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_ElecRFCut_VdwCSTab_GeomW3P1_VF_avx_256_double
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: CubicSplineTable
40 * Geometry: Water3-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_VF_avx_256_double
45 (t_nblist * gmx_restrict nlist,
46 rvec * gmx_restrict xx,
47 rvec * gmx_restrict ff,
48 t_forcerec * gmx_restrict fr,
49 t_mdatoms * gmx_restrict mdatoms,
50 nb_kernel_data_t * gmx_restrict kernel_data,
51 t_nrnb * gmx_restrict nrnb)
53 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
54 * just 0 for non-waters.
55 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
56 * jnr indices corresponding to data put in the four positions in the SIMD register.
58 int i_shift_offset,i_coord_offset,outeriter,inneriter;
59 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
60 int jnrA,jnrB,jnrC,jnrD;
61 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
62 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
63 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
64 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
66 real *shiftvec,*fshift,*x,*f;
67 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
69 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
70 real * vdwioffsetptr0;
71 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
72 real * vdwioffsetptr1;
73 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
74 real * vdwioffsetptr2;
75 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
76 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
77 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
78 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
79 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
80 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
81 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
84 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
87 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
88 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
90 __m128i ifour = _mm_set1_epi32(4);
91 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
93 __m256d dummy_mask,cutoff_mask;
94 __m128 tmpmask0,tmpmask1;
95 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
96 __m256d one = _mm256_set1_pd(1.0);
97 __m256d two = _mm256_set1_pd(2.0);
103 jindex = nlist->jindex;
105 shiftidx = nlist->shift;
107 shiftvec = fr->shift_vec[0];
108 fshift = fr->fshift[0];
109 facel = _mm256_set1_pd(fr->epsfac);
110 charge = mdatoms->chargeA;
111 krf = _mm256_set1_pd(fr->ic->k_rf);
112 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
113 crf = _mm256_set1_pd(fr->ic->c_rf);
114 nvdwtype = fr->ntype;
116 vdwtype = mdatoms->typeA;
118 vftab = kernel_data->table_vdw->data;
119 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
121 /* Setup water-specific parameters */
122 inr = nlist->iinr[0];
123 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
124 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
125 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
126 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
128 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
129 rcutoff_scalar = fr->rcoulomb;
130 rcutoff = _mm256_set1_pd(rcutoff_scalar);
131 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
133 /* Avoid stupid compiler warnings */
134 jnrA = jnrB = jnrC = jnrD = 0;
143 for(iidx=0;iidx<4*DIM;iidx++)
148 /* Start outer loop over neighborlists */
149 for(iidx=0; iidx<nri; iidx++)
151 /* Load shift vector for this list */
152 i_shift_offset = DIM*shiftidx[iidx];
154 /* Load limits for loop over neighbors */
155 j_index_start = jindex[iidx];
156 j_index_end = jindex[iidx+1];
158 /* Get outer coordinate index */
160 i_coord_offset = DIM*inr;
162 /* Load i particle coords and add shift vector */
163 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
164 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
