
112 beta3 = _mm256_mul_pd(beta,beta2);
114 ewtab = fr->ic->tabq_coul_FDV0;
115 ewtabscale = _mm256_set1_pd(fr->ic->tabq_scale);
116 ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
118 /* Avoid stupid compiler warnings */
119 jnrA = jnrB = jnrC = jnrD = 0;
128 for(iidx=0;iidx<4*DIM;iidx++)
133 /* Start outer loop over neighborlists */
134 for(iidx=0; iidx<nri; iidx++)
136 /* Load shift vector for this list */
137 i_shift_offset = DIM*shiftidx[iidx];
139 /* Load limits for loop over neighbors */
140 j_index_start = jindex[iidx];
141 j_index_end = jindex[iidx+1];
143 /* Get outer coordinate index */
145 i_coord_offset = DIM*inr;
147 /* Load i particle coords and add shift vector */
148 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
150 fix0 = _mm256_setzero_pd();
151 fiy0 = _mm256_setzero_pd();
152 fiz0 = _mm256_setzero_pd();
154 /* Load parameters for i particles */
155 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
156 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
158 /* Reset potential sums */
159 velecsum = _mm256_setzero_pd();
160 vvdwsum = _mm256_setzero_pd();
162 /* Start inner kernel loop */
163 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
166 /* Get j neighbor index, and coordinate index */
171 j_coord_offsetA = DIM*jnrA;
172 j_coord_offsetB = DIM*jnrB;
173 j_coord_offsetC = DIM*jnrC;
174 j_coord_offsetD = DIM*jnrD;
176 /* load j atom coordinates */
177 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
178 x+j_coord_offsetC,x+j_coord_offsetD,
181 /* Calculate displacement vector */
182 dx00 = _mm256_sub_pd(ix0,jx0);
183 dy00 = _mm256_sub_pd(iy0,jy0);
184 dz00 = _mm256_sub_pd(iz0,jz0);
186 /* Calculate squared distance and things based on it */
187 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
189 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
191 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
193 /* Load parameters for j particles */
194 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
195 charge+jnrC+0,charge+jnrD+0);
196 vdwjidx0A = 2*vdwtype[jnrA+0];
197 vdwjidx0B = 2*vdwtype[jnrB+0];
198 vdwjidx0C = 2*vdwtype[jnrC+0];
199 vdwjidx0D = 2*vdwtype[jnrD+0];
201 /**************************
202 * CALCULATE INTERACTIONS *
203 **************************/
205 r00 = _mm256_mul_pd(rsq00,rinv00);
207 /* Compute parameters for interactions between i and j atoms */
208 qq00 = _mm256_mul_pd(iq0,jq0);
209 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
210 vdwioffsetptr0+vdwjidx0B,
211 vdwioffsetptr0+vdwjidx0C,
212 vdwioffsetptr0+vdwjidx0D,
215 /* EWALD ELECTROSTATICS */
217 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
218 ewrt = _mm256_mul_pd(r00,ewtabscale);
219 ewitab = _mm256_cvttpd_epi32(ewrt);
220 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
221 ewitab = _mm_slli_epi32(ewitab,2);
222 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
223 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
224 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
225 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
226 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
227 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
228 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
229 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(rinv00,velec));
230 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
232 /* LENNARD-JONES DISPERSION/REPULSION */
234 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
235 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
236 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
237 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
238 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
240 /* Update potential sum for this i atom from the interaction with this j atom. */
241 velecsum = _mm256_add_pd(velecsum,velec);
242 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
244 fscal = _mm256_add_pd(felec,fvdw);
246 /* Calculate temporary vectorial force */
247 tx = _mm256_mul_pd(fscal,dx00);
248 ty = _mm256_mul_pd(fscal,dy00);
249 tz = _mm256_mul_pd(fscal,dz00);
251 /* Update vectorial force */
252 fix0 = _mm256_add_pd(fix0,tx);
253 fiy0 = _mm256_add_pd(fiy0,ty);
254 fiz0 = _mm256_add_pd(fiz0,tz);
256 fjptrA = f+j_coord_offsetA;
257 fjptrB = f+j_coord_offsetB;
258 fjptrC = f+j_coord_offsetC;
259 fjptrD = f+j_coord_offsetD;
260 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
262 /* Inner loop uses 53 flops */
268 /* Get j neighbor index, and coordinate index */
269 jnrlistA = jjnr[jidx];
270 jnrlistB = jjnr[jidx+1];
271 jnrlistC = jjnr[jidx+2];
272 jnrlistD = jjnr[jidx+3];
273 /* Sign of each element will be negative for non-real atoms.
