2 * Note: this file was generated by the Gromacs avx_256_double kernel generator.
4 * This source code is part of
8 * Copyright (c) 2001-2012, The GROMACS Development Team
10 * Gromacs is a library for molecular simulation and trajectory analysis,
11 * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
12 * a full list of developers and information, check out http://www.gromacs.org
14 * This program is free software; you can redistribute it and/or modify it under
15 * the terms of the GNU Lesser General Public License as published by the Free
16 * Software Foundation; either version 2 of the License, or (at your option) any
19 * To help fund GROMACS development, we humbly ask that you cite
20 * the papers people have written on it - you can find them on the website.
28 #include "../nb_kernel.h"
29 #include "types/simple.h"
33 #include "gmx_math_x86_avx_256_double.h"
34 #include "kernelutil_x86_avx_256_double.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW4P1_VF_avx_256_double
38 * Electrostatics interaction: Ewald
39 * VdW interaction: CubicSplineTable
40 * Geometry: Water4-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecEw_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;
97 __m256d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
98 __m256d beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
100 __m256d dummy_mask,cutoff_mask;
101 __m128 tmpmask0,tmpmask1;
102 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
103 __m256d one = _mm256_set1_pd(1.0);
104 __m256d two = _mm256_set1_pd(2.0);
110 jindex = nlist->jindex;
112 shiftidx = nlist->shift;
114 shiftvec = fr->shift_vec[0];
115 fshift = fr->fshift[0];
116 facel = _mm256_set1_pd(fr->epsfac);
117 charge = mdatoms->chargeA;
118 nvdwtype = fr->ntype;
120 vdwtype = mdatoms->typeA;
122 vftab = kernel_data->table_vdw->data;
123 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
125 sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
126 beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
127 beta2 = _mm256_mul_pd(beta,beta);
128 beta3 = _mm256_mul_pd(beta,beta2);
130 ewtab = fr->ic->tabq_coul_FDV0;
131 ewtabscale = _mm256_set1_pd(fr->ic->tabq_scale);
132 ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
134 /* Setup water-specific parameters */
135 inr = nlist->iinr[0];
136 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
137 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
138 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
139 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
141 /* Avoid stupid compiler warnings */
142 jnrA = jnrB = jnrC = jnrD = 0;
151 for(iidx=0;iidx<4*DIM;iidx++)
156 /* Start outer loop over neighborlists */
157 for(iidx=0; iidx<nri; iidx++)
159 /* Load shift vector for this list */
160 i_shift_offset = DIM*shiftidx[iidx];
162 /* Load limits for loop over neighbors */
163 j_index_start = jindex[iidx];
164 j_index_end = jindex[iidx+1];
166 /* Get outer coordinate index */
168 i_coord_offset = DIM*inr;
170 /* Load i particle coords and add shift vector */
171 gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
172 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
174 fix0 = _mm256_setzero_pd();
175 fiy0 = _mm256_setzero_pd();
176 fiz0 = _mm256_setzero_pd();
177 fix1 = _mm256_setzero_pd();
178 fiy1 = _mm256_setzero_pd();
179 fiz1 = _mm256_setzero_pd();
180 fix2 = _mm256_setzero_pd();
181 fiy2 = _mm256_setzero_pd();
182 fiz2 = _mm256_setzero_pd();
183 fix3 = _mm256_setzero_pd();
184 fiy3 = _mm256_setzero_pd();
185 fiz3 = _mm256_setzero_pd();
187 /* Reset potential sums */
188 velecsum = _mm256_setzero_pd();
189 vvdwsum = _mm256_setzero_pd();
191 /* Start inner kernel loop */
192 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
195 /* Get j neighbor index, and coordinate index */
200 j_coord_offsetA = DIM*jnrA;
201 j_coord_offsetB = DIM*jnrB;
202 j_coord_offsetC = DIM*jnrC;
203 j_coord_offsetD = DIM*jnrD;
205 /* load j atom coordinates */
206 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
207 x+j_coord_offsetC,x+j_coord_offsetD,
210 /* Calculate displacement vector */
211 dx00 = _mm256_sub_pd(ix0,jx0);
212 dy00 = _mm256_sub_pd(iy0,jy0);
213 dz00 = _mm256_sub_pd(iz0,jz0);
214 dx10 = _mm256_sub_pd(ix1,jx0);
215 dy10 = _mm256_sub_pd(iy1,jy0);
216 dz10 = _mm256_sub_pd(iz1,jz0);
217 dx20 = _mm256_sub_pd(ix2,jx0);
218 dy20 = _mm256_sub_pd(iy2,jy0);
219 dz20 = _mm256_sub_pd(iz2,jz0);
220 dx30 = _mm256_sub_pd(ix3,jx0);
221 dy30 = _mm256_sub_pd(iy3,jy0);
222 dz30 = _mm256_sub_pd(iz3,jz0);
224 /* Calculate squared distance and things based on it */
225 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
226 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
227 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
228 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
230 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
231 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
232 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
233 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
235 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
236 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
237 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
239 /* Load parameters for j particles */
240 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
241 charge+jnrC+0,charge+jnrD+0);
242 vdwjidx0A = 2*vdwtype[jnrA+0];
243 vdwjidx0B = 2*vdwtype[jnrB+0];
244 vdwjidx0C = 2*vdwtype[jnrC+0];
245 vdwjidx0D = 2*vdwtype[jnrD+0];
247 fjx0 = _mm256_setzero_pd();
248 fjy0 = _mm256_setzero_pd();
249 fjz0 = _mm256_setzero_pd();
251 /**************************
252 * CALCULATE INTERACTIONS *
253 **************************/
255 r00 = _mm256_mul_pd(rsq00,rinv00);
257 /* Compute parameters for interactions between i and j atoms */
258 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
259 vdwioffsetptr0+vdwjidx0B,
260 vdwioffsetptr0+vdwjidx0C,
261 vdwioffsetptr0+vdwjidx0D,
264 /* Calculate table index by multiplying r with table scale and truncate to integer */
265 rt = _mm256_mul_pd(r00,vftabscale);
266 vfitab = _mm256_cvttpd_epi32(rt);
267 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
268 vfitab = _mm_slli_epi32(vfitab,3);
