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_ElecEwSh_VdwLJSh_GeomW3P1_VF_avx_256_double
38 * Electrostatics interaction: Ewald
39 * VdW interaction: LennardJones
40 * Geometry: Water3-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_VF_avx_256_double
45 (t_nblist * gmx_restrict nlist,
46 rvec * gmx_restrict xx,
47 rvec * gmx_restrict ff,
48 t_forcerec * gmx_restrict fr,
49 t_mdatoms * gmx_restrict mdatoms,
50 nb_kernel_data_t * gmx_restrict kernel_data,
51 t_nrnb * gmx_restrict nrnb)
53 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
54 * just 0 for non-waters.
55 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
56 * jnr indices corresponding to data put in the four positions in the SIMD register.
58 int i_shift_offset,i_coord_offset,outeriter,inneriter;
59 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
60 int jnrA,jnrB,jnrC,jnrD;
61 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
62 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
63 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
64 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
66 real *shiftvec,*fshift,*x,*f;
67 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
69 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
70 real * vdwioffsetptr0;
71 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
72 real * vdwioffsetptr1;
73 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
74 real * vdwioffsetptr2;
75 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
76 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
77 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
78 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
79 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
80 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
81 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
84 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
87 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
88 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
90 __m256d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
91 __m256d beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
93 __m256d dummy_mask,cutoff_mask;
94 __m128 tmpmask0,tmpmask1;
95 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
96 __m256d one = _mm256_set1_pd(1.0);
97 __m256d two = _mm256_set1_pd(2.0);
103 jindex = nlist->jindex;
105 shiftidx = nlist->shift;
107 shiftvec = fr->shift_vec[0];
108 fshift = fr->fshift[0];
109 facel = _mm256_set1_pd(fr->epsfac);
110 charge = mdatoms->chargeA;
111 nvdwtype = fr->ntype;
113 vdwtype = mdatoms->typeA;
115 sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
116 beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
117 beta2 = _mm256_mul_pd(beta,beta);
118 beta3 = _mm256_mul_pd(beta,beta2);
120 ewtab = fr->ic->tabq_coul_FDV0;
121 ewtabscale = _mm256_set1_pd(fr->ic->tabq_scale);
122 ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
124 /* Setup water-specific parameters */
125 inr = nlist->iinr[0];
126 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
127 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
128 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
129 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
131 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
132 rcutoff_scalar = fr->rcoulomb;
133 rcutoff = _mm256_set1_pd(rcutoff_scalar);
134 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
136 sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
137 rvdw = _mm256_set1_pd(fr->rvdw);
139 /* Avoid stupid compiler warnings */
140 jnrA = jnrB = jnrC = jnrD = 0;
149 for(iidx=0;iidx<4*DIM;iidx++)
154 /* Start outer loop over neighborlists */
155 for(iidx=0; iidx<nri; iidx++)
157 /* Load shift vector for this list */
158 i_shift_offset = DIM*shiftidx[iidx];
160 /* Load limits for loop over neighbors */
161 j_index_start = jindex[iidx];
162 j_index_end = jindex[iidx+1];
164 /* Get outer coordinate index */
166 i_coord_offset = DIM*inr;
168 /* Load i particle coords and add shift vector */
169 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
170 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
172 fix0 = _mm256_setzero_pd();
173 fiy0 = _mm256_setzero_pd();
174 fiz0 = _mm256_setzero_pd();
175 fix1 = _mm256_setzero_pd();
176 fiy1 = _mm256_setzero_pd();
177 fiz1 = _mm256_setzero_pd();
178 fix2 = _mm256_setzero_pd();
179 fiy2 = _mm256_setzero_pd();
180 fiz2 = _mm256_setzero_pd();
182 /* Reset potential sums */
183 velecsum = _mm256_setzero_pd();
184 vvdwsum = _mm256_setzero_pd();
186 /* Start inner kernel loop */
187 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
190 /* Get j neighbor index, and coordinate index */
195 j_coord_offsetA = DIM*jnrA;
196 j_coord_offsetB = DIM*jnrB;
197 j_coord_offsetC = DIM*jnrC;
198 j_coord_offsetD = DIM*jnrD;
200 /* load j atom coordinates */
201 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
202 x+j_coord_offsetC,x+j_coord_offsetD,
205 /* Calculate displacement vector */
206 dx00 = _mm256_sub_pd(ix0,jx0);
207 dy00 = _mm256_sub_pd(iy0,jy0);
208 dz00 = _mm256_sub_pd(iz0,jz0);
