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_ElecRF_VdwCSTab_GeomW3P1_VF_avx_256_double
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: CubicSplineTable
40 * Geometry: Water3-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRF_VdwCSTab_GeomW3P1_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 real * vdwioffsetptr1;
73 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
74 real * vdwioffsetptr2;
75 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
76 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
77 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
78 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
79 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
80 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
81 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
84 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
87 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
88 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
90 __m128i ifour = _mm_set1_epi32(4);
91 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
93 __m256d dummy_mask,cutoff_mask;
94 __m128 tmpmask0,tmpmask1;
95 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
96 __m256d one = _mm256_set1_pd(1.0);
97 __m256d two = _mm256_set1_pd(2.0);
103 jindex = nlist->jindex;
105 shiftidx = nlist->shift;
107 shiftvec = fr->shift_vec[0];
108 fshift = fr->fshift[0];
109 facel = _mm256_set1_pd(fr->epsfac);
110 charge = mdatoms->chargeA;
111 krf = _mm256_set1_pd(fr->ic->k_rf);
112 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
113 crf = _mm256_set1_pd(fr->ic->c_rf);
114 nvdwtype = fr->ntype;
116 vdwtype = mdatoms->typeA;
118 vftab = kernel_data->table_vdw->data;
119 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
121 /* Setup water-specific parameters */
122 inr = nlist->iinr[0];
123 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
124 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
125 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
126 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
128 /* Avoid stupid compiler warnings */
129 jnrA = jnrB = jnrC = jnrD = 0;
138 for(iidx=0;iidx<4*DIM;iidx++)
143 /* Start outer loop over neighborlists */
144 for(iidx=0; iidx<nri; iidx++)
146 /* Load shift vector for this list */
147 i_shift_offset = DIM*shiftidx[iidx];
149 /* Load limits for loop over neighbors */
150 j_index_start = jindex[iidx];
151 j_index_end = jindex[iidx+1];
153 /* Get outer coordinate index */
155 i_coord_offset = DIM*inr;
157 /* Load i particle coords and add shift vector */
158 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
159 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
161 fix0 = _mm256_setzero_pd();
162 fiy0 = _mm256_setzero_pd();
163 fiz0 = _mm256_setzero_pd();
164 fix1 = _mm256_setzero_pd();
165 fiy1 = _mm256_setzero_pd();
166 fiz1 = _mm256_setzero_pd();
167 fix2 = _mm256_setzero_pd();
168 fiy2 = _mm256_setzero_pd();
169 fiz2 = _mm256_setzero_pd();
171 /* Reset potential sums */
172 velecsum = _mm256_setzero_pd();
173 vvdwsum = _mm256_setzero_pd();
175 /* Start inner kernel loop */
176 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
179 /* Get j neighbor index, and coordinate index */
184 j_coord_offsetA = DIM*jnrA;
185 j_coord_offsetB = DIM*jnrB;
186 j_coord_offsetC = DIM*jnrC;
187 j_coord_offsetD = DIM*jnrD;
189 /* load j atom coordinates */
190 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
191 x+j_coord_offsetC,x+j_coord_offsetD,
194 /* Calculate displacement vector */
195 dx00 = _mm256_sub_pd(ix0,jx0);
196 dy00 = _mm256_sub_pd(iy0,jy0);
197 dz00 = _mm256_sub_pd(iz0,jz0);
198 dx10 = _mm256_sub_pd(ix1,jx0);
199 dy10 = _mm256_sub_pd(iy1,jy0);
200 dz10 = _mm256_sub_pd(iz1,jz0);
201 dx20 = _mm256_sub_pd(ix2,jx0);
202 dy20 = _mm256_sub_pd(iy2,jy0);
203 dz20 = _mm256_sub_pd(iz2,jz0);
205 /* Calculate squared distance and things based on it */
206 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
207 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
208 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
210 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
211 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
212 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
214 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
215 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
216 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
218 /* Load parameters for j particles */
219 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
220 charge+jnrC+0,charge+jnrD+0);
221 vdwjidx0A = 2*vdwtype[jnrA+0];
222 vdwjidx0B = 2*vdwtype[jnrB+0];