270 /* CUBIC SPLINE TABLE DISPERSION */
271 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
272 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
273 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
274 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
275 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
276 Heps = _mm256_mul_pd(vfeps,H);
277 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
278 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
279 vvdw6 = _mm256_mul_pd(c6_00,VV);
280 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
281 fvdw6 = _mm256_mul_pd(c6_00,FF);
283 /* CUBIC SPLINE TABLE REPULSION */
284 vfitab = _mm_add_epi32(vfitab,ifour);
285 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
286 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
287 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
288 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
289 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
290 Heps = _mm256_mul_pd(vfeps,H);
291 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
292 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
293 vvdw12 = _mm256_mul_pd(c12_00,VV);
294 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
295 fvdw12 = _mm256_mul_pd(c12_00,FF);
296 vvdw = _mm256_add_pd(vvdw12,vvdw6);
297 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
299 /* Update potential sum for this i atom from the interaction with this j atom. */
300 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
304 /* Calculate temporary vectorial force */
305 tx = _mm256_mul_pd(fscal,dx00);
306 ty = _mm256_mul_pd(fscal,dy00);
307 tz = _mm256_mul_pd(fscal,dz00);
309 /* Update vectorial force */
310 fix0 = _mm256_add_pd(fix0,tx);
311 fiy0 = _mm256_add_pd(fiy0,ty);
312 fiz0 = _mm256_add_pd(fiz0,tz);
314 fjx0 = _mm256_add_pd(fjx0,tx);
315 fjy0 = _mm256_add_pd(fjy0,ty);
316 fjz0 = _mm256_add_pd(fjz0,tz);
318 /**************************
319 * CALCULATE INTERACTIONS *
320 **************************/
322 r10 = _mm256_mul_pd(rsq10,rinv10);
324 /* Compute parameters for interactions between i and j atoms */
325 qq10 = _mm256_mul_pd(iq1,jq0);
327 /* EWALD ELECTROSTATICS */
329 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
330 ewrt = _mm256_mul_pd(r10,ewtabscale);
331 ewitab = _mm256_cvttpd_epi32(ewrt);
332 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
333 ewitab = _mm_slli_epi32(ewitab,2);
334 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
335 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
336 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
337 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
338 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
339 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
340 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
341 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(rinv10,velec));
342 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
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,dx10);
351 ty = _mm256_mul_pd(fscal,dy10);
352 tz = _mm256_mul_pd(fscal,dz10);
354 /* Update vectorial force */
355 fix1 = _mm256_add_pd(fix1,tx);
356 fiy1 = _mm256_add_pd(fiy1,ty);
357 fiz1 = _mm256_add_pd(fiz1,tz);
359 fjx0 = _mm256_add_pd(fjx0,tx);
360 fjy0 = _mm256_add_pd(fjy0,ty);
361 fjz0 = _mm256_add_pd(fjz0,tz);
363 /**************************
364 * CALCULATE INTERACTIONS *
365 **************************/
367 r20 = _mm256_mul_pd(rsq20,rinv20);
369 /* Compute parameters for interactions between i and j atoms */
370 qq20 = _mm256_mul_pd(iq2,jq0);
372 /* EWALD ELECTROSTATICS */
374 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
375 ewrt = _mm256_mul_pd(r20,ewtabscale);
376 ewitab = _mm256_cvttpd_epi32(ewrt);
377 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
378 ewitab = _mm_slli_epi32(ewitab,2);
379 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
380 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
381 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
382 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
383 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
384 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
385 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
386 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(rinv20,velec));
387 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
389 /* Update potential sum for this i atom from the interaction with this j atom. */
390 velecsum = _mm256_add_pd(velecsum,velec);
394 /* Calculate temporary vectorial force */
395 tx = _mm256_mul_pd(fscal,dx20);
396 ty = _mm256_mul_pd(fscal,dy20);
397 tz = _mm256_mul_pd(fscal,dz20);
399 /* Update vectorial force */
400 fix2 = _mm256_add_pd(fix2,tx);
401 fiy2 = _mm256_add_pd(fiy2,ty);
402 fiz2 = _mm256_add_pd(fiz2,tz);
404 fjx0 = _mm256_add_pd(fjx0,tx);
405 fjy0 = _mm256_add_pd(fjy0,ty);
406 fjz0 = _mm256_add_pd(fjz0,tz);
408 /**************************
409 * CALCULATE INTERACTIONS *
410 **************************/
412 r30 = _mm256_mul_pd(rsq30,rinv30);
414 /* Compute parameters for interactions between i and j atoms */
415 qq30 = _mm256_mul_pd(iq3,jq0);
417 /* EWALD ELECTROSTATICS */
419 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
420 ewrt = _mm256_mul_pd(r30,ewtabscale);
421 ewitab = _mm256_cvttpd_epi32(ewrt);
422 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
423 ewitab = _mm_slli_epi32(ewitab,2);
424 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
425 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
426 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
427 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
428 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
429 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
430 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
431 velec = _mm256_mul_pd(qq30,_mm256_sub_pd(rinv30,velec));
432 felec = _mm256_mul_pd(_mm256_mul_pd(qq30,rinv30),_mm256_sub_pd(rinvsq30,felec));
434 /* Update potential sum for this i atom from the interaction with this j atom. */
435 velecsum = _mm256_add_pd(velecsum,velec);
439 /* Calculate temporary vectorial force */
440 tx = _mm256_mul_pd(fscal,dx30);
441 ty = _mm256_mul_pd(fscal,dy30);
