2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
36 * Note: this file was generated by the GROMACS avx_256_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_avx_256_double.h"
48 #include "kernelutil_x86_avx_256_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW4P1_VF_avx_256_double
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: CubicSplineTable
54 * Geometry: Water4-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRF_VdwCSTab_GeomW4P1_VF_avx_256_double
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
77 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
83 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
84 real * vdwioffsetptr0;
85 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
86 real * vdwioffsetptr1;
87 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 real * vdwioffsetptr2;
89 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
90 real * vdwioffsetptr3;
91 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
92 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
93 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
94 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
95 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
96 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
97 __m256d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
98 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
101 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
104 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
105 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
107 __m128i ifour = _mm_set1_epi32(4);
108 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
110 __m256d dummy_mask,cutoff_mask;
111 __m128 tmpmask0,tmpmask1;
112 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
113 __m256d one = _mm256_set1_pd(1.0);
114 __m256d two = _mm256_set1_pd(2.0);
120 jindex = nlist->jindex;
122 shiftidx = nlist->shift;
124 shiftvec = fr->shift_vec[0];
125 fshift = fr->fshift[0];
126 facel = _mm256_set1_pd(fr->epsfac);
127 charge = mdatoms->chargeA;
128 krf = _mm256_set1_pd(fr->ic->k_rf);
129 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
130 crf = _mm256_set1_pd(fr->ic->c_rf);
131 nvdwtype = fr->ntype;
133 vdwtype = mdatoms->typeA;
135 vftab = kernel_data->table_vdw->data;
136 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
138 /* Setup water-specific parameters */
139 inr = nlist->iinr[0];
140 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
141 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
142 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
143 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
145 /* Avoid stupid compiler warnings */
146 jnrA = jnrB = jnrC = jnrD = 0;
155 for(iidx=0;iidx<4*DIM;iidx++)
160 /* Start outer loop over neighborlists */
161 for(iidx=0; iidx<nri; iidx++)
163 /* Load shift vector for this list */
164 i_shift_offset = DIM*shiftidx[iidx];
166 /* Load limits for loop over neighbors */
167 j_index_start = jindex[iidx];
168 j_index_end = jindex[iidx+1];
170 /* Get outer coordinate index */
172 i_coord_offset = DIM*inr;
174 /* Load i particle coords and add shift vector */
175 gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
176 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
178 fix0 = _mm256_setzero_pd();
179 fiy0 = _mm256_setzero_pd();
180 fiz0 = _mm256_setzero_pd();
181 fix1 = _mm256_setzero_pd();
182 fiy1 = _mm256_setzero_pd();
183 fiz1 = _mm256_setzero_pd();
184 fix2 = _mm256_setzero_pd();
185 fiy2 = _mm256_setzero_pd();
186 fiz2 = _mm256_setzero_pd();
187 fix3 = _mm256_setzero_pd();
188 fiy3 = _mm256_setzero_pd();
189 fiz3 = _mm256_setzero_pd();
191 /* Reset potential sums */
192 velecsum = _mm256_setzero_pd();
193 vvdwsum = _mm256_setzero_pd();
195 /* Start inner kernel loop */
196 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
199 /* Get j neighbor index, and coordinate index */
204 j_coord_offsetA = DIM*jnrA;
205 j_coord_offsetB = DIM*jnrB;
206 j_coord_offsetC = DIM*jnrC;
207 j_coord_offsetD = DIM*jnrD;
209 /* load j atom coordinates */
210 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
211 x+j_coord_offsetC,x+j_coord_offsetD,
214 /* Calculate displacement vector */
215 dx00 = _mm256_sub_pd(ix0,jx0);
216 dy00 = _mm256_sub_pd(iy0,jy0);
217 dz00 = _mm256_sub_pd(iz0,jz0);
218 dx10 = _mm256_sub_pd(ix1,jx0);
219 dy10 = _mm256_sub_pd(iy1,jy0);
220 dz10 = _mm256_sub_pd(iz1,jz0);
221 dx20 = _mm256_sub_pd(ix2,jx0);
222 dy20 = _mm256_sub_pd(iy2,jy0);
223 dz20 = _mm256_sub_pd(iz2,jz0);
224 dx30 = _mm256_sub_pd(ix3,jx0);
225 dy30 = _mm256_sub_pd(iy3,jy0);
226 dz30 = _mm256_sub_pd(iz3,jz0);
228 /* Calculate squared distance and things based on it */
229 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
230 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
231 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
232 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
234 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
235 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
236 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
237 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
239 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
240 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