166 fix0 = _mm256_setzero_pd();
167 fiy0 = _mm256_setzero_pd();
168 fiz0 = _mm256_setzero_pd();
169 fix1 = _mm256_setzero_pd();
170 fiy1 = _mm256_setzero_pd();
171 fiz1 = _mm256_setzero_pd();
172 fix2 = _mm256_setzero_pd();
173 fiy2 = _mm256_setzero_pd();
174 fiz2 = _mm256_setzero_pd();
176 /* Reset potential sums */
177 velecsum = _mm256_setzero_pd();
178 vvdwsum = _mm256_setzero_pd();
180 /* Start inner kernel loop */
181 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
184 /* Get j neighbor index, and coordinate index */
189 j_coord_offsetA = DIM*jnrA;
190 j_coord_offsetB = DIM*jnrB;
191 j_coord_offsetC = DIM*jnrC;
192 j_coord_offsetD = DIM*jnrD;
194 /* load j atom coordinates */
195 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
196 x+j_coord_offsetC,x+j_coord_offsetD,
199 /* Calculate displacement vector */
200 dx00 = _mm256_sub_pd(ix0,jx0);
201 dy00 = _mm256_sub_pd(iy0,jy0);
202 dz00 = _mm256_sub_pd(iz0,jz0);
203 dx10 = _mm256_sub_pd(ix1,jx0);
204 dy10 = _mm256_sub_pd(iy1,jy0);
205 dz10 = _mm256_sub_pd(iz1,jz0);
206 dx20 = _mm256_sub_pd(ix2,jx0);
207 dy20 = _mm256_sub_pd(iy2,jy0);
208 dz20 = _mm256_sub_pd(iz2,jz0);
210 /* Calculate squared distance and things based on it */
211 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
212 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
213 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
215 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
216 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
217 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
219 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
220 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
221 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
223 /* Load parameters for j particles */
224 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
225 charge+jnrC+0,charge+jnrD+0);
226 vdwjidx0A = 2*vdwtype[jnrA+0];
227 vdwjidx0B = 2*vdwtype[jnrB+0];
228 vdwjidx0C = 2*vdwtype[jnrC+0];
229 vdwjidx0D = 2*vdwtype[jnrD+0];
231 fjx0 = _mm256_setzero_pd();
232 fjy0 = _mm256_setzero_pd();
233 fjz0 = _mm256_setzero_pd();
235 /**************************
236 * CALCULATE INTERACTIONS *
237 **************************/
239 if (gmx_mm256_any_lt(rsq00,rcutoff2))
242 r00 = _mm256_mul_pd(rsq00,rinv00);
244 /* Compute parameters for interactions between i and j atoms */
245 qq00 = _mm256_mul_pd(iq0,jq0);
246 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
247 vdwioffsetptr0+vdwjidx0B,
248 vdwioffsetptr0+vdwjidx0C,
249 vdwioffsetptr0+vdwjidx0D,
252 /* Calculate table index by multiplying r with table scale and truncate to integer */
253 rt = _mm256_mul_pd(r00,vftabscale);
254 vfitab = _mm256_cvttpd_epi32(rt);
255 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
256 vfitab = _mm_slli_epi32(vfitab,3);
258 /* REACTION-FIELD ELECTROSTATICS */
259 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
260 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
262 /* CUBIC SPLINE TABLE DISPERSION */
263 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
264 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
265 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
266 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
267 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
268 Heps = _mm256_mul_pd(vfeps,H);
269 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
270 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
271 vvdw6 = _mm256_mul_pd(c6_00,VV);
272 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
273 fvdw6 = _mm256_mul_pd(c6_00,FF);
275 /* CUBIC SPLINE TABLE REPULSION */
276 vfitab = _mm_add_epi32(vfitab,ifour);
277 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
278 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
279 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
280 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