442 tz = _mm256_mul_pd(fscal,dz30);
444 /* Update vectorial force */
445 fix3 = _mm256_add_pd(fix3,tx);
446 fiy3 = _mm256_add_pd(fiy3,ty);
447 fiz3 = _mm256_add_pd(fiz3,tz);
449 fjx0 = _mm256_add_pd(fjx0,tx);
450 fjy0 = _mm256_add_pd(fjy0,ty);
451 fjz0 = _mm256_add_pd(fjz0,tz);
453 fjptrA = f+j_coord_offsetA;
454 fjptrB = f+j_coord_offsetB;
455 fjptrC = f+j_coord_offsetC;
456 fjptrD = f+j_coord_offsetD;
458 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
460 /* Inner loop uses 182 flops */
466 /* Get j neighbor index, and coordinate index */
467 jnrlistA = jjnr[jidx];
468 jnrlistB = jjnr[jidx+1];
469 jnrlistC = jjnr[jidx+2];
470 jnrlistD = jjnr[jidx+3];
471 /* Sign of each element will be negative for non-real atoms.
472 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
473 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
475 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
477 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
478 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
479 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
481 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
482 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
483 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
484 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
485 j_coord_offsetA = DIM*jnrA;
486 j_coord_offsetB = DIM*jnrB;
487 j_coord_offsetC = DIM*jnrC;
488 j_coord_offsetD = DIM*jnrD;
490 /* load j atom coordinates */
491 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
492 x+j_coord_offsetC,x+j_coord_offsetD,
495 /* Calculate displacement vector */
496 dx00 = _mm256_sub_pd(ix0,jx0);
497 dy00 = _mm256_sub_pd(iy0,jy0);
498 dz00 = _mm256_sub_pd(iz0,jz0);
499 dx10 = _mm256_sub_pd(ix1,jx0);
500 dy10 = _mm256_sub_pd(iy1,jy0);
501 dz10 = _mm256_sub_pd(iz1,jz0);
502 dx20 = _mm256_sub_pd(ix2,jx0);
503 dy20 = _mm256_sub_pd(iy2,jy0);
504 dz20 = _mm256_sub_pd(iz2,jz0);
505 dx30 = _mm256_sub_pd(ix3,jx0);
506 dy30 = _mm256_sub_pd(iy3,jy0);
507 dz30 = _mm256_sub_pd(iz3,jz0);
509 /* Calculate squared distance and things based on it */
510 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
511 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
512 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
513 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
515 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
516 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
517 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
518 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
520 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
521 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
522 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
524 /* Load parameters for j particles */
525 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
526 charge+jnrC+0,charge+jnrD+0);
527 vdwjidx0A = 2*vdwtype[jnrA+0];
528 vdwjidx0B = 2*vdwtype[jnrB+0];
529 vdwjidx0C = 2*vdwtype[jnrC+0];
530 vdwjidx0D = 2*vdwtype[jnrD+0];
532 fjx0 = _mm256_setzero_pd();
533 fjy0 = _mm256_setzero_pd();
534 fjz0 = _mm256_setzero_pd();
536 /**************************
537 * CALCULATE INTERACTIONS *
538 **************************/
540 r00 = _mm256_mul_pd(rsq00,rinv00);
541 r00 = _mm256_andnot_pd(dummy_mask,r00);
543 /* Compute parameters for interactions between i and j atoms */
544 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
545 vdwioffsetptr0+vdwjidx0B,
546 vdwioffsetptr0+vdwjidx0C,
547 vdwioffsetptr0+vdwjidx0D,
550 /* Calculate table index by multiplying r with table scale and truncate to integer */
551 rt = _mm256_mul_pd(r00,vftabscale);
552 vfitab = _mm256_cvttpd_epi32(rt);
553 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
554 vfitab = _mm_slli_epi32(vfitab,3);
556 /* CUBIC SPLINE TABLE DISPERSION */
557 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
558 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
559 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
560 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
561 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
562 Heps = _mm256_mul_pd(vfeps,H);
563 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
564 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
565 vvdw6 = _mm256_mul_pd(c6_00,VV);
566 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
567 fvdw6 = _mm256_mul_pd(c6_00,FF);
569 /* CUBIC SPLINE TABLE REPULSION */
570 vfitab = _mm_add_epi32(vfitab,ifour);
571 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
572 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
573 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
574 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
575 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
576 Heps = _mm256_mul_pd(vfeps,H);
577 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
578 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
579 vvdw12 = _mm256_mul_pd(c12_00,VV);
580 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
581 fvdw12 = _mm256_mul_pd(c12_00,FF);
582 vvdw = _mm256_add_pd(vvdw12,vvdw6);
583 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
585 /* Update potential sum for this i atom from the interaction with this j atom. */
586 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
587 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
591 fscal = _mm256_andnot_pd(dummy_mask,fscal);
593 /* Calculate temporary vectorial force */
594 tx = _mm256_mul_pd(fscal,dx00);
595 ty = _mm256_mul_pd(fscal,dy00);
596 tz = _mm256_mul_pd(fscal,dz00);
598 /* Update vectorial force */
599 fix0 = _mm256_add_pd(fix0,tx);
600 fiy0 = _mm256_add_pd(fiy0,ty);
601 fiz0 = _mm256_add_pd(fiz0,tz);
603 fjx0 = _mm256_add_pd(fjx0,tx);
604 fjy0 = _mm256_add_pd(fjy0,ty);
605 fjz0 = _mm256_add_pd(fjz0,tz);
607 /**************************
608 * CALCULATE INTERACTIONS *
609 **************************/
611 r10 = _mm256_mul_pd(rsq10,rinv10);
612 r10 = _mm256_andnot_pd(dummy_mask,r10);
614 /* Compute parameters for interactions between i and j atoms */
615 qq10 = _mm256_mul_pd(iq1,jq0);
617 /* EWALD ELECTROSTATICS */
619 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
620 ewrt = _mm256_mul_pd(r10,ewtabscale);
621 ewitab = _mm256_cvttpd_epi32(ewrt);
