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_ElecCoul_VdwCSTab_GeomW4P1_VF_avx_256_double
38 * Electrostatics interaction: Coulomb
39 * VdW interaction: CubicSplineTable
40 * Geometry: Water4-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecCoul_VdwCSTab_GeomW4P1_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 real * vdwioffsetptr3;
77 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
78 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
79 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
80 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
81 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
82 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
83 __m256d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
84 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
87 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
90 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
91 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
93 __m128i ifour = _mm_set1_epi32(4);
94 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
96 __m256d dummy_mask,cutoff_mask;
97 __m128 tmpmask0,tmpmask1;
98 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
99 __m256d one = _mm256_set1_pd(1.0);
100 __m256d two = _mm256_set1_pd(2.0);
106 jindex = nlist->jindex;
108 shiftidx = nlist->shift;
110 shiftvec = fr->shift_vec[0];
111 fshift = fr->fshift[0];
112 facel = _mm256_set1_pd(fr->epsfac);
113 charge = mdatoms->chargeA;
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 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
124 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
125 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
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_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
159 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
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();
170 fix3 = _mm256_setzero_pd();
171 fiy3 = _mm256_setzero_pd();
172 fiz3 = _mm256_setzero_pd();
174 /* Reset potential sums */
175 velecsum = _mm256_setzero_pd();
176 vvdwsum = _mm256_setzero_pd();
178 /* Start inner kernel loop */
179 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
182 /* Get j neighbor index, and coordinate index */
187 j_coord_offsetA = DIM*jnrA;
188 j_coord_offsetB = DIM*jnrB;
189 j_coord_offsetC = DIM*jnrC;
190 j_coord_offsetD = DIM*jnrD;
192 /* load j atom coordinates */
193 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
194 x+j_coord_offsetC,x+j_coord_offsetD,
197 /* Calculate displacement vector */
198 dx00 = _mm256_sub_pd(ix0,jx0);
199 dy00 = _mm256_sub_pd(iy0,jy0);
200 dz00 = _mm256_sub_pd(iz0,jz0);
201 dx10 = _mm256_sub_pd(ix1,jx0);
202 dy10 = _mm256_sub_pd(iy1,jy0);
203 dz10 = _mm256_sub_pd(iz1,jz0);
204 dx20 = _mm256_sub_pd(ix2,jx0);
205 dy20 = _mm256_sub_pd(iy2,jy0);
206 dz20 = _mm256_sub_pd(iz2,jz0);
207 dx30 = _mm256_sub_pd(ix3,jx0);
208 dy30 = _mm256_sub_pd(iy3,jy0);
209 dz30 = _mm256_sub_pd(iz3,jz0);
211 /* Calculate squared distance and things based on it */
212 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
213 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
214 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
215 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
217 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
218 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
219 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
220 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
222 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
223 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
224 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
226 /* Load parameters for j particles */
227 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
228 charge+jnrC+0,charge+jnrD+0);
229 vdwjidx0A = 2*vdwtype[jnrA+0];
230 vdwjidx0B = 2*vdwtype[jnrB+0];
231 vdwjidx0C = 2*vdwtype[jnrC+0];
232 vdwjidx0D = 2*vdwtype[jnrD+0];
234 fjx0 = _mm256_setzero_pd();
235 fjy0 = _mm256_setzero_pd();
236 fjz0 = _mm256_setzero_pd();
238 /**************************
239 * CALCULATE INTERACTIONS *
240 **************************/
242 r00 = _mm256_mul_pd(rsq00,rinv00);
244 /* Compute parameters for interactions between i and j atoms */
245 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
246 vdwioffsetptr0+vdwjidx0B,
247 vdwioffsetptr0+vdwjidx0C,
248 vdwioffsetptr0+vdwjidx0D,
251 /* Calculate table index by multiplying r with table scale and truncate to integer */
252 rt = _mm256_mul_pd(r00,vftabscale);
253 vfitab = _mm256_cvttpd_epi32(rt);
254 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
255 vfitab = _mm_slli_epi32(vfitab,3);
257 /* CUBIC SPLINE TABLE DISPERSION */
258 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