281 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
282 Heps = _mm256_mul_pd(vfeps,H);
283 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
284 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
285 vvdw12 = _mm256_mul_pd(c12_00,VV);
286 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
287 fvdw12 = _mm256_mul_pd(c12_00,FF);
288 vvdw = _mm256_add_pd(vvdw12,vvdw6);
289 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
291 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
293 /* Update potential sum for this i atom from the interaction with this j atom. */
294 velec = _mm256_and_pd(velec,cutoff_mask);
295 velecsum = _mm256_add_pd(velecsum,velec);
296 vvdw = _mm256_and_pd(vvdw,cutoff_mask);
297 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
299 fscal = _mm256_add_pd(felec,fvdw);
301 fscal = _mm256_and_pd(fscal,cutoff_mask);
303 /* Calculate temporary vectorial force */
304 tx = _mm256_mul_pd(fscal,dx00);
305 ty = _mm256_mul_pd(fscal,dy00);
306 tz = _mm256_mul_pd(fscal,dz00);
308 /* Update vectorial force */
309 fix0 = _mm256_add_pd(fix0,tx);
310 fiy0 = _mm256_add_pd(fiy0,ty);
311 fiz0 = _mm256_add_pd(fiz0,tz);
313 fjx0 = _mm256_add_pd(fjx0,tx);
314 fjy0 = _mm256_add_pd(fjy0,ty);
315 fjz0 = _mm256_add_pd(fjz0,tz);
319 /**************************
320 * CALCULATE INTERACTIONS *
321 **************************/
323 if (gmx_mm256_any_lt(rsq10,rcutoff2))
326 /* Compute parameters for interactions between i and j atoms */
327 qq10 = _mm256_mul_pd(iq1,jq0);
329 /* REACTION-FIELD ELECTROSTATICS */
330 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
331 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
333 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
335 /* Update potential sum for this i atom from the interaction with this j atom. */
336 velec = _mm256_and_pd(velec,cutoff_mask);
337 velecsum = _mm256_add_pd(velecsum,velec);
341 fscal = _mm256_and_pd(fscal,cutoff_mask);
343 /* Calculate temporary vectorial force */
344 tx = _mm256_mul_pd(fscal,dx10);
345 ty = _mm256_mul_pd(fscal,dy10);
346 tz = _mm256_mul_pd(fscal,dz10);
348 /* Update vectorial force */
349 fix1 = _mm256_add_pd(fix1,tx);
350 fiy1 = _mm256_add_pd(fiy1,ty);
351 fiz1 = _mm256_add_pd(fiz1,tz);
353 fjx0 = _mm256_add_pd(fjx0,tx);
354 fjy0 = _mm256_add_pd(fjy0,ty);
355 fjz0 = _mm256_add_pd(fjz0,tz);
359 /**************************
360 * CALCULATE INTERACTIONS *
361 **************************/
363 if (gmx_mm256_any_lt(rsq20,rcutoff2))
366 /* Compute parameters for interactions between i and j atoms */
367 qq20 = _mm256_mul_pd(iq2,jq0);
369 /* REACTION-FIELD ELECTROSTATICS */
370 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
371 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
373 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
375 /* Update potential sum for this i atom from the interaction with this j atom. */
376 velec = _mm256_and_pd(velec,cutoff_mask);
377 velecsum = _mm256_add_pd(velecsum,velec);
381 fscal = _mm256_and_pd(fscal,cutoff_mask);
383 /* Calculate temporary vectorial force */
384 tx = _mm256_mul_pd(fscal,dx20);
385 ty = _mm256_mul_pd(fscal,dy20);
386 tz = _mm256_mul_pd(fscal,dz20);
388 /* Update vectorial force */
389 fix2 = _mm256_add_pd(fix2,tx);
390 fiy2 = _mm256_add_pd(fiy2,ty);
391 fiz2 = _mm256_add_pd(fiz2,tz);
393 fjx0 = _mm256_add_pd(fjx0,tx);
394 fjy0 = _mm256_add_pd(fjy0,ty);
395 fjz0 = _mm256_add_pd(fjz0,tz);
399 fjptrA = f+j_coord_offsetA;
400 fjptrB = f+j_coord_offsetB;
401 fjptrC = f+j_coord_offsetC;
402 fjptrD = f+j_coord_offsetD;
404 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
406 /* Inner loop uses 147 flops */
412 /* Get j neighbor index, and coordinate index */
413 jnrlistA = jjnr[jidx];
414 jnrlistB = jjnr[jidx+1];
415 jnrlistC = jjnr[jidx+2];
416 jnrlistD = jjnr[jidx+3];
417 /* Sign of each element will be negative for non-real atoms.