274 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
275 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
277 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
279 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
280 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
281 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
283 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
284 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
285 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
286 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
287 j_coord_offsetA = DIM*jnrA;
288 j_coord_offsetB = DIM*jnrB;
289 j_coord_offsetC = DIM*jnrC;
290 j_coord_offsetD = DIM*jnrD;
292 /* load j atom coordinates */
293 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
294 x+j_coord_offsetC,x+j_coord_offsetD,
297 /* Calculate displacement vector */
298 dx00 = _mm256_sub_pd(ix0,jx0);
299 dy00 = _mm256_sub_pd(iy0,jy0);
300 dz00 = _mm256_sub_pd(iz0,jz0);
302 /* Calculate squared distance and things based on it */
303 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
305 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
307 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
309 /* Load parameters for j particles */
310 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
311 charge+jnrC+0,charge+jnrD+0);
312 vdwjidx0A = 2*vdwtype[jnrA+0];
313 vdwjidx0B = 2*vdwtype[jnrB+0];
314 vdwjidx0C = 2*vdwtype[jnrC+0];
315 vdwjidx0D = 2*vdwtype[jnrD+0];
317 /**************************
318 * CALCULATE INTERACTIONS *
319 **************************/
321 r00 = _mm256_mul_pd(rsq00,rinv00);
322 r00 = _mm256_andnot_pd(dummy_mask,r00);
324 /* Compute parameters for interactions between i and j atoms */
325 qq00 = _mm256_mul_pd(iq0,jq0);
326 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
327 vdwioffsetptr0+vdwjidx0B,
328 vdwioffsetptr0+vdwjidx0C,
329 vdwioffsetptr0+vdwjidx0D,
332 /* EWALD ELECTROSTATICS */
334 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
335 ewrt = _mm256_mul_pd(r00,ewtabscale);
336 ewitab = _mm256_cvttpd_epi32(ewrt);
337 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
338 ewitab = _mm_slli_epi32(ewitab,2);
339 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
340 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
341 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
342 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
343 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
344 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
345 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
346 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(rinv00,velec));
347 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
349 /* LENNARD-JONES DISPERSION/REPULSION */
351 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
352 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
353 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
354 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
355 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
357 /* Update potential sum for this i atom from the interaction with this j atom. */
358 velec = _mm256_andnot_pd(dummy_mask,velec);
359 velecsum = _mm256_add_pd(velecsum,velec);
360 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
361 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
363 fscal = _mm256_add_pd(felec,fvdw);
365 fscal = _mm256_andnot_pd(dummy_mask,fscal);
367 /* Calculate temporary vectorial force */
368 tx = _mm256_mul_pd(fscal,dx00);
369 ty = _mm256_mul_pd(fscal,dy00);
370 tz = _mm256_mul_pd(fscal,dz00);
372 /* Update vectorial force */
373 fix0 = _mm256_add_pd(fix0,tx);
374 fiy0 = _mm256_add_pd(fiy0,ty);
375 fiz0 = _mm256_add_pd(fiz0,tz);
377 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
378 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
379 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
380 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
381 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
383 /* Inner loop uses 54 flops */
386 /* End of innermost loop */
388 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
389 f+i_coord_offset,fshift+i_shift_offset);
392 /* Update potential energies */
393 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
394 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
396 /* Increment number of inner iterations */
397 inneriter += j_index_end - j_index_start;
399 /* Outer loop uses 9 flops */
402 /* Increment number of outer iterations */
405 /* Update outer/inner flops */
407 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*54);
410 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomP1P1_F_avx_256_double
411 * Electrostatics interaction: Ewald
412 * VdW interaction: LennardJones
413 * Geometry: Particle-Particle
414 * Calculate force/pot: Force
417 nb_kernel_ElecEw_VdwLJ_GeomP1P1_F_avx_256_double
418 (t_nblist * gmx_restrict nlist,
419 rvec * gmx_restrict xx,
420 rvec * gmx_restrict ff,
421 t_forcerec * gmx_restrict fr,
422 t_mdatoms * gmx_restrict mdatoms,
423 nb_kernel_data_t * gmx_restrict kernel_data,
424 t_nrnb * gmx_restrict nrnb)
426 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
427 * just 0 for non-waters.