259 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
260 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
261 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
262 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
263 Heps = _mm256_mul_pd(vfeps,H);
264 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
265 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
266 vvdw6 = _mm256_mul_pd(c6_00,VV);
267 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
268 fvdw6 = _mm256_mul_pd(c6_00,FF);
270 /* CUBIC SPLINE TABLE REPULSION */
271 vfitab = _mm_add_epi32(vfitab,ifour);
272 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
273 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
274 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
275 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
276 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
277 Heps = _mm256_mul_pd(vfeps,H);
278 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
279 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
280 vvdw12 = _mm256_mul_pd(c12_00,VV);
281 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
282 fvdw12 = _mm256_mul_pd(c12_00,FF);
283 vvdw = _mm256_add_pd(vvdw12,vvdw6);
284 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
286 /* Update potential sum for this i atom from the interaction with this j atom. */
287 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
291 /* Calculate temporary vectorial force */
292 tx = _mm256_mul_pd(fscal,dx00);
293 ty = _mm256_mul_pd(fscal,dy00);
294 tz = _mm256_mul_pd(fscal,dz00);
296 /* Update vectorial force */
297 fix0 = _mm256_add_pd(fix0,tx);
298 fiy0 = _mm256_add_pd(fiy0,ty);
299 fiz0 = _mm256_add_pd(fiz0,tz);
301 fjx0 = _mm256_add_pd(fjx0,tx);
302 fjy0 = _mm256_add_pd(fjy0,ty);
303 fjz0 = _mm256_add_pd(fjz0,tz);
305 /**************************
306 * CALCULATE INTERACTIONS *
307 **************************/
309 /* Compute parameters for interactions between i and j atoms */
310 qq10 = _mm256_mul_pd(iq1,jq0);
312 /* COULOMB ELECTROSTATICS */
313 velec = _mm256_mul_pd(qq10,rinv10);
314 felec = _mm256_mul_pd(velec,rinvsq10);
316 /* Update potential sum for this i atom from the interaction with this j atom. */
317 velecsum = _mm256_add_pd(velecsum,velec);
321 /* Calculate temporary vectorial force */
322 tx = _mm256_mul_pd(fscal,dx10);
323 ty = _mm256_mul_pd(fscal,dy10);
324 tz = _mm256_mul_pd(fscal,dz10);
326 /* Update vectorial force */
327 fix1 = _mm256_add_pd(fix1,tx);
328 fiy1 = _mm256_add_pd(fiy1,ty);
329 fiz1 = _mm256_add_pd(fiz1,tz);
331 fjx0 = _mm256_add_pd(fjx0,tx);
332 fjy0 = _mm256_add_pd(fjy0,ty);
333 fjz0 = _mm256_add_pd(fjz0,tz);
335 /**************************
336 * CALCULATE INTERACTIONS *
337 **************************/
339 /* Compute parameters for interactions between i and j atoms */
340 qq20 = _mm256_mul_pd(iq2,jq0);
342 /* COULOMB ELECTROSTATICS */
343 velec = _mm256_mul_pd(qq20,rinv20);
344 felec = _mm256_mul_pd(velec,rinvsq20);
346 /* Update potential sum for this i atom from the interaction with this j atom. */
347 velecsum = _mm256_add_pd(velecsum,velec);
351 /* Calculate temporary vectorial force */
352 tx = _mm256_mul_pd(fscal,dx20);
353 ty = _mm256_mul_pd(fscal,dy20);
354 tz = _mm256_mul_pd(fscal,dz20);
356 /* Update vectorial force */
357 fix2 = _mm256_add_pd(fix2,tx);
358 fiy2 = _mm256_add_pd(fiy2,ty);
359 fiz2 = _mm256_add_pd(fiz2,tz);
361 fjx0 = _mm256_add_pd(fjx0,tx);
362 fjy0 = _mm256_add_pd(fjy0,ty);
363 fjz0 = _mm256_add_pd(fjz0,tz);
365 /**************************
366 * CALCULATE INTERACTIONS *
367 **************************/
369 /* Compute parameters for interactions between i and j atoms */
370 qq30 = _mm256_mul_pd(iq3,jq0);
372 /* COULOMB ELECTROSTATICS */
373 velec = _mm256_mul_pd(qq30,rinv30);
374 felec = _mm256_mul_pd(velec,rinvsq30);
376 /* Update potential sum for this i atom from the interaction with this j atom. */
377 velecsum = _mm256_add_pd(velecsum,velec);
381 /* Calculate temporary vectorial force */
382 tx = _mm256_mul_pd(fscal,dx30);
383 ty = _mm256_mul_pd(fscal,dy30);
384 tz = _mm256_mul_pd(fscal,dz30);
386 /* Update vectorial force */
387 fix3 = _mm256_add_pd(fix3,tx);
388 fiy3 = _mm256_add_pd(fiy3,ty);
389 fiz3 = _mm256_add_pd(fiz3,tz);
391 fjx0 = _mm256_add_pd(fjx0,tx);
392 fjy0 = _mm256_add_pd(fjy0,ty);
393 fjz0 = _mm256_add_pd(fjz0,tz);
395 fjptrA = f+j_coord_offsetA;
396 fjptrB = f+j_coord_offsetB;
397 fjptrC = f+j_coord_offsetC;
398 fjptrD = f+j_coord_offsetD;
400 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
402 /* Inner loop uses 140 flops */
408 /* Get j neighbor index, and coordinate index */
409 jnrlistA = jjnr[jidx];
410 jnrlistB = jjnr[jidx+1];
411 jnrlistC = jjnr[jidx+2];
412 jnrlistD = jjnr[jidx+3];
413 /* Sign of each element will be negative for non-real atoms.