209 dx10 = _mm256_sub_pd(ix1,jx0);
210 dy10 = _mm256_sub_pd(iy1,jy0);
211 dz10 = _mm256_sub_pd(iz1,jz0);
212 dx20 = _mm256_sub_pd(ix2,jx0);
213 dy20 = _mm256_sub_pd(iy2,jy0);
214 dz20 = _mm256_sub_pd(iz2,jz0);
216 /* Calculate squared distance and things based on it */
217 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
218 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
219 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
221 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
222 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
223 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
225 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
226 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
227 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
229 /* Load parameters for j particles */
230 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
231 charge+jnrC+0,charge+jnrD+0);
232 vdwjidx0A = 2*vdwtype[jnrA+0];
233 vdwjidx0B = 2*vdwtype[jnrB+0];
234 vdwjidx0C = 2*vdwtype[jnrC+0];
235 vdwjidx0D = 2*vdwtype[jnrD+0];
237 fjx0 = _mm256_setzero_pd();
238 fjy0 = _mm256_setzero_pd();
239 fjz0 = _mm256_setzero_pd();
241 /**************************
242 * CALCULATE INTERACTIONS *
243 **************************/
245 if (gmx_mm256_any_lt(rsq00,rcutoff2))
248 r00 = _mm256_mul_pd(rsq00,rinv00);
250 /* Compute parameters for interactions between i and j atoms */
251 qq00 = _mm256_mul_pd(iq0,jq0);
252 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
253 vdwioffsetptr0+vdwjidx0B,
254 vdwioffsetptr0+vdwjidx0C,
255 vdwioffsetptr0+vdwjidx0D,
258 /* EWALD ELECTROSTATICS */
260 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
261 ewrt = _mm256_mul_pd(r00,ewtabscale);
262 ewitab = _mm256_cvttpd_epi32(ewrt);
263 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
264 ewitab = _mm_slli_epi32(ewitab,2);
265 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
266 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
267 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
268 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
269 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
270 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
271 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
272 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_sub_pd(rinv00,sh_ewald),velec));
273 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
275 /* LENNARD-JONES DISPERSION/REPULSION */
277 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
278 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
279 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
280 vvdw = _mm256_sub_pd(_mm256_mul_pd( _mm256_sub_pd(vvdw12 , _mm256_mul_pd(c12_00,_mm256_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
281 _mm256_mul_pd( _mm256_sub_pd(vvdw6,_mm256_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
282 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
284 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
286 /* Update potential sum for this i atom from the interaction with this j atom. */
287 velec = _mm256_and_pd(velec,cutoff_mask);
288 velecsum = _mm256_add_pd(velecsum,velec);
289 vvdw = _mm256_and_pd(vvdw,cutoff_mask);
290 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
292 fscal = _mm256_add_pd(felec,fvdw);
294 fscal = _mm256_and_pd(fscal,cutoff_mask);
296 /* Calculate temporary vectorial force */
297 tx = _mm256_mul_pd(fscal,dx00);
298 ty = _mm256_mul_pd(fscal,dy00);
299 tz = _mm256_mul_pd(fscal,dz00);
301 /* Update vectorial force */
302 fix0 = _mm256_add_pd(fix0,tx);
303 fiy0 = _mm256_add_pd(fiy0,ty);
304 fiz0 = _mm256_add_pd(fiz0,tz);
306 fjx0 = _mm256_add_pd(fjx0,tx);
307 fjy0 = _mm256_add_pd(fjy0,ty);
308 fjz0 = _mm256_add_pd(fjz0,tz);
312 /**************************
313 * CALCULATE INTERACTIONS *
314 **************************/
316 if (gmx_mm256_any_lt(rsq10,rcutoff2))
319 r10 = _mm256_mul_pd(rsq10,rinv10);
321 /* Compute parameters for interactions between i and j atoms */
322 qq10 = _mm256_mul_pd(iq1,jq0);
324 /* EWALD ELECTROSTATICS */
326 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
327 ewrt = _mm256_mul_pd(r10,ewtabscale);
328 ewitab = _mm256_cvttpd_epi32(ewrt);
329 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
330 ewitab = _mm_slli_epi32(ewitab,2);
331 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
332 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
333 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
334 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
335 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
336 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
337 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
338 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_sub_pd(rinv10,sh_ewald),velec));
339 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
341 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
343 /* Update potential sum for this i atom from the interaction with this j atom. */
344 velec = _mm256_and_pd(velec,cutoff_mask);
345 velecsum = _mm256_add_pd(velecsum,velec);