428 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
429 * jnr indices corresponding to data put in the four positions in the SIMD register.
431 int i_shift_offset,i_coord_offset,outeriter,inneriter;
432 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
433 int jnrA,jnrB,jnrC,jnrD;
434 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
435 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
436 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
437 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
439 real *shiftvec,*fshift,*x,*f;
440 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
442 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
443 real * vdwioffsetptr0;
444 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
445 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
446 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
447 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
448 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
451 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
454 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
455 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
457 __m256d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
458 __m256d beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
460 __m256d dummy_mask,cutoff_mask;
461 __m128 tmpmask0,tmpmask1;
462 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
463 __m256d one = _mm256_set1_pd(1.0);
464 __m256d two = _mm256_set1_pd(2.0);
470 jindex = nlist->jindex;
472 shiftidx = nlist->shift;
474 shiftvec = fr->shift_vec[0];
475 fshift = fr->fshift[0];
476 facel = _mm256_set1_pd(fr->epsfac);
477 charge = mdatoms->chargeA;
478 nvdwtype = fr->ntype;
480 vdwtype = mdatoms->typeA;
482 sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
483 beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
484 beta2 = _mm256_mul_pd(beta,beta);
485 beta3 = _mm256_mul_pd(beta,beta2);
487 ewtab = fr->ic->tabq_coul_F;
488 ewtabscale = _mm256_set1_pd(fr->ic->tabq_scale);
489 ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
491 /* Avoid stupid compiler warnings */
492 jnrA = jnrB = jnrC = jnrD = 0;
501 for(iidx=0;iidx<4*DIM;iidx++)
506 /* Start outer loop over neighborlists */
507 for(iidx=0; iidx<nri; iidx++)
509 /* Load shift vector for this list */
510 i_shift_offset = DIM*shiftidx[iidx];
512 /* Load limits for loop over neighbors */
513 j_index_start = jindex[iidx];
514 j_index_end = jindex[iidx+1];
516 /* Get outer coordinate index */
518 i_coord_offset = DIM*inr;
520 /* Load i particle coords and add shift vector */
521 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
523 fix0 = _mm256_setzero_pd();
524 fiy0 = _mm256_setzero_pd();
525 fiz0 = _mm256_setzero_pd();
527 /* Load parameters for i particles */
528 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
529 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
531 /* Start inner kernel loop */
532 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
535 /* Get j neighbor index, and coordinate index */
540 j_coord_offsetA = DIM*jnrA;
541 j_coord_offsetB = DIM*jnrB;
542 j_coord_offsetC = DIM*jnrC;
543 j_coord_offsetD = DIM*jnrD;
545 /* load j atom coordinates */
546 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
547 x+j_coord_offsetC,x+j_coord_offsetD,
550 /* Calculate displacement vector */
551 dx00 = _mm256_sub_pd(ix0,jx0);
552 dy00 = _mm256_sub_pd(iy0,jy0);
553 dz00 = _mm256_sub_pd(iz0,jz0);
555 /* Calculate squared distance and things based on it */
556 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
558 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
560 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
562 /* Load parameters for j particles */
563 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
564 charge+jnrC+0,charge+jnrD+0);
565 vdwjidx0A = 2*vdwtype[jnrA+0];
566 vdwjidx0B = 2*vdwtype[jnrB+0];
567 vdwjidx0C = 2*vdwtype[jnrC+0];
568 vdwjidx0D = 2*vdwtype[jnrD+0];
570 /**************************
571 * CALCULATE INTERACTIONS *
572 **************************/
574 r00 = _mm256_mul_pd(rsq00,rinv00);
576 /* Compute parameters for interactions between i and j atoms */
577 qq00 = _mm256_mul_pd(iq0,jq0);
578 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
579 vdwioffsetptr0+vdwjidx0B,
580 vdwioffsetptr0+vdwjidx0C,
581 vdwioffsetptr0+vdwjidx0D,
584 /* EWALD ELECTROSTATICS */
586 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
587 ewrt = _mm256_mul_pd(r00,ewtabscale);
588 ewitab = _mm256_cvttpd_epi32(ewrt);
589 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
590 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
591 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
593 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
594 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
596 /* LENNARD-JONES DISPERSION/REPULSION */
598 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
599 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
601 fscal = _mm256_add_pd(felec,fvdw);
603 /* Calculate temporary vectorial force */
604 tx = _mm256_mul_pd(fscal,dx00);
605 ty = _mm256_mul_pd(fscal,dy00);
606 tz = _mm256_mul_pd(fscal,dz00);
608 /* Update vectorial force */
609 fix0 = _mm256_add_pd(fix0,tx);
610 fiy0 = _mm256_add_pd(fiy0,ty);
611 fiz0 = _mm256_add_pd(fiz0,tz);
613 fjptrA = f+j_coord_offsetA;
614 fjptrB = f+j_coord_offsetB;
615 fjptrC = f+j_coord_offsetC;
616 fjptrD = f+j_coord_offsetD;
617 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
619 /* Inner loop uses 43 flops */
625 /* Get j neighbor index, and coordinate index */
626 jnrlistA = jjnr[jidx];
627 jnrlistB = jjnr[jidx+1];
628 jnrlistC = jjnr[jidx+2];
629 jnrlistD = jjnr[jidx+3];
630 /* Sign of each element will be negative for non-real atoms.