414 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
415 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
417 tmpmask0 = gmx_mm_castsi128_pd(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
419 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
420 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
421 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
423 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
424 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
425 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
426 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
427 j_coord_offsetA = DIM*jnrA;
428 j_coord_offsetB = DIM*jnrB;
429 j_coord_offsetC = DIM*jnrC;
430 j_coord_offsetD = DIM*jnrD;
432 /* load j atom coordinates */
433 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
434 x+j_coord_offsetC,x+j_coord_offsetD,
437 /* Calculate displacement vector */
438 dx00 = _mm256_sub_pd(ix0,jx0);
439 dy00 = _mm256_sub_pd(iy0,jy0);
440 dz00 = _mm256_sub_pd(iz0,jz0);
441 dx10 = _mm256_sub_pd(ix1,jx0);
442 dy10 = _mm256_sub_pd(iy1,jy0);
443 dz10 = _mm256_sub_pd(iz1,jz0);
444 dx20 = _mm256_sub_pd(ix2,jx0);
445 dy20 = _mm256_sub_pd(iy2,jy0);
446 dz20 = _mm256_sub_pd(iz2,jz0);
447 dx30 = _mm256_sub_pd(ix3,jx0);
448 dy30 = _mm256_sub_pd(iy3,jy0);
449 dz30 = _mm256_sub_pd(iz3,jz0);
451 /* Calculate squared distance and things based on it */
452 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
453 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
454 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
455 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
457 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
458 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
459 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
460 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
462 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
463 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
464 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
466 /* Load parameters for j particles */
467 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
468 charge+jnrC+0,charge+jnrD+0);
469 vdwjidx0A = 2*vdwtype[jnrA+0];
470 vdwjidx0B = 2*vdwtype[jnrB+0];
471 vdwjidx0C = 2*vdwtype[jnrC+0];
472 vdwjidx0D = 2*vdwtype[jnrD+0];
474 fjx0 = _mm256_setzero_pd();
475 fjy0 = _mm256_setzero_pd();
476 fjz0 = _mm256_setzero_pd();
478 /**************************
479 * CALCULATE INTERACTIONS *
480 **************************/
482 r00 = _mm256_mul_pd(rsq00,rinv00);
483 r00 = _mm256_andnot_pd(dummy_mask,r00);
485 /* Compute parameters for interactions between i and j atoms */
486 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
487 vdwioffsetptr0+vdwjidx0B,
488 vdwioffsetptr0+vdwjidx0C,
489 vdwioffsetptr0+vdwjidx0D,
492 /* Calculate table index by multiplying r with table scale and truncate to integer */
493 rt = _mm256_mul_pd(r00,vftabscale);
494 vfitab = _mm256_cvttpd_epi32(rt);
495 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
496 vfitab = _mm_slli_epi32(vfitab,3);
498 /* CUBIC SPLINE TABLE DISPERSION */
499 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
500 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
501 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
502 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
503 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
504 Heps = _mm256_mul_pd(vfeps,H);
505 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
506 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
507 vvdw6 = _mm256_mul_pd(c6_00,VV);
508 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
509 fvdw6 = _mm256_mul_pd(c6_00,FF);
511 /* CUBIC SPLINE TABLE REPULSION */
512 vfitab = _mm_add_epi32(vfitab,ifour);
513 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
514 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
515 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
516 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
517 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
518 Heps = _mm256_mul_pd(vfeps,H);
519 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
520 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
521 vvdw12 = _mm256_mul_pd(c12_00,VV);
522 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
523 fvdw12 = _mm256_mul_pd(c12_00,FF);
524 vvdw = _mm256_add_pd(vvdw12,vvdw6);
525 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
527 /* Update potential sum for this i atom from the interaction with this j atom. */
528 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
529 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
533 fscal = _mm256_andnot_pd(dummy_mask,fscal);