241 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
243 /* Load parameters for j particles */
244 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
245 charge+jnrC+0,charge+jnrD+0);
246 vdwjidx0A = 2*vdwtype[jnrA+0];
247 vdwjidx0B = 2*vdwtype[jnrB+0];
248 vdwjidx0C = 2*vdwtype[jnrC+0];
249 vdwjidx0D = 2*vdwtype[jnrD+0];
251 fjx0 = _mm256_setzero_pd();
252 fjy0 = _mm256_setzero_pd();
253 fjz0 = _mm256_setzero_pd();
255 /**************************
256 * CALCULATE INTERACTIONS *
257 **************************/
259 r00 = _mm256_mul_pd(rsq00,rinv00);
261 /* Compute parameters for interactions between i and j atoms */
262 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
263 vdwioffsetptr0+vdwjidx0B,
264 vdwioffsetptr0+vdwjidx0C,
265 vdwioffsetptr0+vdwjidx0D,
268 /* Calculate table index by multiplying r with table scale and truncate to integer */
269 rt = _mm256_mul_pd(r00,vftabscale);
270 vfitab = _mm256_cvttpd_epi32(rt);
271 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
272 vfitab = _mm_slli_epi32(vfitab,3);
274 /* CUBIC SPLINE TABLE DISPERSION */
275 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
276 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
277 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
278 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
279 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
280 Heps = _mm256_mul_pd(vfeps,H);
281 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
282 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
283 vvdw6 = _mm256_mul_pd(c6_00,VV);
284 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
285 fvdw6 = _mm256_mul_pd(c6_00,FF);
287 /* CUBIC SPLINE TABLE REPULSION */
288 vfitab = _mm_add_epi32(vfitab,ifour);
289 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
290 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
291 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
292 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
293 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
294 Heps = _mm256_mul_pd(vfeps,H);
295 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
296 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
297 vvdw12 = _mm256_mul_pd(c12_00,VV);
298 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
299 fvdw12 = _mm256_mul_pd(c12_00,FF);
300 vvdw = _mm256_add_pd(vvdw12,vvdw6);
301 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
303 /* Update potential sum for this i atom from the interaction with this j atom. */
304 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
308 /* Calculate temporary vectorial force */
309 tx = _mm256_mul_pd(fscal,dx00);
310 ty = _mm256_mul_pd(fscal,dy00);
311 tz = _mm256_mul_pd(fscal,dz00);
313 /* Update vectorial force */
314 fix0 = _mm256_add_pd(fix0,tx);
315 fiy0 = _mm256_add_pd(fiy0,ty);
316 fiz0 = _mm256_add_pd(fiz0,tz);
318 fjx0 = _mm256_add_pd(fjx0,tx);
319 fjy0 = _mm256_add_pd(fjy0,ty);
320 fjz0 = _mm256_add_pd(fjz0,tz);
322 /**************************
323 * CALCULATE INTERACTIONS *
324 **************************/
326 /* Compute parameters for interactions between i and j atoms */
327 qq10 = _mm256_mul_pd(iq1,jq0);
329 /* REACTION-FIELD ELECTROSTATICS */
330 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
331 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
333 /* Update potential sum for this i atom from the interaction with this j atom. */
334 velecsum = _mm256_add_pd(velecsum,velec);
338 /* Calculate temporary vectorial force */
339 tx = _mm256_mul_pd(fscal,dx10);
340 ty = _mm256_mul_pd(fscal,dy10);
341 tz = _mm256_mul_pd(fscal,dz10);
343 /* Update vectorial force */
344 fix1 = _mm256_add_pd(fix1,tx);
345 fiy1 = _mm256_add_pd(fiy1,ty);
346 fiz1 = _mm256_add_pd(fiz1,tz);
348 fjx0 = _mm256_add_pd(fjx0,tx);
349 fjy0 = _mm256_add_pd(fjy0,ty);
350 fjz0 = _mm256_add_pd(fjz0,tz);
352 /**************************
353 * CALCULATE INTERACTIONS *
354 **************************/
356 /* Compute parameters for interactions between i and j atoms */
357 qq20 = _mm256_mul_pd(iq2,jq0);
359 /* REACTION-FIELD ELECTROSTATICS */
360 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
361 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
363 /* Update potential sum for this i atom from the interaction with this j atom. */
364 velecsum = _mm256_add_pd(velecsum,velec);
368 /* Calculate temporary vectorial force */
369 tx = _mm256_mul_pd(fscal,dx20);
370 ty = _mm256_mul_pd(fscal,dy20);
371 tz = _mm256_mul_pd(fscal,dz20);
373 /* Update vectorial force */
374 fix2 = _mm256_add_pd(fix2,tx);
375 fiy2 = _mm256_add_pd(fiy2,ty);
376 fiz2 = _mm256_add_pd(fiz2,tz);
378 fjx0 = _mm256_add_pd(fjx0,tx);
379 fjy0 = _mm256_add_pd(fjy0,ty);
380 fjz0 = _mm256_add_pd(fjz0,tz);
382 /**************************
383 * CALCULATE INTERACTIONS *
384 **************************/
386 /* Compute parameters for interactions between i and j atoms */
387 qq30 = _mm256_mul_pd(iq3,jq0);
389 /* REACTION-FIELD ELECTROSTATICS */
390 velec = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_add_pd(rinv30,_mm256_mul_pd(krf,rsq30)),crf));
391 felec = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_mul_pd(rinv30,rinvsq30),krf2));
393 /* Update potential sum for this i atom from the interaction with this j atom. */