349 fscal = _mm256_and_pd(fscal,cutoff_mask);
351 /* Calculate temporary vectorial force */
352 tx = _mm256_mul_pd(fscal,dx10);
353 ty = _mm256_mul_pd(fscal,dy10);
354 tz = _mm256_mul_pd(fscal,dz10);
356 /* Update vectorial force */
357 fix1 = _mm256_add_pd(fix1,tx);
358 fiy1 = _mm256_add_pd(fiy1,ty);
359 fiz1 = _mm256_add_pd(fiz1,tz);
361 fjx0 = _mm256_add_pd(fjx0,tx);
362 fjy0 = _mm256_add_pd(fjy0,ty);
363 fjz0 = _mm256_add_pd(fjz0,tz);
367 /**************************
368 * CALCULATE INTERACTIONS *
369 **************************/
371 if (gmx_mm256_any_lt(rsq20,rcutoff2))
374 r20 = _mm256_mul_pd(rsq20,rinv20);
376 /* Compute parameters for interactions between i and j atoms */
377 qq20 = _mm256_mul_pd(iq2,jq0);
379 /* EWALD ELECTROSTATICS */
381 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
382 ewrt = _mm256_mul_pd(r20,ewtabscale);
383 ewitab = _mm256_cvttpd_epi32(ewrt);
384 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
385 ewitab = _mm_slli_epi32(ewitab,2);
386 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
387 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
388 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
389 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
390 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
391 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
392 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
393 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_sub_pd(rinv20,sh_ewald),velec));
394 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
396 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
398 /* Update potential sum for this i atom from the interaction with this j atom. */
399 velec = _mm256_and_pd(velec,cutoff_mask);
400 velecsum = _mm256_add_pd(velecsum,velec);
404 fscal = _mm256_and_pd(fscal,cutoff_mask);
406 /* Calculate temporary vectorial force */
407 tx = _mm256_mul_pd(fscal,dx20);
408 ty = _mm256_mul_pd(fscal,dy20);
409 tz = _mm256_mul_pd(fscal,dz20);
411 /* Update vectorial force */
412 fix2 = _mm256_add_pd(fix2,tx);
413 fiy2 = _mm256_add_pd(fiy2,ty);
414 fiz2 = _mm256_add_pd(fiz2,tz);
416 fjx0 = _mm256_add_pd(fjx0,tx);
417 fjy0 = _mm256_add_pd(fjy0,ty);
418 fjz0 = _mm256_add_pd(fjz0,tz);
422 fjptrA = f+j_coord_offsetA;
423 fjptrB = f+j_coord_offsetB;
424 fjptrC = f+j_coord_offsetC;
425 fjptrD = f+j_coord_offsetD;
427 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
429 /* Inner loop uses 159 flops */
435 /* Get j neighbor index, and coordinate index */
436 jnrlistA = jjnr[jidx];
437 jnrlistB = jjnr[jidx+1];
438 jnrlistC = jjnr[jidx+2];
439 jnrlistD = jjnr[jidx+3];
440 /* Sign of each element will be negative for non-real atoms.
441 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
442 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
444 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
446 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
447 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
448 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
450 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
451 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
452 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
453 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
454 j_coord_offsetA = DIM*jnrA;
455 j_coord_offsetB = DIM*jnrB;
456 j_coord_offsetC = DIM*jnrC;
457 j_coord_offsetD = DIM*jnrD;
459 /* load j atom coordinates */
460 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
461 x+j_coord_offsetC,x+j_coord_offsetD,
464 /* Calculate displacement vector */
465 dx00 = _mm256_sub_pd(ix0,jx0);
466 dy00 = _mm256_sub_pd(iy0,jy0);
467 dz00 = _mm256_sub_pd(iz0,jz0);
468 dx10 = _mm256_sub_pd(ix1,jx0);
469 dy10 = _mm256_sub_pd(iy1,jy0);
470 dz10 = _mm256_sub_pd(iz1,jz0);
471 dx20 = _mm256_sub_pd(ix2,jx0);
472 dy20 = _mm256_sub_pd(iy2,jy0);
473 dz20 = _mm256_sub_pd(iz2,jz0);
475 /* Calculate squared distance and things based on it */
476 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
477 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
478 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
480 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
481 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
482 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
484 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
485 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
486 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
488 /* Load parameters for j particles */
489 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
490 charge+jnrC+0,charge+jnrD+0);
491 vdwjidx0A = 2*vdwtype[jnrA+0];
492 vdwjidx0B = 2*vdwtype[jnrB+0];
493 vdwjidx0C = 2*vdwtype[jnrC+0];
494 vdwjidx0D = 2*vdwtype[jnrD+0];
496 fjx0 = _mm256_setzero_pd();
497 fjy0 = _mm256_setzero_pd();
498 fjz0 = _mm256_setzero_pd();
500 /**************************
501 * CALCULATE INTERACTIONS *
502 **************************/
504 if (gmx_mm256_any_lt(rsq00,rcutoff2))
507 r00 = _mm256_mul_pd(rsq00,rinv00);
508 r00 = _mm256_andnot_pd(dummy_mask,r00);
510 /* Compute parameters for interactions between i and j atoms */