535 /* Calculate temporary vectorial force */
536 tx = _mm256_mul_pd(fscal,dx00);
537 ty = _mm256_mul_pd(fscal,dy00);
538 tz = _mm256_mul_pd(fscal,dz00);
540 /* Update vectorial force */
541 fix0 = _mm256_add_pd(fix0,tx);
542 fiy0 = _mm256_add_pd(fiy0,ty);
543 fiz0 = _mm256_add_pd(fiz0,tz);
545 fjx0 = _mm256_add_pd(fjx0,tx);
546 fjy0 = _mm256_add_pd(fjy0,ty);
547 fjz0 = _mm256_add_pd(fjz0,tz);
549 /**************************
550 * CALCULATE INTERACTIONS *
551 **************************/
553 /* Compute parameters for interactions between i and j atoms */
554 qq10 = _mm256_mul_pd(iq1,jq0);
556 /* COULOMB ELECTROSTATICS */
557 velec = _mm256_mul_pd(qq10,rinv10);
558 felec = _mm256_mul_pd(velec,rinvsq10);
560 /* Update potential sum for this i atom from the interaction with this j atom. */
561 velec = _mm256_andnot_pd(dummy_mask,velec);
562 velecsum = _mm256_add_pd(velecsum,velec);
566 fscal = _mm256_andnot_pd(dummy_mask,fscal);
568 /* Calculate temporary vectorial force */
569 tx = _mm256_mul_pd(fscal,dx10);
570 ty = _mm256_mul_pd(fscal,dy10);
571 tz = _mm256_mul_pd(fscal,dz10);
573 /* Update vectorial force */
574 fix1 = _mm256_add_pd(fix1,tx);
575 fiy1 = _mm256_add_pd(fiy1,ty);
576 fiz1 = _mm256_add_pd(fiz1,tz);
578 fjx0 = _mm256_add_pd(fjx0,tx);
579 fjy0 = _mm256_add_pd(fjy0,ty);
580 fjz0 = _mm256_add_pd(fjz0,tz);
582 /**************************
583 * CALCULATE INTERACTIONS *
584 **************************/
586 /* Compute parameters for interactions between i and j atoms */
587 qq20 = _mm256_mul_pd(iq2,jq0);
589 /* COULOMB ELECTROSTATICS */
590 velec = _mm256_mul_pd(qq20,rinv20);
591 felec = _mm256_mul_pd(velec,rinvsq20);
593 /* Update potential sum for this i atom from the interaction with this j atom. */
594 velec = _mm256_andnot_pd(dummy_mask,velec);
595 velecsum = _mm256_add_pd(velecsum,velec);
599 fscal = _mm256_andnot_pd(dummy_mask,fscal);
601 /* Calculate temporary vectorial force */
602 tx = _mm256_mul_pd(fscal,dx20);
603 ty = _mm256_mul_pd(fscal,dy20);
604 tz = _mm256_mul_pd(fscal,dz20);
606 /* Update vectorial force */
607 fix2 = _mm256_add_pd(fix2,tx);
608 fiy2 = _mm256_add_pd(fiy2,ty);
609 fiz2 = _mm256_add_pd(fiz2,tz);
611 fjx0 = _mm256_add_pd(fjx0,tx);
612 fjy0 = _mm256_add_pd(fjy0,ty);
613 fjz0 = _mm256_add_pd(fjz0,tz);
615 /**************************
616 * CALCULATE INTERACTIONS *
617 **************************/
619 /* Compute parameters for interactions between i and j atoms */
620 qq30 = _mm256_mul_pd(iq3,jq0);
622 /* COULOMB ELECTROSTATICS */
623 velec = _mm256_mul_pd(qq30,rinv30);
624 felec = _mm256_mul_pd(velec,rinvsq30);
626 /* Update potential sum for this i atom from the interaction with this j atom. */
627 velec = _mm256_andnot_pd(dummy_mask,velec);
628 velecsum = _mm256_add_pd(velecsum,velec);
632 fscal = _mm256_andnot_pd(dummy_mask,fscal);
634 /* Calculate temporary vectorial force */
635 tx = _mm256_mul_pd(fscal,dx30);
636 ty = _mm256_mul_pd(fscal,dy30);
637 tz = _mm256_mul_pd(fscal,dz30);
639 /* Update vectorial force */
640 fix3 = _mm256_add_pd(fix3,tx);
641 fiy3 = _mm256_add_pd(fiy3,ty);
642 fiz3 = _mm256_add_pd(fiz3,tz);
644 fjx0 = _mm256_add_pd(fjx0,tx);
645 fjy0 = _mm256_add_pd(fjy0,ty);
646 fjz0 = _mm256_add_pd(fjz0,tz);
648 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
649 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
650 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
651 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
653 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
655 /* Inner loop uses 141 flops */
658 /* End of innermost loop */
660 gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
661 f+i_coord_offset,fshift+i_shift_offset);
664 /* Update potential energies */
665 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
666 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
668 /* Increment number of inner iterations */
669 inneriter += j_index_end - j_index_start;
671 /* Outer loop uses 26 flops */
674 /* Increment number of outer iterations */
677 /* Update outer/inner flops */
679 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*141);
682 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW4P1_F_avx_256_double
683 * Electrostatics interaction: Coulomb
684 * VdW interaction: CubicSplineTable
685 * Geometry: Water4-Particle
686 * Calculate force/pot: Force
689 nb_kernel_ElecCoul_VdwCSTab_GeomW4P1_F_avx_256_double
690 (t_nblist * gmx_restrict nlist,
691 rvec * gmx_restrict xx,
692 rvec * gmx_restrict ff,
693 t_forcerec * gmx_restrict fr,
694 t_mdatoms * gmx_restrict mdatoms,
695 nb_kernel_data_t * gmx_restrict kernel_data,
696 t_nrnb * gmx_restrict nrnb)
698 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
699 * just 0 for non-waters.