622 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
623 ewitab = _mm_slli_epi32(ewitab,2);
624 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
625 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
626 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
627 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
628 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
629 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
630 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
631 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(rinv10,velec));
632 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
634 /* Update potential sum for this i atom from the interaction with this j atom. */
635 velec = _mm256_andnot_pd(dummy_mask,velec);
636 velecsum = _mm256_add_pd(velecsum,velec);
640 fscal = _mm256_andnot_pd(dummy_mask,fscal);
642 /* Calculate temporary vectorial force */
643 tx = _mm256_mul_pd(fscal,dx10);
644 ty = _mm256_mul_pd(fscal,dy10);
645 tz = _mm256_mul_pd(fscal,dz10);
647 /* Update vectorial force */
648 fix1 = _mm256_add_pd(fix1,tx);
649 fiy1 = _mm256_add_pd(fiy1,ty);
650 fiz1 = _mm256_add_pd(fiz1,tz);
652 fjx0 = _mm256_add_pd(fjx0,tx);
653 fjy0 = _mm256_add_pd(fjy0,ty);
654 fjz0 = _mm256_add_pd(fjz0,tz);
656 /**************************
657 * CALCULATE INTERACTIONS *
658 **************************/
660 r20 = _mm256_mul_pd(rsq20,rinv20);
661 r20 = _mm256_andnot_pd(dummy_mask,r20);
663 /* Compute parameters for interactions between i and j atoms */
664 qq20 = _mm256_mul_pd(iq2,jq0);
666 /* EWALD ELECTROSTATICS */
668 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
669 ewrt = _mm256_mul_pd(r20,ewtabscale);
670 ewitab = _mm256_cvttpd_epi32(ewrt);
671 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
672 ewitab = _mm_slli_epi32(ewitab,2);
673 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
674 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
675 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
676 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
677 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
678 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
679 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
680 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(rinv20,velec));
681 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
683 /* Update potential sum for this i atom from the interaction with this j atom. */
684 velec = _mm256_andnot_pd(dummy_mask,velec);
685 velecsum = _mm256_add_pd(velecsum,velec);
689 fscal = _mm256_andnot_pd(dummy_mask,fscal);
691 /* Calculate temporary vectorial force */
692 tx = _mm256_mul_pd(fscal,dx20);
693 ty = _mm256_mul_pd(fscal,dy20);
694 tz = _mm256_mul_pd(fscal,dz20);
696 /* Update vectorial force */
697 fix2 = _mm256_add_pd(fix2,tx);
698 fiy2 = _mm256_add_pd(fiy2,ty);
699 fiz2 = _mm256_add_pd(fiz2,tz);
701 fjx0 = _mm256_add_pd(fjx0,tx);
702 fjy0 = _mm256_add_pd(fjy0,ty);
703 fjz0 = _mm256_add_pd(fjz0,tz);
705 /**************************
706 * CALCULATE INTERACTIONS *
707 **************************/
709 r30 = _mm256_mul_pd(rsq30,rinv30);
710 r30 = _mm256_andnot_pd(dummy_mask,r30);
712 /* Compute parameters for interactions between i and j atoms */
713 qq30 = _mm256_mul_pd(iq3,jq0);
715 /* EWALD ELECTROSTATICS */
717 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
718 ewrt = _mm256_mul_pd(r30,ewtabscale);
719 ewitab = _mm256_cvttpd_epi32(ewrt);
720 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
721 ewitab = _mm_slli_epi32(ewitab,2);
722 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
723 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
724 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
725 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
726 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
727 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
728 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
729 velec = _mm256_mul_pd(qq30,_mm256_sub_pd(rinv30,velec));
730 felec = _mm256_mul_pd(_mm256_mul_pd(qq30,rinv30),_mm256_sub_pd(rinvsq30,felec));
732 /* Update potential sum for this i atom from the interaction with this j atom. */
733 velec = _mm256_andnot_pd(dummy_mask,velec);
734 velecsum = _mm256_add_pd(velecsum,velec);
738 fscal = _mm256_andnot_pd(dummy_mask,fscal);
740 /* Calculate temporary vectorial force */
741 tx = _mm256_mul_pd(fscal,dx30);
742 ty = _mm256_mul_pd(fscal,dy30);
743 tz = _mm256_mul_pd(fscal,dz30);
745 /* Update vectorial force */
746 fix3 = _mm256_add_pd(fix3,tx);
747 fiy3 = _mm256_add_pd(fiy3,ty);
748 fiz3 = _mm256_add_pd(fiz3,tz);
750 fjx0 = _mm256_add_pd(fjx0,tx);
751 fjy0 = _mm256_add_pd(fjy0,ty);
752 fjz0 = _mm256_add_pd(fjz0,tz);
754 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
755 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
756 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
757 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
759 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
761 /* Inner loop uses 186 flops */
764 /* End of innermost loop */
766 gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
767 f+i_coord_offset,fshift+i_shift_offset);
770 /* Update potential energies */
771 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
772 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
774 /* Increment number of inner iterations */
775 inneriter += j_index_end - j_index_start;
777 /* Outer loop uses 26 flops */
780 /* Increment number of outer iterations */
783 /* Update outer/inner flops */
785 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*186);
788 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW4P1_F_avx_256_double
789 * Electrostatics interaction: Ewald
790 * VdW interaction: CubicSplineTable
791 * Geometry: Water4-Particle
792 * Calculate force/pot: Force
795 nb_kernel_ElecEw_VdwCSTab_GeomW4P1_F_avx_256_double
796 (t_nblist * gmx_restrict nlist,
797 rvec * gmx_restrict xx,
798 rvec * gmx_restrict ff,
799 t_forcerec * gmx_restrict fr,
800 t_mdatoms * gmx_restrict mdatoms,
801 nb_kernel_data_t * gmx_restrict kernel_data,
802 t_nrnb * gmx_restrict nrnb)
804 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
805 * just 0 for non-waters.