394 velecsum = _mm256_add_pd(velecsum,velec);
398 /* Calculate temporary vectorial force */
399 tx = _mm256_mul_pd(fscal,dx30);
400 ty = _mm256_mul_pd(fscal,dy30);
401 tz = _mm256_mul_pd(fscal,dz30);
403 /* Update vectorial force */
404 fix3 = _mm256_add_pd(fix3,tx);
405 fiy3 = _mm256_add_pd(fiy3,ty);
406 fiz3 = _mm256_add_pd(fiz3,tz);
408 fjx0 = _mm256_add_pd(fjx0,tx);
409 fjy0 = _mm256_add_pd(fjy0,ty);
410 fjz0 = _mm256_add_pd(fjz0,tz);
412 fjptrA = f+j_coord_offsetA;
413 fjptrB = f+j_coord_offsetB;
414 fjptrC = f+j_coord_offsetC;
415 fjptrD = f+j_coord_offsetD;
417 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
419 /* Inner loop uses 155 flops */
425 /* Get j neighbor index, and coordinate index */
426 jnrlistA = jjnr[jidx];
427 jnrlistB = jjnr[jidx+1];
428 jnrlistC = jjnr[jidx+2];
429 jnrlistD = jjnr[jidx+3];
430 /* Sign of each element will be negative for non-real atoms.
431 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
432 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
434 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
436 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
437 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
438 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
440 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
441 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
442 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
443 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
444 j_coord_offsetA = DIM*jnrA;
445 j_coord_offsetB = DIM*jnrB;
446 j_coord_offsetC = DIM*jnrC;
447 j_coord_offsetD = DIM*jnrD;
449 /* load j atom coordinates */
450 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
451 x+j_coord_offsetC,x+j_coord_offsetD,
454 /* Calculate displacement vector */
455 dx00 = _mm256_sub_pd(ix0,jx0);
456 dy00 = _mm256_sub_pd(iy0,jy0);
457 dz00 = _mm256_sub_pd(iz0,jz0);
458 dx10 = _mm256_sub_pd(ix1,jx0);
459 dy10 = _mm256_sub_pd(iy1,jy0);
460 dz10 = _mm256_sub_pd(iz1,jz0);
461 dx20 = _mm256_sub_pd(ix2,jx0);
462 dy20 = _mm256_sub_pd(iy2,jy0);
463 dz20 = _mm256_sub_pd(iz2,jz0);
464 dx30 = _mm256_sub_pd(ix3,jx0);
465 dy30 = _mm256_sub_pd(iy3,jy0);
466 dz30 = _mm256_sub_pd(iz3,jz0);
468 /* Calculate squared distance and things based on it */
469 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
470 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
471 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
472 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
474 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
475 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
476 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
477 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
479 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
480 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
481 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
483 /* Load parameters for j particles */
484 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
485 charge+jnrC+0,charge+jnrD+0);
486 vdwjidx0A = 2*vdwtype[jnrA+0];
487 vdwjidx0B = 2*vdwtype[jnrB+0];
488 vdwjidx0C = 2*vdwtype[jnrC+0];
489 vdwjidx0D = 2*vdwtype[jnrD+0];
491 fjx0 = _mm256_setzero_pd();
492 fjy0 = _mm256_setzero_pd();
493 fjz0 = _mm256_setzero_pd();
495 /**************************
496 * CALCULATE INTERACTIONS *
497 **************************/
499 r00 = _mm256_mul_pd(rsq00,rinv00);
500 r00 = _mm256_andnot_pd(dummy_mask,r00);
502 /* Compute parameters for interactions between i and j atoms */
503 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
504 vdwioffsetptr0+vdwjidx0B,
505 vdwioffsetptr0+vdwjidx0C,
506 vdwioffsetptr0+vdwjidx0D,
509 /* Calculate table index by multiplying r with table scale and truncate to integer */
510 rt = _mm256_mul_pd(r00,vftabscale);
511 vfitab = _mm256_cvttpd_epi32(rt);
512 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
513 vfitab = _mm_slli_epi32(vfitab,3);
515 /* CUBIC SPLINE TABLE DISPERSION */
516 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
517 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
518 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
519 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
520 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
521 Heps = _mm256_mul_pd(vfeps,H);
522 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
523 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
524 vvdw6 = _mm256_mul_pd(c6_00,VV);
525 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
526 fvdw6 = _mm256_mul_pd(c6_00,FF);
528 /* CUBIC SPLINE TABLE REPULSION */
529 vfitab = _mm_add_epi32(vfitab,ifour);
530 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
531 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
532 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
533 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
534 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
535 Heps = _mm256_mul_pd(vfeps,H);
536 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
537 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
538 vvdw12 = _mm256_mul_pd(c12_00,VV);
539 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
540 fvdw12 = _mm256_mul_pd(c12_00,FF);
541 vvdw = _mm256_add_pd(vvdw12,vvdw6);