700 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
701 * jnr indices corresponding to data put in the four positions in the SIMD register.
703 int i_shift_offset,i_coord_offset,outeriter,inneriter;
704 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
705 int jnrA,jnrB,jnrC,jnrD;
706 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
707 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
708 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
709 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
711 real *shiftvec,*fshift,*x,*f;
712 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
714 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
715 real * vdwioffsetptr0;
716 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
717 real * vdwioffsetptr1;
718 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
719 real * vdwioffsetptr2;
720 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
721 real * vdwioffsetptr3;
722 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
723 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
724 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
725 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
726 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
727 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
728 __m256d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
729 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
732 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
735 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
736 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
738 __m128i ifour = _mm_set1_epi32(4);
739 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
741 __m256d dummy_mask,cutoff_mask;
742 __m128 tmpmask0,tmpmask1;
743 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
744 __m256d one = _mm256_set1_pd(1.0);
745 __m256d two = _mm256_set1_pd(2.0);
751 jindex = nlist->jindex;
753 shiftidx = nlist->shift;
755 shiftvec = fr->shift_vec[0];
756 fshift = fr->fshift[0];
757 facel = _mm256_set1_pd(fr->epsfac);
758 charge = mdatoms->chargeA;
759 nvdwtype = fr->ntype;
761 vdwtype = mdatoms->typeA;
763 vftab = kernel_data->table_vdw->data;
764 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
766 /* Setup water-specific parameters */
767 inr = nlist->iinr[0];
768 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
769 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
770 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
771 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
773 /* Avoid stupid compiler warnings */
774 jnrA = jnrB = jnrC = jnrD = 0;
783 for(iidx=0;iidx<4*DIM;iidx++)
788 /* Start outer loop over neighborlists */
789 for(iidx=0; iidx<nri; iidx++)
791 /* Load shift vector for this list */
792 i_shift_offset = DIM*shiftidx[iidx];
794 /* Load limits for loop over neighbors */
795 j_index_start = jindex[iidx];
796 j_index_end = jindex[iidx+1];
798 /* Get outer coordinate index */
800 i_coord_offset = DIM*inr;
802 /* Load i particle coords and add shift vector */
803 gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
804 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
806 fix0 = _mm256_setzero_pd();
807 fiy0 = _mm256_setzero_pd();
808 fiz0 = _mm256_setzero_pd();
809 fix1 = _mm256_setzero_pd();
810 fiy1 = _mm256_setzero_pd();
811 fiz1 = _mm256_setzero_pd();
812 fix2 = _mm256_setzero_pd();
813 fiy2 = _mm256_setzero_pd();
814 fiz2 = _mm256_setzero_pd();
815 fix3 = _mm256_setzero_pd();
816 fiy3 = _mm256_setzero_pd();
817 fiz3 = _mm256_setzero_pd();
819 /* Start inner kernel loop */
820 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
823 /* Get j neighbor index, and coordinate index */
828 j_coord_offsetA = DIM*jnrA;
829 j_coord_offsetB = DIM*jnrB;
830 j_coord_offsetC = DIM*jnrC;
831 j_coord_offsetD = DIM*jnrD;
833 /* load j atom coordinates */
834 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
835 x+j_coord_offsetC,x+j_coord_offsetD,
838 /* Calculate displacement vector */
839 dx00 = _mm256_sub_pd(ix0,jx0);
840 dy00 = _mm256_sub_pd(iy0,jy0);
841 dz00 = _mm256_sub_pd(iz0,jz0);
842 dx10 = _mm256_sub_pd(ix1,jx0);
843 dy10 = _mm256_sub_pd(iy1,jy0);
844 dz10 = _mm256_sub_pd(iz1,jz0);
845 dx20 = _mm256_sub_pd(ix2,jx0);
846 dy20 = _mm256_sub_pd(iy2,jy0);
847 dz20 = _mm256_sub_pd(iz2,jz0);
848 dx30 = _mm256_sub_pd(ix3,jx0);
849 dy30 = _mm256_sub_pd(iy3,jy0);
850 dz30 = _mm256_sub_pd(iz3,jz0);
852 /* Calculate squared distance and things based on it */
853 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