806 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
807 * jnr indices corresponding to data put in the four positions in the SIMD register.
809 int i_shift_offset,i_coord_offset,outeriter,inneriter;
810 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
811 int jnrA,jnrB,jnrC,jnrD;
812 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
813 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
814 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
815 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
817 real *shiftvec,*fshift,*x,*f;
818 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
820 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
821 real * vdwioffsetptr0;
822 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
823 real * vdwioffsetptr1;
824 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
825 real * vdwioffsetptr2;
826 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
827 real * vdwioffsetptr3;
828 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
829 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
830 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
831 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
832 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
833 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
834 __m256d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
835 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
838 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
841 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
842 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
844 __m128i ifour = _mm_set1_epi32(4);
845 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
848 __m256d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
849 __m256d beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
851 __m256d dummy_mask,cutoff_mask;
852 __m128 tmpmask0,tmpmask1;
853 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
854 __m256d one = _mm256_set1_pd(1.0);
855 __m256d two = _mm256_set1_pd(2.0);
861 jindex = nlist->jindex;
863 shiftidx = nlist->shift;
865 shiftvec = fr->shift_vec[0];
866 fshift = fr->fshift[0];
867 facel = _mm256_set1_pd(fr->epsfac);
868 charge = mdatoms->chargeA;
869 nvdwtype = fr->ntype;
871 vdwtype = mdatoms->typeA;
873 vftab = kernel_data->table_vdw->data;
874 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
876 sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
877 beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
878 beta2 = _mm256_mul_pd(beta,beta);
879 beta3 = _mm256_mul_pd(beta,beta2);
881 ewtab = fr->ic->tabq_coul_F;
882 ewtabscale = _mm256_set1_pd(fr->ic->tabq_scale);
883 ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
885 /* Setup water-specific parameters */
886 inr = nlist->iinr[0];
887 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
888 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
889 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
890 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
892 /* Avoid stupid compiler warnings */
893 jnrA = jnrB = jnrC = jnrD = 0;
902 for(iidx=0;iidx<4*DIM;iidx++)
907 /* Start outer loop over neighborlists */
908 for(iidx=0; iidx<nri; iidx++)
910 /* Load shift vector for this list */
911 i_shift_offset = DIM*shiftidx[iidx];
913 /* Load limits for loop over neighbors */
914 j_index_start = jindex[iidx];
915 j_index_end = jindex[iidx+1];
917 /* Get outer coordinate index */
919 i_coord_offset = DIM*inr;
921 /* Load i particle coords and add shift vector */
922 gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
923 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
925 fix0 = _mm256_setzero_pd();
926 fiy0 = _mm256_setzero_pd();
927 fiz0 = _mm256_setzero_pd();
928 fix1 = _mm256_setzero_pd();
929 fiy1 = _mm256_setzero_pd();
930 fiz1 = _mm256_setzero_pd();
931 fix2 = _mm256_setzero_pd();
932 fiy2 = _mm256_setzero_pd();
933 fiz2 = _mm256_setzero_pd();
934 fix3 = _mm256_setzero_pd();
935 fiy3 = _mm256_setzero_pd();
936 fiz3 = _mm256_setzero_pd();
938 /* Start inner kernel loop */
939 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
942 /* Get j neighbor index, and coordinate index */
947 j_coord_offsetA = DIM*jnrA;
948 j_coord_offsetB = DIM*jnrB;
949 j_coord_offsetC = DIM*jnrC;
950 j_coord_offsetD = DIM*jnrD;
952 /* load j atom coordinates */
953 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
954 x+j_coord_offsetC,x+j_coord_offsetD,
957 /* Calculate displacement vector */
958 dx00 = _mm256_sub_pd(ix0,jx0);
959 dy00 = _mm256_sub_pd(iy0,jy0);
960 dz00 = _mm256_sub_pd(iz0,jz0);
961 dx10 = _mm256_sub_pd(ix1,jx0);
962 dy10 = _mm256_sub_pd(iy1,jy0);
963 dz10 = _mm256_sub_pd(iz1,jz0);
964 dx20 = _mm256_sub_pd(ix2,jx0);
965 dy20 = _mm256_sub_pd(iy2,jy0);
966 dz20 = _mm256_sub_pd(iz2,jz0);
967 dx30 = _mm256_sub_pd(ix3,jx0);
968 dy30 = _mm256_sub_pd(iy3,jy0);
969 dz30 = _mm256_sub_pd(iz3,jz0);
971 /* Calculate squared distance and things based on it */
972 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
973 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
974 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
975 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
977 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
978 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