511 qq00 = _mm256_mul_pd(iq0,jq0);
512 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
513 vdwioffsetptr0+vdwjidx0B,
514 vdwioffsetptr0+vdwjidx0C,
515 vdwioffsetptr0+vdwjidx0D,
518 /* EWALD ELECTROSTATICS */
520 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
521 ewrt = _mm256_mul_pd(r00,ewtabscale);
522 ewitab = _mm256_cvttpd_epi32(ewrt);
523 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
524 ewitab = _mm_slli_epi32(ewitab,2);
525 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
526 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
527 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
528 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
529 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
530 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
531 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
532 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_sub_pd(rinv00,sh_ewald),velec));
533 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
535 /* LENNARD-JONES DISPERSION/REPULSION */
537 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
538 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
539 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
540 vvdw = _mm256_sub_pd(_mm256_mul_pd( _mm256_sub_pd(vvdw12 , _mm256_mul_pd(c12_00,_mm256_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
541 _mm256_mul_pd( _mm256_sub_pd(vvdw6,_mm256_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
542 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
544 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
546 /* Update potential sum for this i atom from the interaction with this j atom. */
547 velec = _mm256_and_pd(velec,cutoff_mask);
548 velec = _mm256_andnot_pd(dummy_mask,velec);
549 velecsum = _mm256_add_pd(velecsum,velec);
550 vvdw = _mm256_and_pd(vvdw,cutoff_mask);
551 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
552 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
554 fscal = _mm256_add_pd(felec,fvdw);
556 fscal = _mm256_and_pd(fscal,cutoff_mask);
558 fscal = _mm256_andnot_pd(dummy_mask,fscal);
560 /* Calculate temporary vectorial force */
561 tx = _mm256_mul_pd(fscal,dx00);
562 ty = _mm256_mul_pd(fscal,dy00);
563 tz = _mm256_mul_pd(fscal,dz00);
565 /* Update vectorial force */
566 fix0 = _mm256_add_pd(fix0,tx);
567 fiy0 = _mm256_add_pd(fiy0,ty);
568 fiz0 = _mm256_add_pd(fiz0,tz);
570 fjx0 = _mm256_add_pd(fjx0,tx);
571 fjy0 = _mm256_add_pd(fjy0,ty);
572 fjz0 = _mm256_add_pd(fjz0,tz);
576 /**************************
577 * CALCULATE INTERACTIONS *
578 **************************/
580 if (gmx_mm256_any_lt(rsq10,rcutoff2))
583 r10 = _mm256_mul_pd(rsq10,rinv10);
584 r10 = _mm256_andnot_pd(dummy_mask,r10);
586 /* Compute parameters for interactions between i and j atoms */
587 qq10 = _mm256_mul_pd(iq1,jq0);
589 /* EWALD ELECTROSTATICS */
591 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
592 ewrt = _mm256_mul_pd(r10,ewtabscale);
593 ewitab = _mm256_cvttpd_epi32(ewrt);
594 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
595 ewitab = _mm_slli_epi32(ewitab,2);
596 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
597 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
598 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
599 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
600 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
601 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
602 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
603 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_sub_pd(rinv10,sh_ewald),velec));
604 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
606 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
608 /* Update potential sum for this i atom from the interaction with this j atom. */
609 velec = _mm256_and_pd(velec,cutoff_mask);
610 velec = _mm256_andnot_pd(dummy_mask,velec);
611 velecsum = _mm256_add_pd(velecsum,velec);
615 fscal = _mm256_and_pd(fscal,cutoff_mask);
617 fscal = _mm256_andnot_pd(dummy_mask,fscal);
619 /* Calculate temporary vectorial force */
620 tx = _mm256_mul_pd(fscal,dx10);
621 ty = _mm256_mul_pd(fscal,dy10);
622 tz = _mm256_mul_pd(fscal,dz10);
624 /* Update vectorial force */
625 fix1 = _mm256_add_pd(fix1,tx);
626 fiy1 = _mm256_add_pd(fiy1,ty);
627 fiz1 = _mm256_add_pd(fiz1,tz);
629 fjx0 = _mm256_add_pd(fjx0,tx);
630 fjy0 = _mm256_add_pd(fjy0,ty);
631 fjz0 = _mm256_add_pd(fjz0,tz);
635 /**************************
636 * CALCULATE INTERACTIONS *
637 **************************/
639 if (gmx_mm256_any_lt(rsq20,rcutoff2))
642 r20 = _mm256_mul_pd(rsq20,rinv20);
643 r20 = _mm256_andnot_pd(dummy_mask,r20);
645 /* Compute parameters for interactions between i and j atoms */
646 qq20 = _mm256_mul_pd(iq2,jq0);
648 /* EWALD ELECTROSTATICS */
650 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
651 ewrt = _mm256_mul_pd(r20,ewtabscale);
652 ewitab = _mm256_cvttpd_epi32(ewrt);
653 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
654 ewitab = _mm_slli_epi32(ewitab,2);
655 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