223 vdwjidx0C = 2*vdwtype[jnrC+0];
224 vdwjidx0D = 2*vdwtype[jnrD+0];
226 fjx0 = _mm256_setzero_pd();
227 fjy0 = _mm256_setzero_pd();
228 fjz0 = _mm256_setzero_pd();
230 /**************************
231 * CALCULATE INTERACTIONS *
232 **************************/
234 r00 = _mm256_mul_pd(rsq00,rinv00);
236 /* Compute parameters for interactions between i and j atoms */
237 qq00 = _mm256_mul_pd(iq0,jq0);
238 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
239 vdwioffsetptr0+vdwjidx0B,
240 vdwioffsetptr0+vdwjidx0C,
241 vdwioffsetptr0+vdwjidx0D,
244 /* Calculate table index by multiplying r with table scale and truncate to integer */
245 rt = _mm256_mul_pd(r00,vftabscale);
246 vfitab = _mm256_cvttpd_epi32(rt);
247 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
248 vfitab = _mm_slli_epi32(vfitab,3);
250 /* REACTION-FIELD ELECTROSTATICS */
251 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
252 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
254 /* CUBIC SPLINE TABLE DISPERSION */
255 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
256 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
257 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
258 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
259 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
260 Heps = _mm256_mul_pd(vfeps,H);
261 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
262 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
263 vvdw6 = _mm256_mul_pd(c6_00,VV);
264 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
265 fvdw6 = _mm256_mul_pd(c6_00,FF);
267 /* CUBIC SPLINE TABLE REPULSION */
268 vfitab = _mm_add_epi32(vfitab,ifour);
269 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
270 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
271 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
272 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
273 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
274 Heps = _mm256_mul_pd(vfeps,H);
275 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
276 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
277 vvdw12 = _mm256_mul_pd(c12_00,VV);
278 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
279 fvdw12 = _mm256_mul_pd(c12_00,FF);
280 vvdw = _mm256_add_pd(vvdw12,vvdw6);
281 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
283 /* Update potential sum for this i atom from the interaction with this j atom. */
284 velecsum = _mm256_add_pd(velecsum,velec);
285 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
287 fscal = _mm256_add_pd(felec,fvdw);
289 /* Calculate temporary vectorial force */
290 tx = _mm256_mul_pd(fscal,dx00);
291 ty = _mm256_mul_pd(fscal,dy00);
292 tz = _mm256_mul_pd(fscal,dz00);
294 /* Update vectorial force */
295 fix0 = _mm256_add_pd(fix0,tx);
296 fiy0 = _mm256_add_pd(fiy0,ty);
297 fiz0 = _mm256_add_pd(fiz0,tz);
299 fjx0 = _mm256_add_pd(fjx0,tx);
300 fjy0 = _mm256_add_pd(fjy0,ty);
301 fjz0 = _mm256_add_pd(fjz0,tz);
303 /**************************
304 * CALCULATE INTERACTIONS *
305 **************************/
307 /* Compute parameters for interactions between i and j atoms */
308 qq10 = _mm256_mul_pd(iq1,jq0);
310 /* REACTION-FIELD ELECTROSTATICS */
311 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
312 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
314 /* Update potential sum for this i atom from the interaction with this j atom. */
315 velecsum = _mm256_add_pd(velecsum,velec);
319 /* Calculate temporary vectorial force */
320 tx = _mm256_mul_pd(fscal,dx10);
321 ty = _mm256_mul_pd(fscal,dy10);
322 tz = _mm256_mul_pd(fscal,dz10);
324 /* Update vectorial force */
325 fix1 = _mm256_add_pd(fix1,tx);
326 fiy1 = _mm256_add_pd(fiy1,ty);
327 fiz1 = _mm256_add_pd(fiz1,tz);
329 fjx0 = _mm256_add_pd(fjx0,tx);
330 fjy0 = _mm256_add_pd(fjy0,ty);
331 fjz0 = _mm256_add_pd(fjz0,tz);
333 /**************************
334 * CALCULATE INTERACTIONS *
335 **************************/
337 /* Compute parameters for interactions between i and j atoms */
338 qq20 = _mm256_mul_pd(iq2,jq0);
340 /* REACTION-FIELD ELECTROSTATICS */
341 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
342 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
344 /* Update potential sum for this i atom from the interaction with this j atom. */
345 velecsum = _mm256_add_pd(velecsum,velec);
349 /* Calculate temporary vectorial force */
350 tx = _mm256_mul_pd(fscal,dx20);
351 ty = _mm256_mul_pd(fscal,dy20);
352 tz = _mm256_mul_pd(fscal,dz20);
354 /* Update vectorial force */
355 fix2 = _mm256_add_pd(fix2,tx);
356 fiy2 = _mm256_add_pd(fiy2,ty);