979 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
980 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
982 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
983 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
984 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
986 /* Load parameters for j particles */
987 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
988 charge+jnrC+0,charge+jnrD+0);
989 vdwjidx0A = 2*vdwtype[jnrA+0];
990 vdwjidx0B = 2*vdwtype[jnrB+0];
991 vdwjidx0C = 2*vdwtype[jnrC+0];
992 vdwjidx0D = 2*vdwtype[jnrD+0];
994 fjx0 = _mm256_setzero_pd();
995 fjy0 = _mm256_setzero_pd();
996 fjz0 = _mm256_setzero_pd();
998 /**************************
999 * CALCULATE INTERACTIONS *
1000 **************************/
1002 r00 = _mm256_mul_pd(rsq00,rinv00);
1004 /* Compute parameters for interactions between i and j atoms */
1005 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
1006 vdwioffsetptr0+vdwjidx0B,
1007 vdwioffsetptr0+vdwjidx0C,
1008 vdwioffsetptr0+vdwjidx0D,
1011 /* Calculate table index by multiplying r with table scale and truncate to integer */
1012 rt = _mm256_mul_pd(r00,vftabscale);
1013 vfitab = _mm256_cvttpd_epi32(rt);
1014 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1015 vfitab = _mm_slli_epi32(vfitab,3);
1017 /* CUBIC SPLINE TABLE DISPERSION */
1018 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1019 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1020 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1021 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1022 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1023 Heps = _mm256_mul_pd(vfeps,H);
1024 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1025 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1026 fvdw6 = _mm256_mul_pd(c6_00,FF);
1028 /* CUBIC SPLINE TABLE REPULSION */
1029 vfitab = _mm_add_epi32(vfitab,ifour);
1030 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1031 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1032 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1033 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1034 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1035 Heps = _mm256_mul_pd(vfeps,H);
1036 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1037 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1038 fvdw12 = _mm256_mul_pd(c12_00,FF);
1039 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
1043 /* Calculate temporary vectorial force */
1044 tx = _mm256_mul_pd(fscal,dx00);
1045 ty = _mm256_mul_pd(fscal,dy00);
1046 tz = _mm256_mul_pd(fscal,dz00);
1048 /* Update vectorial force */
1049 fix0 = _mm256_add_pd(fix0,tx);
1050 fiy0 = _mm256_add_pd(fiy0,ty);
1051 fiz0 = _mm256_add_pd(fiz0,tz);
1053 fjx0 = _mm256_add_pd(fjx0,tx);
1054 fjy0 = _mm256_add_pd(fjy0,ty);
1055 fjz0 = _mm256_add_pd(fjz0,tz);
1057 /**************************
1058 * CALCULATE INTERACTIONS *
1059 **************************/
1061 r10 = _mm256_mul_pd(rsq10,rinv10);
1063 /* Compute parameters for interactions between i and j atoms */
1064 qq10 = _mm256_mul_pd(iq1,jq0);
1066 /* EWALD ELECTROSTATICS */
1068 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1069 ewrt = _mm256_mul_pd(r10,ewtabscale);
1070 ewitab = _mm256_cvttpd_epi32(ewrt);
1071 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1072 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1073 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1075 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1076 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
1080 /* Calculate temporary vectorial force */
1081 tx = _mm256_mul_pd(fscal,dx10);
1082 ty = _mm256_mul_pd(fscal,dy10);
1083 tz = _mm256_mul_pd(fscal,dz10);
1085 /* Update vectorial force */
1086 fix1 = _mm256_add_pd(fix1,tx);
1087 fiy1 = _mm256_add_pd(fiy1,ty);
1088 fiz1 = _mm256_add_pd(fiz1,tz);
1090 fjx0 = _mm256_add_pd(fjx0,tx);
1091 fjy0 = _mm256_add_pd(fjy0,ty);
1092 fjz0 = _mm256_add_pd(fjz0,tz);
1094 /**************************
1095 * CALCULATE INTERACTIONS *
1096 **************************/
1098 r20 = _mm256_mul_pd(rsq20,rinv20);
1100 /* Compute parameters for interactions between i and j atoms */
1101 qq20 = _mm256_mul_pd(iq2,jq0);
1103 /* EWALD ELECTROSTATICS */
1105 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1106 ewrt = _mm256_mul_pd(r20,ewtabscale);
1107 ewitab = _mm256_cvttpd_epi32(ewrt);
1108 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1109 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1110 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1112 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1113 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
1117 /* Calculate temporary vectorial force */
1118 tx = _mm256_mul_pd(fscal,dx20);
1119 ty = _mm256_mul_pd(fscal,dy20);
1120 tz = _mm256_mul_pd(fscal,dz20);
1122 /* Update vectorial force */
1123 fix2 = _mm256_add_pd(fix2,tx);
1124 fiy2 = _mm256_add_pd(fiy2,ty);
1125 fiz2 = _mm256_add_pd(fiz2,tz);
1127 fjx0 = _mm256_add_pd(fjx0,tx);
1128 fjy0 = _mm256_add_pd(fjy0,ty);
1129 fjz0 = _mm256_add_pd(fjz0,tz);
1131 /**************************
1132 * CALCULATE INTERACTIONS *
1133 **************************/
1135 r30 = _mm256_mul_pd(rsq30,rinv30);
1137 /* Compute parameters for interactions between i and j atoms */