542 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
544 /* Update potential sum for this i atom from the interaction with this j atom. */
545 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
546 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
550 fscal = _mm256_andnot_pd(dummy_mask,fscal);
552 /* Calculate temporary vectorial force */
553 tx = _mm256_mul_pd(fscal,dx00);
554 ty = _mm256_mul_pd(fscal,dy00);
555 tz = _mm256_mul_pd(fscal,dz00);
557 /* Update vectorial force */
558 fix0 = _mm256_add_pd(fix0,tx);
559 fiy0 = _mm256_add_pd(fiy0,ty);
560 fiz0 = _mm256_add_pd(fiz0,tz);
562 fjx0 = _mm256_add_pd(fjx0,tx);
563 fjy0 = _mm256_add_pd(fjy0,ty);
564 fjz0 = _mm256_add_pd(fjz0,tz);
566 /**************************
567 * CALCULATE INTERACTIONS *
568 **************************/
570 /* Compute parameters for interactions between i and j atoms */
571 qq10 = _mm256_mul_pd(iq1,jq0);
573 /* REACTION-FIELD ELECTROSTATICS */
574 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
575 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
577 /* Update potential sum for this i atom from the interaction with this j atom. */
578 velec = _mm256_andnot_pd(dummy_mask,velec);
579 velecsum = _mm256_add_pd(velecsum,velec);
583 fscal = _mm256_andnot_pd(dummy_mask,fscal);
585 /* Calculate temporary vectorial force */
586 tx = _mm256_mul_pd(fscal,dx10);
587 ty = _mm256_mul_pd(fscal,dy10);
588 tz = _mm256_mul_pd(fscal,dz10);
590 /* Update vectorial force */
591 fix1 = _mm256_add_pd(fix1,tx);
592 fiy1 = _mm256_add_pd(fiy1,ty);
593 fiz1 = _mm256_add_pd(fiz1,tz);
595 fjx0 = _mm256_add_pd(fjx0,tx);
596 fjy0 = _mm256_add_pd(fjy0,ty);
597 fjz0 = _mm256_add_pd(fjz0,tz);
599 /**************************
600 * CALCULATE INTERACTIONS *
601 **************************/
603 /* Compute parameters for interactions between i and j atoms */
604 qq20 = _mm256_mul_pd(iq2,jq0);
606 /* REACTION-FIELD ELECTROSTATICS */
607 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
608 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
610 /* Update potential sum for this i atom from the interaction with this j atom. */
611 velec = _mm256_andnot_pd(dummy_mask,velec);
612 velecsum = _mm256_add_pd(velecsum,velec);
616 fscal = _mm256_andnot_pd(dummy_mask,fscal);
618 /* Calculate temporary vectorial force */
619 tx = _mm256_mul_pd(fscal,dx20);
620 ty = _mm256_mul_pd(fscal,dy20);
621 tz = _mm256_mul_pd(fscal,dz20);
623 /* Update vectorial force */
624 fix2 = _mm256_add_pd(fix2,tx);
625 fiy2 = _mm256_add_pd(fiy2,ty);
626 fiz2 = _mm256_add_pd(fiz2,tz);
628 fjx0 = _mm256_add_pd(fjx0,tx);
629 fjy0 = _mm256_add_pd(fjy0,ty);
630 fjz0 = _mm256_add_pd(fjz0,tz);
632 /**************************
633 * CALCULATE INTERACTIONS *
634 **************************/
636 /* Compute parameters for interactions between i and j atoms */
637 qq30 = _mm256_mul_pd(iq3,jq0);
639 /* REACTION-FIELD ELECTROSTATICS */
640 velec = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_add_pd(rinv30,_mm256_mul_pd(krf,rsq30)),crf));
641 felec = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_mul_pd(rinv30,rinvsq30),krf2));
643 /* Update potential sum for this i atom from the interaction with this j atom. */
644 velec = _mm256_andnot_pd(dummy_mask,velec);
645 velecsum = _mm256_add_pd(velecsum,velec);
649 fscal = _mm256_andnot_pd(dummy_mask,fscal);
651 /* Calculate temporary vectorial force */
652 tx = _mm256_mul_pd(fscal,dx30);
653 ty = _mm256_mul_pd(fscal,dy30);
654 tz = _mm256_mul_pd(fscal,dz30);
656 /* Update vectorial force */
657 fix3 = _mm256_add_pd(fix3,tx);
658 fiy3 = _mm256_add_pd(fiy3,ty);
659 fiz3 = _mm256_add_pd(fiz3,tz);
661 fjx0 = _mm256_add_pd(fjx0,tx);
662 fjy0 = _mm256_add_pd(fjy0,ty);
663 fjz0 = _mm256_add_pd(fjz0,tz);
665 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
666 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
667 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
668 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
670 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
672 /* Inner loop uses 156 flops */
675 /* End of innermost loop */
677 gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
678 f+i_coord_offset,fshift+i_shift_offset);
681 /* Update potential energies */
682 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
683 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
685 /* Increment number of inner iterations */
686 inneriter += j_index_end - j_index_start;
688 /* Outer loop uses 26 flops */
691 /* Increment number of outer iterations */
694 /* Update outer/inner flops */
696 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*156);
699 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW4P1_F_avx_256_double
700 * Electrostatics interaction: ReactionField
701 * VdW interaction: CubicSplineTable
702 * Geometry: Water4-Particle
703 * Calculate force/pot: Force
706 nb_kernel_ElecRF_VdwCSTab_GeomW4P1_F_avx_256_double
707 (t_nblist * gmx_restrict nlist,
708 rvec * gmx_restrict xx,
709 rvec * gmx_restrict ff,
710 t_forcerec * gmx_restrict fr,
711 t_mdatoms * gmx_restrict mdatoms,
712 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
713 t_nrnb * gmx_restrict nrnb)
715 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
716 * just 0 for non-waters.