357 fiz2 = _mm256_add_pd(fiz2,tz);
359 fjx0 = _mm256_add_pd(fjx0,tx);
360 fjy0 = _mm256_add_pd(fjy0,ty);
361 fjz0 = _mm256_add_pd(fjz0,tz);
363 fjptrA = f+j_coord_offsetA;
364 fjptrB = f+j_coord_offsetB;
365 fjptrC = f+j_coord_offsetC;
366 fjptrD = f+j_coord_offsetD;
368 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
370 /* Inner loop uses 134 flops */
376 /* Get j neighbor index, and coordinate index */
377 jnrlistA = jjnr[jidx];
378 jnrlistB = jjnr[jidx+1];
379 jnrlistC = jjnr[jidx+2];
380 jnrlistD = jjnr[jidx+3];
381 /* Sign of each element will be negative for non-real atoms.
382 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
383 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
385 tmpmask0 = gmx_mm_castsi128_pd(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
387 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
388 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
389 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
391 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
392 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
393 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
394 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
395 j_coord_offsetA = DIM*jnrA;
396 j_coord_offsetB = DIM*jnrB;
397 j_coord_offsetC = DIM*jnrC;
398 j_coord_offsetD = DIM*jnrD;
400 /* load j atom coordinates */
401 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
402 x+j_coord_offsetC,x+j_coord_offsetD,
405 /* Calculate displacement vector */
406 dx00 = _mm256_sub_pd(ix0,jx0);
407 dy00 = _mm256_sub_pd(iy0,jy0);
408 dz00 = _mm256_sub_pd(iz0,jz0);
409 dx10 = _mm256_sub_pd(ix1,jx0);
410 dy10 = _mm256_sub_pd(iy1,jy0);
411 dz10 = _mm256_sub_pd(iz1,jz0);
412 dx20 = _mm256_sub_pd(ix2,jx0);
413 dy20 = _mm256_sub_pd(iy2,jy0);
414 dz20 = _mm256_sub_pd(iz2,jz0);
416 /* Calculate squared distance and things based on it */
417 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
418 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
419 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
421 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
422 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
423 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
425 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
426 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
427 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
429 /* Load parameters for j particles */
430 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
431 charge+jnrC+0,charge+jnrD+0);
432 vdwjidx0A = 2*vdwtype[jnrA+0];
433 vdwjidx0B = 2*vdwtype[jnrB+0];
434 vdwjidx0C = 2*vdwtype[jnrC+0];
435 vdwjidx0D = 2*vdwtype[jnrD+0];
437 fjx0 = _mm256_setzero_pd();
438 fjy0 = _mm256_setzero_pd();
439 fjz0 = _mm256_setzero_pd();
441 /**************************
442 * CALCULATE INTERACTIONS *
443 **************************/
445 r00 = _mm256_mul_pd(rsq00,rinv00);
446 r00 = _mm256_andnot_pd(dummy_mask,r00);
448 /* Compute parameters for interactions between i and j atoms */
449 qq00 = _mm256_mul_pd(iq0,jq0);
450 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
451 vdwioffsetptr0+vdwjidx0B,
452 vdwioffsetptr0+vdwjidx0C,
453 vdwioffsetptr0+vdwjidx0D,
456 /* Calculate table index by multiplying r with table scale and truncate to integer */
457 rt = _mm256_mul_pd(r00,vftabscale);
458 vfitab = _mm256_cvttpd_epi32(rt);
459 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
460 vfitab = _mm_slli_epi32(vfitab,3);
462 /* REACTION-FIELD ELECTROSTATICS */
463 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
464 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
466 /* CUBIC SPLINE TABLE DISPERSION */
467 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
468 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
469 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
470 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
471 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
472 Heps = _mm256_mul_pd(vfeps,H);
473 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
474 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
475 vvdw6 = _mm256_mul_pd(c6_00,VV);
476 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
477 fvdw6 = _mm256_mul_pd(c6_00,FF);
479 /* CUBIC SPLINE TABLE REPULSION */
480 vfitab = _mm_add_epi32(vfitab,ifour);
481 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
482 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
483 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
484 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
485 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