656 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
657 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
658 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
659 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
660 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
661 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
662 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_sub_pd(rinv20,sh_ewald),velec));
663 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
665 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
667 /* Update potential sum for this i atom from the interaction with this j atom. */
668 velec = _mm256_and_pd(velec,cutoff_mask);
669 velec = _mm256_andnot_pd(dummy_mask,velec);
670 velecsum = _mm256_add_pd(velecsum,velec);
674 fscal = _mm256_and_pd(fscal,cutoff_mask);
676 fscal = _mm256_andnot_pd(dummy_mask,fscal);
678 /* Calculate temporary vectorial force */
679 tx = _mm256_mul_pd(fscal,dx20);
680 ty = _mm256_mul_pd(fscal,dy20);
681 tz = _mm256_mul_pd(fscal,dz20);
683 /* Update vectorial force */
684 fix2 = _mm256_add_pd(fix2,tx);
685 fiy2 = _mm256_add_pd(fiy2,ty);
686 fiz2 = _mm256_add_pd(fiz2,tz);
688 fjx0 = _mm256_add_pd(fjx0,tx);
689 fjy0 = _mm256_add_pd(fjy0,ty);
690 fjz0 = _mm256_add_pd(fjz0,tz);
694 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
695 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
696 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
697 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
699 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
701 /* Inner loop uses 162 flops */
704 /* End of innermost loop */
706 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
707 f+i_coord_offset,fshift+i_shift_offset);
710 /* Update potential energies */
711 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
712 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
714 /* Increment number of inner iterations */
715 inneriter += j_index_end - j_index_start;
717 /* Outer loop uses 20 flops */
720 /* Increment number of outer iterations */
723 /* Update outer/inner flops */
725 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*162);
728 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_F_avx_256_double
729 * Electrostatics interaction: Ewald
730 * VdW interaction: LennardJones
731 * Geometry: Water3-Particle
732 * Calculate force/pot: Force
735 nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_F_avx_256_double
736 (t_nblist * gmx_restrict nlist,
737 rvec * gmx_restrict xx,
738 rvec * gmx_restrict ff,
739 t_forcerec * gmx_restrict fr,
740 t_mdatoms * gmx_restrict mdatoms,
741 nb_kernel_data_t * gmx_restrict kernel_data,
742 t_nrnb * gmx_restrict nrnb)
744 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
745 * just 0 for non-waters.
746 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
747 * jnr indices corresponding to data put in the four positions in the SIMD register.
749 int i_shift_offset,i_coord_offset,outeriter,inneriter;
750 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
751 int jnrA,jnrB,jnrC,jnrD;
752 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
753 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
754 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
755 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
757 real *shiftvec,*fshift,*x,*f;
758 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
760 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
761 real * vdwioffsetptr0;
762 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
763 real * vdwioffsetptr1;
764 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
765 real * vdwioffsetptr2;
766 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
767 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
768 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
769 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
770 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
771 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
772 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
775 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
778 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
779 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
781 __m256d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
782 __m256d beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
784 __m256d dummy_mask,cutoff_mask;
785 __m128 tmpmask0,tmpmask1;
786 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
787 __m256d one = _mm256_set1_pd(1.0);
788 __m256d two = _mm256_set1_pd(2.0);
794 jindex = nlist->jindex;
796 shiftidx = nlist->shift;
798 shiftvec = fr->shift_vec[0];
799 fshift = fr->fshift[0];
800 facel = _mm256_set1_pd(fr->epsfac);
801 charge = mdatoms->chargeA;
802 nvdwtype = fr->ntype;
804 vdwtype = mdatoms->typeA;
806 sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
807 beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
808 beta2 = _mm256_mul_pd(beta,beta);
809 beta3 = _mm256_mul_pd(beta,beta2);
811 ewtab = fr->ic->tabq_coul_F;
812 ewtabscale = _mm256_set1_pd(fr->ic->tabq_scale);