717 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
718 * jnr indices corresponding to data put in the four positions in the SIMD register.
720 int i_shift_offset,i_coord_offset,outeriter,inneriter;
721 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
722 int jnrA,jnrB,jnrC,jnrD;
723 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
724 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
725 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
726 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
728 real *shiftvec,*fshift,*x,*f;
729 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
731 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
732 real * vdwioffsetptr0;
733 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
734 real * vdwioffsetptr1;
735 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
736 real * vdwioffsetptr2;
737 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
738 real * vdwioffsetptr3;
739 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
740 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
741 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
742 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
743 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
744 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
745 __m256d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
746 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
749 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
752 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
753 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
755 __m128i ifour = _mm_set1_epi32(4);
756 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
758 __m256d dummy_mask,cutoff_mask;
759 __m128 tmpmask0,tmpmask1;
760 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
761 __m256d one = _mm256_set1_pd(1.0);
762 __m256d two = _mm256_set1_pd(2.0);
768 jindex = nlist->jindex;
770 shiftidx = nlist->shift;
772 shiftvec = fr->shift_vec[0];
773 fshift = fr->fshift[0];
774 facel = _mm256_set1_pd(fr->epsfac);
775 charge = mdatoms->chargeA;
776 krf = _mm256_set1_pd(fr->ic->k_rf);
777 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
778 crf = _mm256_set1_pd(fr->ic->c_rf);
779 nvdwtype = fr->ntype;
781 vdwtype = mdatoms->typeA;
783 vftab = kernel_data->table_vdw->data;
784 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
786 /* Setup water-specific parameters */
787 inr = nlist->iinr[0];
788 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
789 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
790 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
791 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
793 /* Avoid stupid compiler warnings */
794 jnrA = jnrB = jnrC = jnrD = 0;
803 for(iidx=0;iidx<4*DIM;iidx++)
808 /* Start outer loop over neighborlists */
809 for(iidx=0; iidx<nri; iidx++)
811 /* Load shift vector for this list */
812 i_shift_offset = DIM*shiftidx[iidx];
814 /* Load limits for loop over neighbors */
815 j_index_start = jindex[iidx];
816 j_index_end = jindex[iidx+1];
818 /* Get outer coordinate index */
820 i_coord_offset = DIM*inr;
822 /* Load i particle coords and add shift vector */
823 gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
824 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
826 fix0 = _mm256_setzero_pd();
827 fiy0 = _mm256_setzero_pd();
828 fiz0 = _mm256_setzero_pd();
829 fix1 = _mm256_setzero_pd();
830 fiy1 = _mm256_setzero_pd();
831 fiz1 = _mm256_setzero_pd();
832 fix2 = _mm256_setzero_pd();
833 fiy2 = _mm256_setzero_pd();
834 fiz2 = _mm256_setzero_pd();
835 fix3 = _mm256_setzero_pd();
836 fiy3 = _mm256_setzero_pd();
837 fiz3 = _mm256_setzero_pd();
839 /* Start inner kernel loop */
840 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
843 /* Get j neighbor index, and coordinate index */
848 j_coord_offsetA = DIM*jnrA;
849 j_coord_offsetB = DIM*jnrB;
850 j_coord_offsetC = DIM*jnrC;
851 j_coord_offsetD = DIM*jnrD;
853 /* load j atom coordinates */
854 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
855 x+j_coord_offsetC,x+j_coord_offsetD,
858 /* Calculate displacement vector */
859 dx00 = _mm256_sub_pd(ix0,jx0);
860 dy00 = _mm256_sub_pd(iy0,jy0);
861 dz00 = _mm256_sub_pd(iz0,jz0);
862 dx10 = _mm256_sub_pd(ix1,jx0);
863 dy10 = _mm256_sub_pd(iy1,jy0);
864 dz10 = _mm256_sub_pd(iz1,jz0);
865 dx20 = _mm256_sub_pd(ix2,jx0);
866 dy20 = _mm256_sub_pd(iy2,jy0);
867 dz20 = _mm256_sub_pd(iz2,jz0);
868 dx30 = _mm256_sub_pd(ix3,jx0);
869 dy30 = _mm256_sub_pd(iy3,jy0);
870 dz30 = _mm256_sub_pd(iz3,jz0);