486 Heps = _mm256_mul_pd(vfeps,H);
487 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
488 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
489 vvdw12 = _mm256_mul_pd(c12_00,VV);
490 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
491 fvdw12 = _mm256_mul_pd(c12_00,FF);
492 vvdw = _mm256_add_pd(vvdw12,vvdw6);
493 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
495 /* Update potential sum for this i atom from the interaction with this j atom. */
496 velec = _mm256_andnot_pd(dummy_mask,velec);
497 velecsum = _mm256_add_pd(velecsum,velec);
498 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
499 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
501 fscal = _mm256_add_pd(felec,fvdw);
503 fscal = _mm256_andnot_pd(dummy_mask,fscal);
505 /* Calculate temporary vectorial force */
506 tx = _mm256_mul_pd(fscal,dx00);
507 ty = _mm256_mul_pd(fscal,dy00);
508 tz = _mm256_mul_pd(fscal,dz00);
510 /* Update vectorial force */
511 fix0 = _mm256_add_pd(fix0,tx);
512 fiy0 = _mm256_add_pd(fiy0,ty);
513 fiz0 = _mm256_add_pd(fiz0,tz);
515 fjx0 = _mm256_add_pd(fjx0,tx);
516 fjy0 = _mm256_add_pd(fjy0,ty);
517 fjz0 = _mm256_add_pd(fjz0,tz);
519 /**************************
520 * CALCULATE INTERACTIONS *
521 **************************/
523 /* Compute parameters for interactions between i and j atoms */
524 qq10 = _mm256_mul_pd(iq1,jq0);
526 /* REACTION-FIELD ELECTROSTATICS */
527 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
528 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
530 /* Update potential sum for this i atom from the interaction with this j atom. */
531 velec = _mm256_andnot_pd(dummy_mask,velec);
532 velecsum = _mm256_add_pd(velecsum,velec);
536 fscal = _mm256_andnot_pd(dummy_mask,fscal);
538 /* Calculate temporary vectorial force */
539 tx = _mm256_mul_pd(fscal,dx10);
540 ty = _mm256_mul_pd(fscal,dy10);
541 tz = _mm256_mul_pd(fscal,dz10);
543 /* Update vectorial force */
544 fix1 = _mm256_add_pd(fix1,tx);
545 fiy1 = _mm256_add_pd(fiy1,ty);
546 fiz1 = _mm256_add_pd(fiz1,tz);
548 fjx0 = _mm256_add_pd(fjx0,tx);
549 fjy0 = _mm256_add_pd(fjy0,ty);
550 fjz0 = _mm256_add_pd(fjz0,tz);
552 /**************************
553 * CALCULATE INTERACTIONS *
554 **************************/
556 /* Compute parameters for interactions between i and j atoms */
557 qq20 = _mm256_mul_pd(iq2,jq0);
559 /* REACTION-FIELD ELECTROSTATICS */
560 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
561 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
563 /* Update potential sum for this i atom from the interaction with this j atom. */
564 velec = _mm256_andnot_pd(dummy_mask,velec);
565 velecsum = _mm256_add_pd(velecsum,velec);
569 fscal = _mm256_andnot_pd(dummy_mask,fscal);
571 /* Calculate temporary vectorial force */
572 tx = _mm256_mul_pd(fscal,dx20);
573 ty = _mm256_mul_pd(fscal,dy20);
574 tz = _mm256_mul_pd(fscal,dz20);
576 /* Update vectorial force */
577 fix2 = _mm256_add_pd(fix2,tx);
578 fiy2 = _mm256_add_pd(fiy2,ty);
579 fiz2 = _mm256_add_pd(fiz2,tz);
581 fjx0 = _mm256_add_pd(fjx0,tx);
582 fjy0 = _mm256_add_pd(fjy0,ty);
583 fjz0 = _mm256_add_pd(fjz0,tz);
585 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
586 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
587 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
588 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
590 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
592 /* Inner loop uses 135 flops */
595 /* End of innermost loop */
597 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
598 f+i_coord_offset,fshift+i_shift_offset);
601 /* Update potential energies */
602 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
603 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
605 /* Increment number of inner iterations */
606 inneriter += j_index_end - j_index_start;
608 /* Outer loop uses 20 flops */
611 /* Increment number of outer iterations */
614 /* Update outer/inner flops */
616 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*135);
619 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW3P1_F_avx_256_double
620 * Electrostatics interaction: ReactionField
621 * VdW interaction: CubicSplineTable
622 * Geometry: Water3-Particle
623 * Calculate force/pot: Force
626 nb_kernel_ElecRF_VdwCSTab_GeomW3P1_F_avx_256_double
627 (t_nblist * gmx_restrict nlist,
628 rvec * gmx_restrict xx,
629 rvec * gmx_restrict ff,
630 t_forcerec * gmx_restrict fr,
631 t_mdatoms * gmx_restrict mdatoms,
632 nb_kernel_data_t * gmx_restrict kernel_data,
633 t_nrnb * gmx_restrict nrnb)
635 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
636 * just 0 for non-waters.