854 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
855 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
856 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
858 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
859 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
860 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
861 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
863 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
864 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
865 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
867 /* Load parameters for j particles */
868 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
869 charge+jnrC+0,charge+jnrD+0);
870 vdwjidx0A = 2*vdwtype[jnrA+0];
871 vdwjidx0B = 2*vdwtype[jnrB+0];
872 vdwjidx0C = 2*vdwtype[jnrC+0];
873 vdwjidx0D = 2*vdwtype[jnrD+0];
875 fjx0 = _mm256_setzero_pd();
876 fjy0 = _mm256_setzero_pd();
877 fjz0 = _mm256_setzero_pd();
879 /**************************
880 * CALCULATE INTERACTIONS *
881 **************************/
883 r00 = _mm256_mul_pd(rsq00,rinv00);
885 /* Compute parameters for interactions between i and j atoms */
886 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
887 vdwioffsetptr0+vdwjidx0B,
888 vdwioffsetptr0+vdwjidx0C,
889 vdwioffsetptr0+vdwjidx0D,
892 /* Calculate table index by multiplying r with table scale and truncate to integer */
893 rt = _mm256_mul_pd(r00,vftabscale);
894 vfitab = _mm256_cvttpd_epi32(rt);
895 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
896 vfitab = _mm_slli_epi32(vfitab,3);
898 /* CUBIC SPLINE TABLE DISPERSION */
899 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
900 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
901 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
902 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
903 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
904 Heps = _mm256_mul_pd(vfeps,H);
905 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
906 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
907 fvdw6 = _mm256_mul_pd(c6_00,FF);
909 /* CUBIC SPLINE TABLE REPULSION */
910 vfitab = _mm_add_epi32(vfitab,ifour);
911 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
912 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
913 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
914 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
915 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
916 Heps = _mm256_mul_pd(vfeps,H);
917 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
918 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
919 fvdw12 = _mm256_mul_pd(c12_00,FF);
920 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
924 /* Calculate temporary vectorial force */
925 tx = _mm256_mul_pd(fscal,dx00);
926 ty = _mm256_mul_pd(fscal,dy00);
927 tz = _mm256_mul_pd(fscal,dz00);
929 /* Update vectorial force */
930 fix0 = _mm256_add_pd(fix0,tx);
931 fiy0 = _mm256_add_pd(fiy0,ty);
932 fiz0 = _mm256_add_pd(fiz0,tz);
934 fjx0 = _mm256_add_pd(fjx0,tx);
935 fjy0 = _mm256_add_pd(fjy0,ty);
936 fjz0 = _mm256_add_pd(fjz0,tz);
938 /**************************
939 * CALCULATE INTERACTIONS *
940 **************************/
942 /* Compute parameters for interactions between i and j atoms */
943 qq10 = _mm256_mul_pd(iq1,jq0);
945 /* COULOMB ELECTROSTATICS */
946 velec = _mm256_mul_pd(qq10,rinv10);
947 felec = _mm256_mul_pd(velec,rinvsq10);
951 /* Calculate temporary vectorial force */
952 tx = _mm256_mul_pd(fscal,dx10);
953 ty = _mm256_mul_pd(fscal,dy10);
954 tz = _mm256_mul_pd(fscal,dz10);
956 /* Update vectorial force */
957 fix1 = _mm256_add_pd(fix1,tx);
958 fiy1 = _mm256_add_pd(fiy1,ty);
959 fiz1 = _mm256_add_pd(fiz1,tz);
961 fjx0 = _mm256_add_pd(fjx0,tx);
962 fjy0 = _mm256_add_pd(fjy0,ty);
963 fjz0 = _mm256_add_pd(fjz0,tz);
965 /**************************
966 * CALCULATE INTERACTIONS *
967 **************************/
969 /* Compute parameters for interactions between i and j atoms */
970 qq20 = _mm256_mul_pd(iq2,jq0);
972 /* COULOMB ELECTROSTATICS */
973 velec = _mm256_mul_pd(qq20,rinv20);
974 felec = _mm256_mul_pd(velec,rinvsq20);
978 /* Calculate temporary vectorial force */
979 tx = _mm256_mul_pd(fscal,dx20);
980 ty = _mm256_mul_pd(fscal,dy20);
981 tz = _mm256_mul_pd(fscal,dz20);
983 /* Update vectorial force */
984 fix2 = _mm256_add_pd(fix2,tx);
985 fiy2 = _mm256_add_pd(fiy2,ty);
986 fiz2 = _mm256_add_pd(fiz2,tz);
988 fjx0 = _mm256_add_pd(fjx0,tx);
989 fjy0 = _mm256_add_pd(fjy0,ty);
990 fjz0 = _mm256_add_pd(fjz0,tz);