813 ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
815 /* Setup water-specific parameters */
816 inr = nlist->iinr[0];
817 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
818 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
819 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
820 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
822 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
823 rcutoff_scalar = fr->rcoulomb;
824 rcutoff = _mm256_set1_pd(rcutoff_scalar);
825 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
827 sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
828 rvdw = _mm256_set1_pd(fr->rvdw);
830 /* Avoid stupid compiler warnings */
831 jnrA = jnrB = jnrC = jnrD = 0;
840 for(iidx=0;iidx<4*DIM;iidx++)
845 /* Start outer loop over neighborlists */
846 for(iidx=0; iidx<nri; iidx++)
848 /* Load shift vector for this list */
849 i_shift_offset = DIM*shiftidx[iidx];
851 /* Load limits for loop over neighbors */
852 j_index_start = jindex[iidx];
853 j_index_end = jindex[iidx+1];
855 /* Get outer coordinate index */
857 i_coord_offset = DIM*inr;
859 /* Load i particle coords and add shift vector */
860 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
861 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
863 fix0 = _mm256_setzero_pd();
864 fiy0 = _mm256_setzero_pd();
865 fiz0 = _mm256_setzero_pd();
866 fix1 = _mm256_setzero_pd();
867 fiy1 = _mm256_setzero_pd();
868 fiz1 = _mm256_setzero_pd();
869 fix2 = _mm256_setzero_pd();
870 fiy2 = _mm256_setzero_pd();
871 fiz2 = _mm256_setzero_pd();
873 /* Start inner kernel loop */
874 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
877 /* Get j neighbor index, and coordinate index */
882 j_coord_offsetA = DIM*jnrA;
883 j_coord_offsetB = DIM*jnrB;
884 j_coord_offsetC = DIM*jnrC;
885 j_coord_offsetD = DIM*jnrD;
887 /* load j atom coordinates */
888 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
889 x+j_coord_offsetC,x+j_coord_offsetD,
892 /* Calculate displacement vector */
893 dx00 = _mm256_sub_pd(ix0,jx0);
894 dy00 = _mm256_sub_pd(iy0,jy0);
895 dz00 = _mm256_sub_pd(iz0,jz0);
896 dx10 = _mm256_sub_pd(ix1,jx0);
897 dy10 = _mm256_sub_pd(iy1,jy0);
898 dz10 = _mm256_sub_pd(iz1,jz0);
899 dx20 = _mm256_sub_pd(ix2,jx0);
900 dy20 = _mm256_sub_pd(iy2,jy0);
901 dz20 = _mm256_sub_pd(iz2,jz0);
903 /* Calculate squared distance and things based on it */
904 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
905 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
906 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
908 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
909 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
910 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
912 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
913 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
914 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
916 /* Load parameters for j particles */
917 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
918 charge+jnrC+0,charge+jnrD+0);
919 vdwjidx0A = 2*vdwtype[jnrA+0];
920 vdwjidx0B = 2*vdwtype[jnrB+0];
921 vdwjidx0C = 2*vdwtype[jnrC+0];
922 vdwjidx0D = 2*vdwtype[jnrD+0];
924 fjx0 = _mm256_setzero_pd();
925 fjy0 = _mm256_setzero_pd();
926 fjz0 = _mm256_setzero_pd();
928 /**************************
929 * CALCULATE INTERACTIONS *
930 **************************/
932 if (gmx_mm256_any_lt(rsq00,rcutoff2))
935 r00 = _mm256_mul_pd(rsq00,rinv00);
937 /* Compute parameters for interactions between i and j atoms */
938 qq00 = _mm256_mul_pd(iq0,jq0);
939 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
940 vdwioffsetptr0+vdwjidx0B,
941 vdwioffsetptr0+vdwjidx0C,
942 vdwioffsetptr0+vdwjidx0D,
945 /* EWALD ELECTROSTATICS */
947 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
948 ewrt = _mm256_mul_pd(r00,ewtabscale);
949 ewitab = _mm256_cvttpd_epi32(ewrt);
950 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
951 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
952 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
954 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
955 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
957 /* LENNARD-JONES DISPERSION/REPULSION */
959 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
960 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
962 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
964 fscal = _mm256_add_pd(felec,fvdw);
966 fscal = _mm256_and_pd(fscal,cutoff_mask);
968 /* Calculate temporary vectorial force */
969 tx = _mm256_mul_pd(fscal,dx00);
970 ty = _mm256_mul_pd(fscal,dy00);
971 tz = _mm256_mul_pd(fscal,dz00);
973 /* Update vectorial force */
974 fix0 = _mm256_add_pd(fix0,tx);
975 fiy0 = _mm256_add_pd(fiy0,ty);
976 fiz0 = _mm256_add_pd(fiz0,tz);
978 fjx0 = _mm256_add_pd(fjx0,tx);
979 fjy0 = _mm256_add_pd(fjy0,ty);
980 fjz0 = _mm256_add_pd(fjz0,tz);
984 /**************************
985 * CALCULATE INTERACTIONS *
986 **************************/
988 if (gmx_mm256_any_lt(rsq10,rcutoff2))
991 r10 = _mm256_mul_pd(rsq10,rinv10);
993 /* Compute parameters for interactions between i and j atoms */