637 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
638 * jnr indices corresponding to data put in the four positions in the SIMD register.
640 int i_shift_offset,i_coord_offset,outeriter,inneriter;
641 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
642 int jnrA,jnrB,jnrC,jnrD;
643 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
644 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
645 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
646 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
648 real *shiftvec,*fshift,*x,*f;
649 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
651 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
652 real * vdwioffsetptr0;
653 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
654 real * vdwioffsetptr1;
655 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
656 real * vdwioffsetptr2;
657 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
658 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
659 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
660 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
661 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
662 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
663 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
666 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
669 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
670 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
672 __m128i ifour = _mm_set1_epi32(4);
673 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
675 __m256d dummy_mask,cutoff_mask;
676 __m128 tmpmask0,tmpmask1;
677 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
678 __m256d one = _mm256_set1_pd(1.0);
679 __m256d two = _mm256_set1_pd(2.0);
685 jindex = nlist->jindex;
687 shiftidx = nlist->shift;
689 shiftvec = fr->shift_vec[0];
690 fshift = fr->fshift[0];
691 facel = _mm256_set1_pd(fr->epsfac);
692 charge = mdatoms->chargeA;
693 krf = _mm256_set1_pd(fr->ic->k_rf);
694 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
695 crf = _mm256_set1_pd(fr->ic->c_rf);
696 nvdwtype = fr->ntype;
698 vdwtype = mdatoms->typeA;
700 vftab = kernel_data->table_vdw->data;
701 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
703 /* Setup water-specific parameters */
704 inr = nlist->iinr[0];
705 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
706 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
707 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
708 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
710 /* Avoid stupid compiler warnings */
711 jnrA = jnrB = jnrC = jnrD = 0;
720 for(iidx=0;iidx<4*DIM;iidx++)
725 /* Start outer loop over neighborlists */
726 for(iidx=0; iidx<nri; iidx++)
728 /* Load shift vector for this list */
729 i_shift_offset = DIM*shiftidx[iidx];
731 /* Load limits for loop over neighbors */
732 j_index_start = jindex[iidx];
733 j_index_end = jindex[iidx+1];
735 /* Get outer coordinate index */
737 i_coord_offset = DIM*inr;
739 /* Load i particle coords and add shift vector */
740 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
741 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
743 fix0 = _mm256_setzero_pd();
744 fiy0 = _mm256_setzero_pd();
745 fiz0 = _mm256_setzero_pd();
746 fix1 = _mm256_setzero_pd();
747 fiy1 = _mm256_setzero_pd();
748 fiz1 = _mm256_setzero_pd();
749 fix2 = _mm256_setzero_pd();
750 fiy2 = _mm256_setzero_pd();
751 fiz2 = _mm256_setzero_pd();
753 /* Start inner kernel loop */
754 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
757 /* Get j neighbor index, and coordinate index */
762 j_coord_offsetA = DIM*jnrA;
763 j_coord_offsetB = DIM*jnrB;
764 j_coord_offsetC = DIM*jnrC;
765 j_coord_offsetD = DIM*jnrD;
767 /* load j atom coordinates */
768 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
769 x+j_coord_offsetC,x+j_coord_offsetD,
772 /* Calculate displacement vector */
773 dx00 = _mm256_sub_pd(ix0,jx0);
774 dy00 = _mm256_sub_pd(iy0,jy0);
775 dz00 = _mm256_sub_pd(iz0,jz0);
776 dx10 = _mm256_sub_pd(ix1,jx0);
777 dy10 = _mm256_sub_pd(iy1,jy0);