631 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
632 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
634 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
636 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
637 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
638 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
640 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
641 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
642 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
643 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
644 j_coord_offsetA = DIM*jnrA;
645 j_coord_offsetB = DIM*jnrB;
646 j_coord_offsetC = DIM*jnrC;
647 j_coord_offsetD = DIM*jnrD;
649 /* load j atom coordinates */
650 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
651 x+j_coord_offsetC,x+j_coord_offsetD,
654 /* Calculate displacement vector */
655 dx00 = _mm256_sub_pd(ix0,jx0);
656 dy00 = _mm256_sub_pd(iy0,jy0);
657 dz00 = _mm256_sub_pd(iz0,jz0);
659 /* Calculate squared distance and things based on it */
660 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
662 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
664 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
666 /* Load parameters for j particles */
667 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
668 charge+jnrC+0,charge+jnrD+0);
669 vdwjidx0A = 2*vdwtype[jnrA+0];
670 vdwjidx0B = 2*vdwtype[jnrB+0];
671 vdwjidx0C = 2*vdwtype[jnrC+0];
672 vdwjidx0D = 2*vdwtype[jnrD+0];
674 /**************************
675 * CALCULATE INTERACTIONS *
676 **************************/
678 r00 = _mm256_mul_pd(rsq00,rinv00);
679 r00 = _mm256_andnot_pd(dummy_mask,r00);
681 /* Compute parameters for interactions between i and j atoms */
682 qq00 = _mm256_mul_pd(iq0,jq0);
683 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
684 vdwioffsetptr0+vdwjidx0B,
685 vdwioffsetptr0+vdwjidx0C,
686 vdwioffsetptr0+vdwjidx0D,
689 /* EWALD ELECTROSTATICS */
691 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
692 ewrt = _mm256_mul_pd(r00,ewtabscale);
693 ewitab = _mm256_cvttpd_epi32(ewrt);
694 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
695 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
696 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
698 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
699 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
701 /* LENNARD-JONES DISPERSION/REPULSION */
703 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
704 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
706 fscal = _mm256_add_pd(felec,fvdw);
708 fscal = _mm256_andnot_pd(dummy_mask,fscal);
710 /* Calculate temporary vectorial force */
711 tx = _mm256_mul_pd(fscal,dx00);
712 ty = _mm256_mul_pd(fscal,dy00);
713 tz = _mm256_mul_pd(fscal,dz00);
715 /* Update vectorial force */
716 fix0 = _mm256_add_pd(fix0,tx);
717 fiy0 = _mm256_add_pd(fiy0,ty);
718 fiz0 = _mm256_add_pd(fiz0,tz);
720 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
721 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
722 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
723 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
724 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
726 /* Inner loop uses 44 flops */
729 /* End of innermost loop */
731 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
732 f+i_coord_offset,fshift+i_shift_offset);
734 /* Increment number of inner iterations */
735 inneriter += j_index_end - j_index_start;
737 /* Outer loop uses 7 flops */
740 /* Increment number of outer iterations */
743 /* Update outer/inner flops */
745 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*44);