1138 qq30 = _mm256_mul_pd(iq3,jq0);
1140 /* EWALD ELECTROSTATICS */
1142 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1143 ewrt = _mm256_mul_pd(r30,ewtabscale);
1144 ewitab = _mm256_cvttpd_epi32(ewrt);
1145 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1146 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1147 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1149 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1150 felec = _mm256_mul_pd(_mm256_mul_pd(qq30,rinv30),_mm256_sub_pd(rinvsq30,felec));
1154 /* Calculate temporary vectorial force */
1155 tx = _mm256_mul_pd(fscal,dx30);
1156 ty = _mm256_mul_pd(fscal,dy30);
1157 tz = _mm256_mul_pd(fscal,dz30);
1159 /* Update vectorial force */
1160 fix3 = _mm256_add_pd(fix3,tx);
1161 fiy3 = _mm256_add_pd(fiy3,ty);
1162 fiz3 = _mm256_add_pd(fiz3,tz);
1164 fjx0 = _mm256_add_pd(fjx0,tx);
1165 fjy0 = _mm256_add_pd(fjy0,ty);
1166 fjz0 = _mm256_add_pd(fjz0,tz);
1168 fjptrA = f+j_coord_offsetA;
1169 fjptrB = f+j_coord_offsetB;
1170 fjptrC = f+j_coord_offsetC;
1171 fjptrD = f+j_coord_offsetD;
1173 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1175 /* Inner loop uses 159 flops */
1178 if(jidx<j_index_end)
1181 /* Get j neighbor index, and coordinate index */
1182 jnrlistA = jjnr[jidx];
1183 jnrlistB = jjnr[jidx+1];
1184 jnrlistC = jjnr[jidx+2];
1185 jnrlistD = jjnr[jidx+3];
1186 /* Sign of each element will be negative for non-real atoms.
1187 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1188 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1190 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1192 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1193 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1194 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1196 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1197 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1198 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1199 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1200 j_coord_offsetA = DIM*jnrA;
1201 j_coord_offsetB = DIM*jnrB;
1202 j_coord_offsetC = DIM*jnrC;
1203 j_coord_offsetD = DIM*jnrD;
1205 /* load j atom coordinates */
1206 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1207 x+j_coord_offsetC,x+j_coord_offsetD,
1210 /* Calculate displacement vector */
1211 dx00 = _mm256_sub_pd(ix0,jx0);
1212 dy00 = _mm256_sub_pd(iy0,jy0);
1213 dz00 = _mm256_sub_pd(iz0,jz0);
1214 dx10 = _mm256_sub_pd(ix1,jx0);
1215 dy10 = _mm256_sub_pd(iy1,jy0);
1216 dz10 = _mm256_sub_pd(iz1,jz0);
1217 dx20 = _mm256_sub_pd(ix2,jx0);
1218 dy20 = _mm256_sub_pd(iy2,jy0);
1219 dz20 = _mm256_sub_pd(iz2,jz0);
1220 dx30 = _mm256_sub_pd(ix3,jx0);
1221 dy30 = _mm256_sub_pd(iy3,jy0);
1222 dz30 = _mm256_sub_pd(iz3,jz0);
1224 /* Calculate squared distance and things based on it */
1225 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1226 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1227 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1228 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
1230 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1231 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1232 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1233 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
1235 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
1236 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
1237 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
1239 /* Load parameters for j particles */
1240 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
1241 charge+jnrC+0,charge+jnrD+0);
1242 vdwjidx0A = 2*vdwtype[jnrA+0];
1243 vdwjidx0B = 2*vdwtype[jnrB+0];
1244 vdwjidx0C = 2*vdwtype[jnrC+0];
1245 vdwjidx0D = 2*vdwtype[jnrD+0];
1247 fjx0 = _mm256_setzero_pd();
1248 fjy0 = _mm256_setzero_pd();
1249 fjz0 = _mm256_setzero_pd();
1251 /**************************
1252 * CALCULATE INTERACTIONS *
1253 **************************/
1255 r00 = _mm256_mul_pd(rsq00,rinv00);
1256 r00 = _mm256_andnot_pd(dummy_mask,r00);
1258 /* Compute parameters for interactions between i and j atoms */
1259 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
1260 vdwioffsetptr0+vdwjidx0B,
1261 vdwioffsetptr0+vdwjidx0C,
1262 vdwioffsetptr0+vdwjidx0D,
1265 /* Calculate table index by multiplying r with table scale and truncate to integer */
1266 rt = _mm256_mul_pd(r00,vftabscale);
1267 vfitab = _mm256_cvttpd_epi32(rt);
1268 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1269 vfitab = _mm_slli_epi32(vfitab,3);
1271 /* CUBIC SPLINE TABLE DISPERSION */
1272 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1273 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1274 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1275 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1276 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1277 Heps = _mm256_mul_pd(vfeps,H);
1278 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1279 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1280 fvdw6 = _mm256_mul_pd(c6_00,FF);
1282 /* CUBIC SPLINE TABLE REPULSION */
1283 vfitab = _mm_add_epi32(vfitab,ifour);