778 dz10 = _mm256_sub_pd(iz1,jz0);
779 dx20 = _mm256_sub_pd(ix2,jx0);
780 dy20 = _mm256_sub_pd(iy2,jy0);
781 dz20 = _mm256_sub_pd(iz2,jz0);
783 /* Calculate squared distance and things based on it */
784 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
785 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
786 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
788 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
789 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
790 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
792 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
793 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
794 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
796 /* Load parameters for j particles */
797 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
798 charge+jnrC+0,charge+jnrD+0);
799 vdwjidx0A = 2*vdwtype[jnrA+0];
800 vdwjidx0B = 2*vdwtype[jnrB+0];
801 vdwjidx0C = 2*vdwtype[jnrC+0];
802 vdwjidx0D = 2*vdwtype[jnrD+0];
804 fjx0 = _mm256_setzero_pd();
805 fjy0 = _mm256_setzero_pd();
806 fjz0 = _mm256_setzero_pd();
808 /**************************
809 * CALCULATE INTERACTIONS *
810 **************************/
812 r00 = _mm256_mul_pd(rsq00,rinv00);
814 /* Compute parameters for interactions between i and j atoms */
815 qq00 = _mm256_mul_pd(iq0,jq0);
816 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
817 vdwioffsetptr0+vdwjidx0B,
818 vdwioffsetptr0+vdwjidx0C,
819 vdwioffsetptr0+vdwjidx0D,
822 /* Calculate table index by multiplying r with table scale and truncate to integer */
823 rt = _mm256_mul_pd(r00,vftabscale);
824 vfitab = _mm256_cvttpd_epi32(rt);
825 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
826 vfitab = _mm_slli_epi32(vfitab,3);
828 /* REACTION-FIELD ELECTROSTATICS */
829 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
831 /* CUBIC SPLINE TABLE DISPERSION */
832 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
833 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
834 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
835 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
836 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
837 Heps = _mm256_mul_pd(vfeps,H);
838 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
839 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
840 fvdw6 = _mm256_mul_pd(c6_00,FF);
842 /* CUBIC SPLINE TABLE REPULSION */
843 vfitab = _mm_add_epi32(vfitab,ifour);
844 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
845 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
846 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
847 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
848 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
849 Heps = _mm256_mul_pd(vfeps,H);
850 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
851 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
852 fvdw12 = _mm256_mul_pd(c12_00,FF);
853 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
855 fscal = _mm256_add_pd(felec,fvdw);
857 /* Calculate temporary vectorial force */
858 tx = _mm256_mul_pd(fscal,dx00);
859 ty = _mm256_mul_pd(fscal,dy00);
860 tz = _mm256_mul_pd(fscal,dz00);
862 /* Update vectorial force */
863 fix0 = _mm256_add_pd(fix0,tx);
864 fiy0 = _mm256_add_pd(fiy0,ty);
865 fiz0 = _mm256_add_pd(fiz0,tz);
867 fjx0 = _mm256_add_pd(fjx0,tx);
868 fjy0 = _mm256_add_pd(fjy0,ty);
869 fjz0 = _mm256_add_pd(fjz0,tz);
871 /**************************
872 * CALCULATE INTERACTIONS *
873 **************************/
875 /* Compute parameters for interactions between i and j atoms */
876 qq10 = _mm256_mul_pd(iq1,jq0);
878 /* REACTION-FIELD ELECTROSTATICS */
879 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
883 /* Calculate temporary vectorial force */
884 tx = _mm256_mul_pd(fscal,dx10);
885 ty = _mm256_mul_pd(fscal,dy10);
886 tz = _mm256_mul_pd(fscal,dz10);
888 /* Update vectorial force */
889 fix1 = _mm256_add_pd(fix1,tx);
890 fiy1 = _mm256_add_pd(fiy1,ty);
891 fiz1 = _mm256_add_pd(fiz1,tz);
893 fjx0 = _mm256_add_pd(fjx0,tx);