992 /**************************
993 * CALCULATE INTERACTIONS *
994 **************************/
996 /* Compute parameters for interactions between i and j atoms */
997 qq30 = _mm256_mul_pd(iq3,jq0);
999 /* COULOMB ELECTROSTATICS */
1000 velec = _mm256_mul_pd(qq30,rinv30);
1001 felec = _mm256_mul_pd(velec,rinvsq30);
1005 /* Calculate temporary vectorial force */
1006 tx = _mm256_mul_pd(fscal,dx30);
1007 ty = _mm256_mul_pd(fscal,dy30);
1008 tz = _mm256_mul_pd(fscal,dz30);
1010 /* Update vectorial force */
1011 fix3 = _mm256_add_pd(fix3,tx);
1012 fiy3 = _mm256_add_pd(fiy3,ty);
1013 fiz3 = _mm256_add_pd(fiz3,tz);
1015 fjx0 = _mm256_add_pd(fjx0,tx);
1016 fjy0 = _mm256_add_pd(fjy0,ty);
1017 fjz0 = _mm256_add_pd(fjz0,tz);
1019 fjptrA = f+j_coord_offsetA;
1020 fjptrB = f+j_coord_offsetB;
1021 fjptrC = f+j_coord_offsetC;
1022 fjptrD = f+j_coord_offsetD;
1024 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1026 /* Inner loop uses 129 flops */
1029 if(jidx<j_index_end)
1032 /* Get j neighbor index, and coordinate index */
1033 jnrlistA = jjnr[jidx];
1034 jnrlistB = jjnr[jidx+1];
1035 jnrlistC = jjnr[jidx+2];
1036 jnrlistD = jjnr[jidx+3];
1037 /* Sign of each element will be negative for non-real atoms.
1038 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1039 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1041 tmpmask0 = gmx_mm_castsi128_pd(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1043 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1044 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1045 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1047 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1048 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1049 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1050 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1051 j_coord_offsetA = DIM*jnrA;
1052 j_coord_offsetB = DIM*jnrB;
1053 j_coord_offsetC = DIM*jnrC;
1054 j_coord_offsetD = DIM*jnrD;
1056 /* load j atom coordinates */
1057 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1058 x+j_coord_offsetC,x+j_coord_offsetD,
1061 /* Calculate displacement vector */
1062 dx00 = _mm256_sub_pd(ix0,jx0);
1063 dy00 = _mm256_sub_pd(iy0,jy0);
1064 dz00 = _mm256_sub_pd(iz0,jz0);
1065 dx10 = _mm256_sub_pd(ix1,jx0);
1066 dy10 = _mm256_sub_pd(iy1,jy0);
1067 dz10 = _mm256_sub_pd(iz1,jz0);
1068 dx20 = _mm256_sub_pd(ix2,jx0);
1069 dy20 = _mm256_sub_pd(iy2,jy0);
1070 dz20 = _mm256_sub_pd(iz2,jz0);
1071 dx30 = _mm256_sub_pd(ix3,jx0);
1072 dy30 = _mm256_sub_pd(iy3,jy0);
1073 dz30 = _mm256_sub_pd(iz3,jz0);
1075 /* Calculate squared distance and things based on it */
1076 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1077 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1078 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1079 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
1081 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1082 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1083 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1084 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
1086 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
1087 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
1088 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
1090 /* Load parameters for j particles */
1091 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
1092 charge+jnrC+0,charge+jnrD+0);
1093 vdwjidx0A = 2*vdwtype[jnrA+0];
1094 vdwjidx0B = 2*vdwtype[jnrB+0];
1095 vdwjidx0C = 2*vdwtype[jnrC+0];
1096 vdwjidx0D = 2*vdwtype[jnrD+0];
1098 fjx0 = _mm256_setzero_pd();
1099 fjy0 = _mm256_setzero_pd();
1100 fjz0 = _mm256_setzero_pd();
1102 /**************************
1103 * CALCULATE INTERACTIONS *
1104 **************************/
1106 r00 = _mm256_mul_pd(rsq00,rinv00);
1107 r00 = _mm256_andnot_pd(dummy_mask,r00);
1109 /* Compute parameters for interactions between i and j atoms */
1110 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
1111 vdwioffsetptr0+vdwjidx0B,
1112 vdwioffsetptr0+vdwjidx0C,
1113 vdwioffsetptr0+vdwjidx0D,
1116 /* Calculate table index by multiplying r with table scale and truncate to integer */
1117 rt = _mm256_mul_pd(r00,vftabscale);
1118 vfitab = _mm256_cvttpd_epi32(rt);
1119 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1120 vfitab = _mm_slli_epi32(vfitab,3);
1122 /* CUBIC SPLINE TABLE DISPERSION */