994 qq10 = _mm256_mul_pd(iq1,jq0);
996 /* EWALD ELECTROSTATICS */
998 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
999 ewrt = _mm256_mul_pd(r10,ewtabscale);
1000 ewitab = _mm256_cvttpd_epi32(ewrt);
1001 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1002 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1003 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1005 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1006 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
1008 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
1012 fscal = _mm256_and_pd(fscal,cutoff_mask);
1014 /* Calculate temporary vectorial force */
1015 tx = _mm256_mul_pd(fscal,dx10);
1016 ty = _mm256_mul_pd(fscal,dy10);
1017 tz = _mm256_mul_pd(fscal,dz10);
1019 /* Update vectorial force */
1020 fix1 = _mm256_add_pd(fix1,tx);
1021 fiy1 = _mm256_add_pd(fiy1,ty);
1022 fiz1 = _mm256_add_pd(fiz1,tz);
1024 fjx0 = _mm256_add_pd(fjx0,tx);
1025 fjy0 = _mm256_add_pd(fjy0,ty);
1026 fjz0 = _mm256_add_pd(fjz0,tz);
1030 /**************************
1031 * CALCULATE INTERACTIONS *
1032 **************************/
1034 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1037 r20 = _mm256_mul_pd(rsq20,rinv20);
1039 /* Compute parameters for interactions between i and j atoms */
1040 qq20 = _mm256_mul_pd(iq2,jq0);
1042 /* EWALD ELECTROSTATICS */
1044 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1045 ewrt = _mm256_mul_pd(r20,ewtabscale);
1046 ewitab = _mm256_cvttpd_epi32(ewrt);
1047 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1048 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1049 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1051 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1052 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
1054 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
1058 fscal = _mm256_and_pd(fscal,cutoff_mask);
1060 /* Calculate temporary vectorial force */
1061 tx = _mm256_mul_pd(fscal,dx20);
1062 ty = _mm256_mul_pd(fscal,dy20);
1063 tz = _mm256_mul_pd(fscal,dz20);
1065 /* Update vectorial force */
1066 fix2 = _mm256_add_pd(fix2,tx);
1067 fiy2 = _mm256_add_pd(fiy2,ty);
1068 fiz2 = _mm256_add_pd(fiz2,tz);
1070 fjx0 = _mm256_add_pd(fjx0,tx);
1071 fjy0 = _mm256_add_pd(fjy0,ty);
1072 fjz0 = _mm256_add_pd(fjz0,tz);
1076 fjptrA = f+j_coord_offsetA;
1077 fjptrB = f+j_coord_offsetB;
1078 fjptrC = f+j_coord_offsetC;
1079 fjptrD = f+j_coord_offsetD;
1081 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1083 /* Inner loop uses 127 flops */
1086 if(jidx<j_index_end)
1089 /* Get j neighbor index, and coordinate index */
1090 jnrlistA = jjnr[jidx];
1091 jnrlistB = jjnr[jidx+1];
1092 jnrlistC = jjnr[jidx+2];
1093 jnrlistD = jjnr[jidx+3];
1094 /* Sign of each element will be negative for non-real atoms.
1095 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1096 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1098 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1100 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1101 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1102 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1104 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1105 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1106 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1107 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1108 j_coord_offsetA = DIM*jnrA;
1109 j_coord_offsetB = DIM*jnrB;
1110 j_coord_offsetC = DIM*jnrC;
1111 j_coord_offsetD = DIM*jnrD;
1113 /* load j atom coordinates */
1114 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1115 x+j_coord_offsetC,x+j_coord_offsetD,
1118 /* Calculate displacement vector */
1119 dx00 = _mm256_sub_pd(ix0,jx0);
1120 dy00 = _mm256_sub_pd(iy0,jy0);
1121 dz00 = _mm256_sub_pd(iz0,jz0);
1122 dx10 = _mm256_sub_pd(ix1,jx0);
1123 dy10 = _mm256_sub_pd(iy1,jy0);
1124 dz10 = _mm256_sub_pd(iz1,jz0);
1125 dx20 = _mm256_sub_pd(ix2,jx0);
1126 dy20 = _mm256_sub_pd(iy2,jy0);
1127 dz20 = _mm256_sub_pd(iz2,jz0);
1129 /* Calculate squared distance and things based on it */
1130 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1131 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1132 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1134 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1135 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1136 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1138 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
1139 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
1140 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
1142 /* Load parameters for j particles */
1143 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
1144 charge+jnrC+0,charge+jnrD+0);
1145 vdwjidx0A = 2*vdwtype[jnrA+0];
1146 vdwjidx0B = 2*vdwtype[jnrB+0];
1147 vdwjidx0C = 2*vdwtype[jnrC+0];
1148 vdwjidx0D = 2*vdwtype[jnrD+0];
1150 fjx0 = _mm256_setzero_pd();
1151 fjy0 = _mm256_setzero_pd();
1152 fjz0 = _mm256_setzero_pd();
1154 /**************************
1155 * CALCULATE INTERACTIONS *
1156 **************************/
1158 if (gmx_mm256_any_lt(rsq00,rcutoff2))