894 fjy0 = _mm256_add_pd(fjy0,ty);
895 fjz0 = _mm256_add_pd(fjz0,tz);
897 /**************************
898 * CALCULATE INTERACTIONS *
899 **************************/
901 /* Compute parameters for interactions between i and j atoms */
902 qq20 = _mm256_mul_pd(iq2,jq0);
904 /* REACTION-FIELD ELECTROSTATICS */
905 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
909 /* Calculate temporary vectorial force */
910 tx = _mm256_mul_pd(fscal,dx20);
911 ty = _mm256_mul_pd(fscal,dy20);
912 tz = _mm256_mul_pd(fscal,dz20);
914 /* Update vectorial force */
915 fix2 = _mm256_add_pd(fix2,tx);
916 fiy2 = _mm256_add_pd(fiy2,ty);
917 fiz2 = _mm256_add_pd(fiz2,tz);
919 fjx0 = _mm256_add_pd(fjx0,tx);
920 fjy0 = _mm256_add_pd(fjy0,ty);
921 fjz0 = _mm256_add_pd(fjz0,tz);
923 fjptrA = f+j_coord_offsetA;
924 fjptrB = f+j_coord_offsetB;
925 fjptrC = f+j_coord_offsetC;
926 fjptrD = f+j_coord_offsetD;
928 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
930 /* Inner loop uses 111 flops */
936 /* Get j neighbor index, and coordinate index */
937 jnrlistA = jjnr[jidx];
938 jnrlistB = jjnr[jidx+1];
939 jnrlistC = jjnr[jidx+2];
940 jnrlistD = jjnr[jidx+3];
941 /* Sign of each element will be negative for non-real atoms.
942 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
943 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
945 tmpmask0 = gmx_mm_castsi128_pd(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
947 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
948 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
949 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
951 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
952 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
953 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
954 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
955 j_coord_offsetA = DIM*jnrA;
956 j_coord_offsetB = DIM*jnrB;
957 j_coord_offsetC = DIM*jnrC;
958 j_coord_offsetD = DIM*jnrD;
960 /* load j atom coordinates */
961 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
962 x+j_coord_offsetC,x+j_coord_offsetD,
965 /* Calculate displacement vector */
966 dx00 = _mm256_sub_pd(ix0,jx0);
967 dy00 = _mm256_sub_pd(iy0,jy0);
968 dz00 = _mm256_sub_pd(iz0,jz0);
969 dx10 = _mm256_sub_pd(ix1,jx0);
970 dy10 = _mm256_sub_pd(iy1,jy0);
971 dz10 = _mm256_sub_pd(iz1,jz0);
972 dx20 = _mm256_sub_pd(ix2,jx0);
973 dy20 = _mm256_sub_pd(iy2,jy0);
974 dz20 = _mm256_sub_pd(iz2,jz0);
976 /* Calculate squared distance and things based on it */
977 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
978 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
979 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
981 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
982 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
983 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
985 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
986 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
987 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
989 /* Load parameters for j particles */
990 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
991 charge+jnrC+0,charge+jnrD+0);
992 vdwjidx0A = 2*vdwtype[jnrA+0];
993 vdwjidx0B = 2*vdwtype[jnrB+0];
994 vdwjidx0C = 2*vdwtype[jnrC+0];
995 vdwjidx0D = 2*vdwtype[jnrD+0];
997 fjx0 = _mm256_setzero_pd();
998 fjy0 = _mm256_setzero_pd();
999 fjz0 = _mm256_setzero_pd();
1001 /**************************
1002 * CALCULATE INTERACTIONS *
1003 **************************/
1005 r00 = _mm256_mul_pd(rsq00,rinv00);
1006 r00 = _mm256_andnot_pd(dummy_mask,r00);
1008 /* Compute parameters for interactions between i and j atoms */
1009 qq00 = _mm256_mul_pd(iq0,jq0);
1010 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
1011 vdwioffsetptr0+vdwjidx0B,
1012 vdwioffsetptr0+vdwjidx0C,
1013 vdwioffsetptr0+vdwjidx0D,
1016 /* Calculate table index by multiplying r with table scale and truncate to integer */
1017 rt = _mm256_mul_pd(r00,vftabscale);
1018 vfitab = _mm256_cvttpd_epi32(rt);
1019 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1020 vfitab = _mm_slli_epi32(vfitab,3);