1123 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1124 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1125 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1126 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1127 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1128 Heps = _mm256_mul_pd(vfeps,H);
1129 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1130 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1131 fvdw6 = _mm256_mul_pd(c6_00,FF);
1133 /* CUBIC SPLINE TABLE REPULSION */
1134 vfitab = _mm_add_epi32(vfitab,ifour);
1135 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1136 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1137 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1138 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1139 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1140 Heps = _mm256_mul_pd(vfeps,H);
1141 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1142 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1143 fvdw12 = _mm256_mul_pd(c12_00,FF);
1144 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
1148 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1150 /* Calculate temporary vectorial force */
1151 tx = _mm256_mul_pd(fscal,dx00);
1152 ty = _mm256_mul_pd(fscal,dy00);
1153 tz = _mm256_mul_pd(fscal,dz00);
1155 /* Update vectorial force */
1156 fix0 = _mm256_add_pd(fix0,tx);
1157 fiy0 = _mm256_add_pd(fiy0,ty);
1158 fiz0 = _mm256_add_pd(fiz0,tz);
1160 fjx0 = _mm256_add_pd(fjx0,tx);
1161 fjy0 = _mm256_add_pd(fjy0,ty);
1162 fjz0 = _mm256_add_pd(fjz0,tz);
1164 /**************************
1165 * CALCULATE INTERACTIONS *
1166 **************************/
1168 /* Compute parameters for interactions between i and j atoms */
1169 qq10 = _mm256_mul_pd(iq1,jq0);
1171 /* COULOMB ELECTROSTATICS */
1172 velec = _mm256_mul_pd(qq10,rinv10);
1173 felec = _mm256_mul_pd(velec,rinvsq10);
1177 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1179 /* Calculate temporary vectorial force */
1180 tx = _mm256_mul_pd(fscal,dx10);
1181 ty = _mm256_mul_pd(fscal,dy10);
1182 tz = _mm256_mul_pd(fscal,dz10);
1184 /* Update vectorial force */
1185 fix1 = _mm256_add_pd(fix1,tx);
1186 fiy1 = _mm256_add_pd(fiy1,ty);
1187 fiz1 = _mm256_add_pd(fiz1,tz);
1189 fjx0 = _mm256_add_pd(fjx0,tx);
1190 fjy0 = _mm256_add_pd(fjy0,ty);
1191 fjz0 = _mm256_add_pd(fjz0,tz);
1193 /**************************
1194 * CALCULATE INTERACTIONS *
1195 **************************/
1197 /* Compute parameters for interactions between i and j atoms */
1198 qq20 = _mm256_mul_pd(iq2,jq0);
1200 /* COULOMB ELECTROSTATICS */
1201 velec = _mm256_mul_pd(qq20,rinv20);
1202 felec = _mm256_mul_pd(velec,rinvsq20);
1206 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1208 /* Calculate temporary vectorial force */
1209 tx = _mm256_mul_pd(fscal,dx20);
1210 ty = _mm256_mul_pd(fscal,dy20);
1211 tz = _mm256_mul_pd(fscal,dz20);
1213 /* Update vectorial force */
1214 fix2 = _mm256_add_pd(fix2,tx);
1215 fiy2 = _mm256_add_pd(fiy2,ty);
1216 fiz2 = _mm256_add_pd(fiz2,tz);
1218 fjx0 = _mm256_add_pd(fjx0,tx);
1219 fjy0 = _mm256_add_pd(fjy0,ty);
1220 fjz0 = _mm256_add_pd(fjz0,tz);
1222 /**************************
1223 * CALCULATE INTERACTIONS *
1224 **************************/
1226 /* Compute parameters for interactions between i and j atoms */
1227 qq30 = _mm256_mul_pd(iq3,jq0);
1229 /* COULOMB ELECTROSTATICS */
1230 velec = _mm256_mul_pd(qq30,rinv30);
1231 felec = _mm256_mul_pd(velec,rinvsq30);
1235 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1237 /* Calculate temporary vectorial force */
1238 tx = _mm256_mul_pd(fscal,dx30);
1239 ty = _mm256_mul_pd(fscal,dy30);
1240 tz = _mm256_mul_pd(fscal,dz30);
1242 /* Update vectorial force */
1243 fix3 = _mm256_add_pd(fix3,tx);
1244 fiy3 = _mm256_add_pd(fiy3,ty);
1245 fiz3 = _mm256_add_pd(fiz3,tz);
1247 fjx0 = _mm256_add_pd(fjx0,tx);
1248 fjy0 = _mm256_add_pd(fjy0,ty);
1249 fjz0 = _mm256_add_pd(fjz0,tz);
1251 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1252 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1253 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1254 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1256 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1258 /* Inner loop uses 130 flops */
1261 /* End of innermost loop */
1263 gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1264 f+i_coord_offset,fshift+i_shift_offset);
1266 /* Increment number of inner iterations */
1267 inneriter += j_index_end - j_index_start;
1269 /* Outer loop uses 24 flops */
1272 /* Increment number of outer iterations */
1275 /* Update outer/inner flops */
1277 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*130);