872 /* Calculate squared distance and things based on it */
873 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
874 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
875 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
876 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
878 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
879 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
880 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
881 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
883 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
884 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
885 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
887 /* Load parameters for j particles */
888 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
889 charge+jnrC+0,charge+jnrD+0);
890 vdwjidx0A = 2*vdwtype[jnrA+0];
891 vdwjidx0B = 2*vdwtype[jnrB+0];
892 vdwjidx0C = 2*vdwtype[jnrC+0];
893 vdwjidx0D = 2*vdwtype[jnrD+0];
895 fjx0 = _mm256_setzero_pd();
896 fjy0 = _mm256_setzero_pd();
897 fjz0 = _mm256_setzero_pd();
899 /**************************
900 * CALCULATE INTERACTIONS *
901 **************************/
903 r00 = _mm256_mul_pd(rsq00,rinv00);
905 /* Compute parameters for interactions between i and j atoms */
906 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
907 vdwioffsetptr0+vdwjidx0B,
908 vdwioffsetptr0+vdwjidx0C,
909 vdwioffsetptr0+vdwjidx0D,
912 /* Calculate table index by multiplying r with table scale and truncate to integer */
913 rt = _mm256_mul_pd(r00,vftabscale);
914 vfitab = _mm256_cvttpd_epi32(rt);
915 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
916 vfitab = _mm_slli_epi32(vfitab,3);
918 /* CUBIC SPLINE TABLE DISPERSION */
919 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
920 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
921 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
922 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
923 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
924 Heps = _mm256_mul_pd(vfeps,H);
925 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
926 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
927 fvdw6 = _mm256_mul_pd(c6_00,FF);
929 /* CUBIC SPLINE TABLE REPULSION */
930 vfitab = _mm_add_epi32(vfitab,ifour);
931 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
932 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
933 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
934 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
935 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
936 Heps = _mm256_mul_pd(vfeps,H);
937 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
938 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
939 fvdw12 = _mm256_mul_pd(c12_00,FF);
940 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
944 /* Calculate temporary vectorial force */
945 tx = _mm256_mul_pd(fscal,dx00);
946 ty = _mm256_mul_pd(fscal,dy00);
947 tz = _mm256_mul_pd(fscal,dz00);
949 /* Update vectorial force */
950 fix0 = _mm256_add_pd(fix0,tx);
951 fiy0 = _mm256_add_pd(fiy0,ty);
952 fiz0 = _mm256_add_pd(fiz0,tz);
954 fjx0 = _mm256_add_pd(fjx0,tx);
955 fjy0 = _mm256_add_pd(fjy0,ty);
956 fjz0 = _mm256_add_pd(fjz0,tz);
958 /**************************
959 * CALCULATE INTERACTIONS *
960 **************************/
962 /* Compute parameters for interactions between i and j atoms */
963 qq10 = _mm256_mul_pd(iq1,jq0);
965 /* REACTION-FIELD ELECTROSTATICS */
966 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
970 /* Calculate temporary vectorial force */
971 tx = _mm256_mul_pd(fscal,dx10);
972 ty = _mm256_mul_pd(fscal,dy10);
973 tz = _mm256_mul_pd(fscal,dz10);
975 /* Update vectorial force */
976 fix1 = _mm256_add_pd(fix1,tx);
977 fiy1 = _mm256_add_pd(fiy1,ty);
978 fiz1 = _mm256_add_pd(fiz1,tz);
980 fjx0 = _mm256_add_pd(fjx0,tx);
981 fjy0 = _mm256_add_pd(fjy0,ty);
982 fjz0 = _mm256_add_pd(fjz0,tz);
984 /**************************
985 * CALCULATE INTERACTIONS *
986 **************************/
988 /* Compute parameters for interactions between i and j atoms */
989 qq20 = _mm256_mul_pd(iq2,jq0);
991 /* REACTION-FIELD ELECTROSTATICS */
992 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
996 /* Calculate temporary vectorial force */
997 tx = _mm256_mul_pd(fscal,dx20);
998 ty = _mm256_mul_pd(fscal,dy20);
999 tz = _mm256_mul_pd(fscal,dz20);
1001 /* Update vectorial force */
1002 fix2 = _mm256_add_pd(fix2,tx);
1003 fiy2 = _mm256_add_pd(fiy2,ty);
1004 fiz2 = _mm256_add_pd(fiz2,tz);
1006 fjx0 = _mm256_add_pd(fjx0,tx);