1284 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1285 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1286 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1287 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1288 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1289 Heps = _mm256_mul_pd(vfeps,H);
1290 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1291 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1292 fvdw12 = _mm256_mul_pd(c12_00,FF);
1293 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
1297 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1299 /* Calculate temporary vectorial force */
1300 tx = _mm256_mul_pd(fscal,dx00);
1301 ty = _mm256_mul_pd(fscal,dy00);
1302 tz = _mm256_mul_pd(fscal,dz00);
1304 /* Update vectorial force */
1305 fix0 = _mm256_add_pd(fix0,tx);
1306 fiy0 = _mm256_add_pd(fiy0,ty);
1307 fiz0 = _mm256_add_pd(fiz0,tz);
1309 fjx0 = _mm256_add_pd(fjx0,tx);
1310 fjy0 = _mm256_add_pd(fjy0,ty);
1311 fjz0 = _mm256_add_pd(fjz0,tz);
1313 /**************************
1314 * CALCULATE INTERACTIONS *
1315 **************************/
1317 r10 = _mm256_mul_pd(rsq10,rinv10);
1318 r10 = _mm256_andnot_pd(dummy_mask,r10);
1320 /* Compute parameters for interactions between i and j atoms */
1321 qq10 = _mm256_mul_pd(iq1,jq0);
1323 /* EWALD ELECTROSTATICS */
1325 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1326 ewrt = _mm256_mul_pd(r10,ewtabscale);
1327 ewitab = _mm256_cvttpd_epi32(ewrt);
1328 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1329 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1330 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1332 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1333 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
1337 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1339 /* Calculate temporary vectorial force */
1340 tx = _mm256_mul_pd(fscal,dx10);
1341 ty = _mm256_mul_pd(fscal,dy10);
1342 tz = _mm256_mul_pd(fscal,dz10);
1344 /* Update vectorial force */
1345 fix1 = _mm256_add_pd(fix1,tx);
1346 fiy1 = _mm256_add_pd(fiy1,ty);
1347 fiz1 = _mm256_add_pd(fiz1,tz);
1349 fjx0 = _mm256_add_pd(fjx0,tx);
1350 fjy0 = _mm256_add_pd(fjy0,ty);
1351 fjz0 = _mm256_add_pd(fjz0,tz);
1353 /**************************
1354 * CALCULATE INTERACTIONS *
1355 **************************/
1357 r20 = _mm256_mul_pd(rsq20,rinv20);
1358 r20 = _mm256_andnot_pd(dummy_mask,r20);
1360 /* Compute parameters for interactions between i and j atoms */
1361 qq20 = _mm256_mul_pd(iq2,jq0);
1363 /* EWALD ELECTROSTATICS */
1365 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1366 ewrt = _mm256_mul_pd(r20,ewtabscale);
1367 ewitab = _mm256_cvttpd_epi32(ewrt);
1368 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1369 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1370 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1372 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1373 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
1377 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1379 /* Calculate temporary vectorial force */
1380 tx = _mm256_mul_pd(fscal,dx20);
1381 ty = _mm256_mul_pd(fscal,dy20);
1382 tz = _mm256_mul_pd(fscal,dz20);
1384 /* Update vectorial force */
1385 fix2 = _mm256_add_pd(fix2,tx);
1386 fiy2 = _mm256_add_pd(fiy2,ty);
1387 fiz2 = _mm256_add_pd(fiz2,tz);
1389 fjx0 = _mm256_add_pd(fjx0,tx);
1390 fjy0 = _mm256_add_pd(fjy0,ty);
1391 fjz0 = _mm256_add_pd(fjz0,tz);
1393 /**************************
1394 * CALCULATE INTERACTIONS *
1395 **************************/
1397 r30 = _mm256_mul_pd(rsq30,rinv30);
1398 r30 = _mm256_andnot_pd(dummy_mask,r30);
1400 /* Compute parameters for interactions between i and j atoms */
1401 qq30 = _mm256_mul_pd(iq3,jq0);
1403 /* EWALD ELECTROSTATICS */
1405 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1406 ewrt = _mm256_mul_pd(r30,ewtabscale);
1407 ewitab = _mm256_cvttpd_epi32(ewrt);
1408 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1409 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1410 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1412 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1413 felec = _mm256_mul_pd(_mm256_mul_pd(qq30,rinv30),_mm256_sub_pd(rinvsq30,felec));
1417 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1419 /* Calculate temporary vectorial force */
1420 tx = _mm256_mul_pd(fscal,dx30);
1421 ty = _mm256_mul_pd(fscal,dy30);
1422 tz = _mm256_mul_pd(fscal,dz30);
1424 /* Update vectorial force */
1425 fix3 = _mm256_add_pd(fix3,tx);
1426 fiy3 = _mm256_add_pd(fiy3,ty);
1427 fiz3 = _mm256_add_pd(fiz3,tz);
1429 fjx0 = _mm256_add_pd(fjx0,tx);
1430 fjy0 = _mm256_add_pd(fjy0,ty);
1431 fjz0 = _mm256_add_pd(fjz0,tz);
1433 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1434 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1435 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1436 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1438 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1440 /* Inner loop uses 163 flops */
1443 /* End of innermost loop */
1445 gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1446 f+i_coord_offset,fshift+i_shift_offset);
1448 /* Increment number of inner iterations */
1449 inneriter += j_index_end - j_index_start;
1451 /* Outer loop uses 24 flops */
1454 /* Increment number of outer iterations */
1457 /* Update outer/inner flops */
1459 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*163);