1161 r00 = _mm256_mul_pd(rsq00,rinv00);
1162 r00 = _mm256_andnot_pd(dummy_mask,r00);
1164 /* Compute parameters for interactions between i and j atoms */
1165 qq00 = _mm256_mul_pd(iq0,jq0);
1166 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
1167 vdwioffsetptr0+vdwjidx0B,
1168 vdwioffsetptr0+vdwjidx0C,
1169 vdwioffsetptr0+vdwjidx0D,
1172 /* EWALD ELECTROSTATICS */
1174 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1175 ewrt = _mm256_mul_pd(r00,ewtabscale);
1176 ewitab = _mm256_cvttpd_epi32(ewrt);
1177 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1178 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1179 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1181 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1182 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
1184 /* LENNARD-JONES DISPERSION/REPULSION */
1186 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1187 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
1189 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
1191 fscal = _mm256_add_pd(felec,fvdw);
1193 fscal = _mm256_and_pd(fscal,cutoff_mask);
1195 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1197 /* Calculate temporary vectorial force */
1198 tx = _mm256_mul_pd(fscal,dx00);
1199 ty = _mm256_mul_pd(fscal,dy00);
1200 tz = _mm256_mul_pd(fscal,dz00);
1202 /* Update vectorial force */
1203 fix0 = _mm256_add_pd(fix0,tx);
1204 fiy0 = _mm256_add_pd(fiy0,ty);
1205 fiz0 = _mm256_add_pd(fiz0,tz);
1207 fjx0 = _mm256_add_pd(fjx0,tx);
1208 fjy0 = _mm256_add_pd(fjy0,ty);
1209 fjz0 = _mm256_add_pd(fjz0,tz);
1213 /**************************
1214 * CALCULATE INTERACTIONS *
1215 **************************/
1217 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1220 r10 = _mm256_mul_pd(rsq10,rinv10);
1221 r10 = _mm256_andnot_pd(dummy_mask,r10);
1223 /* Compute parameters for interactions between i and j atoms */
1224 qq10 = _mm256_mul_pd(iq1,jq0);
1226 /* EWALD ELECTROSTATICS */
1228 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1229 ewrt = _mm256_mul_pd(r10,ewtabscale);
1230 ewitab = _mm256_cvttpd_epi32(ewrt);
1231 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1232 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1233 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1235 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1236 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
1238 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
1242 fscal = _mm256_and_pd(fscal,cutoff_mask);
1244 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1246 /* Calculate temporary vectorial force */
1247 tx = _mm256_mul_pd(fscal,dx10);
1248 ty = _mm256_mul_pd(fscal,dy10);
1249 tz = _mm256_mul_pd(fscal,dz10);
1251 /* Update vectorial force */
1252 fix1 = _mm256_add_pd(fix1,tx);
1253 fiy1 = _mm256_add_pd(fiy1,ty);
1254 fiz1 = _mm256_add_pd(fiz1,tz);
1256 fjx0 = _mm256_add_pd(fjx0,tx);
1257 fjy0 = _mm256_add_pd(fjy0,ty);
1258 fjz0 = _mm256_add_pd(fjz0,tz);
1262 /**************************
1263 * CALCULATE INTERACTIONS *
1264 **************************/
1266 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1269 r20 = _mm256_mul_pd(rsq20,rinv20);
1270 r20 = _mm256_andnot_pd(dummy_mask,r20);
1272 /* Compute parameters for interactions between i and j atoms */
1273 qq20 = _mm256_mul_pd(iq2,jq0);
1275 /* EWALD ELECTROSTATICS */
1277 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1278 ewrt = _mm256_mul_pd(r20,ewtabscale);
1279 ewitab = _mm256_cvttpd_epi32(ewrt);
1280 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1281 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1282 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1284 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1285 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
1287 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
1291 fscal = _mm256_and_pd(fscal,cutoff_mask);
1293 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1295 /* Calculate temporary vectorial force */
1296 tx = _mm256_mul_pd(fscal,dx20);
1297 ty = _mm256_mul_pd(fscal,dy20);
1298 tz = _mm256_mul_pd(fscal,dz20);
1300 /* Update vectorial force */
1301 fix2 = _mm256_add_pd(fix2,tx);
1302 fiy2 = _mm256_add_pd(fiy2,ty);
1303 fiz2 = _mm256_add_pd(fiz2,tz);
1305 fjx0 = _mm256_add_pd(fjx0,tx);
1306 fjy0 = _mm256_add_pd(fjy0,ty);
1307 fjz0 = _mm256_add_pd(fjz0,tz);
1311 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1312 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1313 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1314 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1316 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1318 /* Inner loop uses 130 flops */
1321 /* End of innermost loop */
1323 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1324 f+i_coord_offset,fshift+i_shift_offset);
1326 /* Increment number of inner iterations */
1327 inneriter += j_index_end - j_index_start;
1329 /* Outer loop uses 18 flops */
1332 /* Increment number of outer iterations */
1335 /* Update outer/inner flops */
1337 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*130);