1007 fjy0 = _mm256_add_pd(fjy0,ty);
1008 fjz0 = _mm256_add_pd(fjz0,tz);
1010 /**************************
1011 * CALCULATE INTERACTIONS *
1012 **************************/
1014 /* Compute parameters for interactions between i and j atoms */
1015 qq30 = _mm256_mul_pd(iq3,jq0);
1017 /* REACTION-FIELD ELECTROSTATICS */
1018 felec = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_mul_pd(rinv30,rinvsq30),krf2));
1022 /* Calculate temporary vectorial force */
1023 tx = _mm256_mul_pd(fscal,dx30);
1024 ty = _mm256_mul_pd(fscal,dy30);
1025 tz = _mm256_mul_pd(fscal,dz30);
1027 /* Update vectorial force */
1028 fix3 = _mm256_add_pd(fix3,tx);
1029 fiy3 = _mm256_add_pd(fiy3,ty);
1030 fiz3 = _mm256_add_pd(fiz3,tz);
1032 fjx0 = _mm256_add_pd(fjx0,tx);
1033 fjy0 = _mm256_add_pd(fjy0,ty);
1034 fjz0 = _mm256_add_pd(fjz0,tz);
1036 fjptrA = f+j_coord_offsetA;
1037 fjptrB = f+j_coord_offsetB;
1038 fjptrC = f+j_coord_offsetC;
1039 fjptrD = f+j_coord_offsetD;
1041 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1043 /* Inner loop uses 132 flops */
1046 if(jidx<j_index_end)
1049 /* Get j neighbor index, and coordinate index */
1050 jnrlistA = jjnr[jidx];
1051 jnrlistB = jjnr[jidx+1];
1052 jnrlistC = jjnr[jidx+2];
1053 jnrlistD = jjnr[jidx+3];
1054 /* Sign of each element will be negative for non-real atoms.
1055 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1056 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1058 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1060 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1061 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1062 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1064 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1065 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1066 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1067 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1068 j_coord_offsetA = DIM*jnrA;
1069 j_coord_offsetB = DIM*jnrB;
1070 j_coord_offsetC = DIM*jnrC;
1071 j_coord_offsetD = DIM*jnrD;
1073 /* load j atom coordinates */
1074 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1075 x+j_coord_offsetC,x+j_coord_offsetD,
1078 /* Calculate displacement vector */
1079 dx00 = _mm256_sub_pd(ix0,jx0);
1080 dy00 = _mm256_sub_pd(iy0,jy0);
1081 dz00 = _mm256_sub_pd(iz0,jz0);
1082 dx10 = _mm256_sub_pd(ix1,jx0);
1083 dy10 = _mm256_sub_pd(iy1,jy0);
1084 dz10 = _mm256_sub_pd(iz1,jz0);
1085 dx20 = _mm256_sub_pd(ix2,jx0);
1086 dy20 = _mm256_sub_pd(iy2,jy0);
1087 dz20 = _mm256_sub_pd(iz2,jz0);
1088 dx30 = _mm256_sub_pd(ix3,jx0);
1089 dy30 = _mm256_sub_pd(iy3,jy0);
1090 dz30 = _mm256_sub_pd(iz3,jz0);
1092 /* Calculate squared distance and things based on it */
1093 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1094 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1095 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1096 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
1098 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1099 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1100 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1101 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
1103 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
1104 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
1105 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
1107 /* Load parameters for j particles */
1108 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
1109 charge+jnrC+0,charge+jnrD+0);
1110 vdwjidx0A = 2*vdwtype[jnrA+0];
1111 vdwjidx0B = 2*vdwtype[jnrB+0];
1112 vdwjidx0C = 2*vdwtype[jnrC+0];
1113 vdwjidx0D = 2*vdwtype[jnrD+0];
1115 fjx0 = _mm256_setzero_pd();
1116 fjy0 = _mm256_setzero_pd();
1117 fjz0 = _mm256_setzero_pd();
1119 /**************************
1120 * CALCULATE INTERACTIONS *
1121 **************************/
1123 r00 = _mm256_mul_pd(rsq00,rinv00);
1124 r00 = _mm256_andnot_pd(dummy_mask,r00);
1126 /* Compute parameters for interactions between i and j atoms */
1127 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
1128 vdwioffsetptr0+vdwjidx0B,
1129 vdwioffsetptr0+vdwjidx0C,
1130 vdwioffsetptr0+vdwjidx0D,
1133 /* Calculate table index by multiplying r with table scale and truncate to integer */
1134 rt = _mm256_mul_pd(r00,vftabscale);
1135 vfitab = _mm256_cvttpd_epi32(rt);
1136 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1137 vfitab = _mm_slli_epi32(vfitab,3);
1139 /* CUBIC SPLINE TABLE DISPERSION */