1022 /* REACTION-FIELD ELECTROSTATICS */
1023 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
1025 /* CUBIC SPLINE TABLE DISPERSION */
1026 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1027 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1028 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1029 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1030 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1031 Heps = _mm256_mul_pd(vfeps,H);
1032 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1033 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1034 fvdw6 = _mm256_mul_pd(c6_00,FF);
1036 /* CUBIC SPLINE TABLE REPULSION */
1037 vfitab = _mm_add_epi32(vfitab,ifour);
1038 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1039 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1040 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1041 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1042 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1043 Heps = _mm256_mul_pd(vfeps,H);
1044 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1045 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1046 fvdw12 = _mm256_mul_pd(c12_00,FF);
1047 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
1049 fscal = _mm256_add_pd(felec,fvdw);
1051 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1053 /* Calculate temporary vectorial force */
1054 tx = _mm256_mul_pd(fscal,dx00);
1055 ty = _mm256_mul_pd(fscal,dy00);
1056 tz = _mm256_mul_pd(fscal,dz00);
1058 /* Update vectorial force */
1059 fix0 = _mm256_add_pd(fix0,tx);
1060 fiy0 = _mm256_add_pd(fiy0,ty);
1061 fiz0 = _mm256_add_pd(fiz0,tz);
1063 fjx0 = _mm256_add_pd(fjx0,tx);
1064 fjy0 = _mm256_add_pd(fjy0,ty);
1065 fjz0 = _mm256_add_pd(fjz0,tz);
1067 /**************************
1068 * CALCULATE INTERACTIONS *
1069 **************************/
1071 /* Compute parameters for interactions between i and j atoms */
1072 qq10 = _mm256_mul_pd(iq1,jq0);
1074 /* REACTION-FIELD ELECTROSTATICS */
1075 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
1079 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1081 /* Calculate temporary vectorial force */
1082 tx = _mm256_mul_pd(fscal,dx10);
1083 ty = _mm256_mul_pd(fscal,dy10);
1084 tz = _mm256_mul_pd(fscal,dz10);
1086 /* Update vectorial force */
1087 fix1 = _mm256_add_pd(fix1,tx);
1088 fiy1 = _mm256_add_pd(fiy1,ty);
1089 fiz1 = _mm256_add_pd(fiz1,tz);
1091 fjx0 = _mm256_add_pd(fjx0,tx);
1092 fjy0 = _mm256_add_pd(fjy0,ty);
1093 fjz0 = _mm256_add_pd(fjz0,tz);
1095 /**************************
1096 * CALCULATE INTERACTIONS *
1097 **************************/
1099 /* Compute parameters for interactions between i and j atoms */
1100 qq20 = _mm256_mul_pd(iq2,jq0);
1102 /* REACTION-FIELD ELECTROSTATICS */
1103 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
1107 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1109 /* Calculate temporary vectorial force */
1110 tx = _mm256_mul_pd(fscal,dx20);
1111 ty = _mm256_mul_pd(fscal,dy20);
1112 tz = _mm256_mul_pd(fscal,dz20);
1114 /* Update vectorial force */
1115 fix2 = _mm256_add_pd(fix2,tx);
1116 fiy2 = _mm256_add_pd(fiy2,ty);
1117 fiz2 = _mm256_add_pd(fiz2,tz);
1119 fjx0 = _mm256_add_pd(fjx0,tx);
1120 fjy0 = _mm256_add_pd(fjy0,ty);
1121 fjz0 = _mm256_add_pd(fjz0,tz);
1123 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1124 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1125 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1126 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1128 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1130 /* Inner loop uses 112 flops */
1133 /* End of innermost loop */
1135 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1136 f+i_coord_offset,fshift+i_shift_offset);
1138 /* Increment number of inner iterations */
1139 inneriter += j_index_end - j_index_start;
1141 /* Outer loop uses 18 flops */
1144 /* Increment number of outer iterations */
1147 /* Update outer/inner flops */
1149 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*112);