1140 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1141 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1142 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1143 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1144 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1145 Heps = _mm256_mul_pd(vfeps,H);
1146 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1147 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1148 fvdw6 = _mm256_mul_pd(c6_00,FF);
1150 /* CUBIC SPLINE TABLE REPULSION */
1151 vfitab = _mm_add_epi32(vfitab,ifour);
1152 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1153 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1154 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1155 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1156 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1157 Heps = _mm256_mul_pd(vfeps,H);
1158 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1159 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1160 fvdw12 = _mm256_mul_pd(c12_00,FF);
1161 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
1165 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1167 /* Calculate temporary vectorial force */
1168 tx = _mm256_mul_pd(fscal,dx00);
1169 ty = _mm256_mul_pd(fscal,dy00);
1170 tz = _mm256_mul_pd(fscal,dz00);
1172 /* Update vectorial force */
1173 fix0 = _mm256_add_pd(fix0,tx);
1174 fiy0 = _mm256_add_pd(fiy0,ty);
1175 fiz0 = _mm256_add_pd(fiz0,tz);
1177 fjx0 = _mm256_add_pd(fjx0,tx);
1178 fjy0 = _mm256_add_pd(fjy0,ty);
1179 fjz0 = _mm256_add_pd(fjz0,tz);
1181 /**************************
1182 * CALCULATE INTERACTIONS *
1183 **************************/
1185 /* Compute parameters for interactions between i and j atoms */
1186 qq10 = _mm256_mul_pd(iq1,jq0);
1188 /* REACTION-FIELD ELECTROSTATICS */
1189 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
1193 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1195 /* Calculate temporary vectorial force */
1196 tx = _mm256_mul_pd(fscal,dx10);
1197 ty = _mm256_mul_pd(fscal,dy10);
1198 tz = _mm256_mul_pd(fscal,dz10);
1200 /* Update vectorial force */
1201 fix1 = _mm256_add_pd(fix1,tx);
1202 fiy1 = _mm256_add_pd(fiy1,ty);
1203 fiz1 = _mm256_add_pd(fiz1,tz);
1205 fjx0 = _mm256_add_pd(fjx0,tx);
1206 fjy0 = _mm256_add_pd(fjy0,ty);
1207 fjz0 = _mm256_add_pd(fjz0,tz);
1209 /**************************
1210 * CALCULATE INTERACTIONS *
1211 **************************/
1213 /* Compute parameters for interactions between i and j atoms */
1214 qq20 = _mm256_mul_pd(iq2,jq0);
1216 /* REACTION-FIELD ELECTROSTATICS */
1217 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
1221 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1223 /* Calculate temporary vectorial force */
1224 tx = _mm256_mul_pd(fscal,dx20);
1225 ty = _mm256_mul_pd(fscal,dy20);
1226 tz = _mm256_mul_pd(fscal,dz20);
1228 /* Update vectorial force */
1229 fix2 = _mm256_add_pd(fix2,tx);
1230 fiy2 = _mm256_add_pd(fiy2,ty);
1231 fiz2 = _mm256_add_pd(fiz2,tz);
1233 fjx0 = _mm256_add_pd(fjx0,tx);
1234 fjy0 = _mm256_add_pd(fjy0,ty);
1235 fjz0 = _mm256_add_pd(fjz0,tz);
1237 /**************************
1238 * CALCULATE INTERACTIONS *
1239 **************************/
1241 /* Compute parameters for interactions between i and j atoms */
1242 qq30 = _mm256_mul_pd(iq3,jq0);
1244 /* REACTION-FIELD ELECTROSTATICS */
1245 felec = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_mul_pd(rinv30,rinvsq30),krf2));
1249 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1251 /* Calculate temporary vectorial force */
1252 tx = _mm256_mul_pd(fscal,dx30);
1253 ty = _mm256_mul_pd(fscal,dy30);
1254 tz = _mm256_mul_pd(fscal,dz30);
1256 /* Update vectorial force */
1257 fix3 = _mm256_add_pd(fix3,tx);
1258 fiy3 = _mm256_add_pd(fiy3,ty);
1259 fiz3 = _mm256_add_pd(fiz3,tz);
1261 fjx0 = _mm256_add_pd(fjx0,tx);
1262 fjy0 = _mm256_add_pd(fjy0,ty);
1263 fjz0 = _mm256_add_pd(fjz0,tz);
1265 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1266 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1267 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1268 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1270 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1272 /* Inner loop uses 133 flops */
1275 /* End of innermost loop */
1277 gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1278 f+i_coord_offset,fshift+i_shift_offset);
1280 /* Increment number of inner iterations */
1281 inneriter += j_index_end - j_index_start;
1283 /* Outer loop uses 24 flops */
1286 /* Increment number of outer iterations */
1289 /* Update outer/inner flops */
1291 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*133);