418 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
419 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
421 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
423 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
424 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
425 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
427 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
428 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
429 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
430 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
431 j_coord_offsetA = DIM*jnrA;
432 j_coord_offsetB = DIM*jnrB;
433 j_coord_offsetC = DIM*jnrC;
434 j_coord_offsetD = DIM*jnrD;
436 /* load j atom coordinates */
437 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
438 x+j_coord_offsetC,x+j_coord_offsetD,
441 /* Calculate displacement vector */
442 dx00 = _mm256_sub_pd(ix0,jx0);
443 dy00 = _mm256_sub_pd(iy0,jy0);
444 dz00 = _mm256_sub_pd(iz0,jz0);
445 dx10 = _mm256_sub_pd(ix1,jx0);
446 dy10 = _mm256_sub_pd(iy1,jy0);
447 dz10 = _mm256_sub_pd(iz1,jz0);
448 dx20 = _mm256_sub_pd(ix2,jx0);
449 dy20 = _mm256_sub_pd(iy2,jy0);
450 dz20 = _mm256_sub_pd(iz2,jz0);
452 /* Calculate squared distance and things based on it */
453 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
454 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
455 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
457 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
458 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
459 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
461 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
462 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
463 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
465 /* Load parameters for j particles */
466 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
467 charge+jnrC+0,charge+jnrD+0);
468 vdwjidx0A = 2*vdwtype[jnrA+0];
469 vdwjidx0B = 2*vdwtype[jnrB+0];
470 vdwjidx0C = 2*vdwtype[jnrC+0];
471 vdwjidx0D = 2*vdwtype[jnrD+0];
473 fjx0 = _mm256_setzero_pd();
474 fjy0 = _mm256_setzero_pd();
475 fjz0 = _mm256_setzero_pd();
477 /**************************
478 * CALCULATE INTERACTIONS *
479 **************************/
481 if (gmx_mm256_any_lt(rsq00,rcutoff2))
484 r00 = _mm256_mul_pd(rsq00,rinv00);
485 r00 = _mm256_andnot_pd(dummy_mask,r00);
487 /* Compute parameters for interactions between i and j atoms */
488 qq00 = _mm256_mul_pd(iq0,jq0);
489 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
490 vdwioffsetptr0+vdwjidx0B,
491 vdwioffsetptr0+vdwjidx0C,
492 vdwioffsetptr0+vdwjidx0D,
495 /* Calculate table index by multiplying r with table scale and truncate to integer */
496 rt = _mm256_mul_pd(r00,vftabscale);
497 vfitab = _mm256_cvttpd_epi32(rt);
498 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
499 vfitab = _mm_slli_epi32(vfitab,3);
501 /* REACTION-FIELD ELECTROSTATICS */
502 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
503 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
505 /* CUBIC SPLINE TABLE DISPERSION */
506 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
507 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
508 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
509 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
510 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
511 Heps = _mm256_mul_pd(vfeps,H);
512 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
513 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
514 vvdw6 = _mm256_mul_pd(c6_00,VV);
515 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
516 fvdw6 = _mm256_mul_pd(c6_00,FF);
518 /* CUBIC SPLINE TABLE REPULSION */
519 vfitab = _mm_add_epi32(vfitab,ifour);
520 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
521 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
522 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
523 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
524 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
525 Heps = _mm256_mul_pd(vfeps,H);
526 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
527 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
528 vvdw12 = _mm256_mul_pd(c12_00,VV);
529 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
530 fvdw12 = _mm256_mul_pd(c12_00,FF);
531 vvdw = _mm256_add_pd(vvdw12,vvdw6);
532 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
534 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
536 /* Update potential sum for this i atom from the interaction with this j atom. */
537 velec = _mm256_and_pd(velec,cutoff_mask);
538 velec = _mm256_andnot_pd(dummy_mask,velec);
539 velecsum = _mm256_add_pd(velecsum,velec);
540 vvdw = _mm256_and_pd(vvdw,cutoff_mask);
541 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
542 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
544 fscal = _mm256_add_pd(felec,fvdw);
546 fscal = _mm256_and_pd(fscal,cutoff_mask);
548 fscal = _mm256_andnot_pd(dummy_mask,fscal);
550 /* Calculate temporary vectorial force */
551 tx = _mm256_mul_pd(fscal,dx00);
552 ty = _mm256_mul_pd(fscal,dy00);
553 tz = _mm256_mul_pd(fscal,dz00);
555 /* Update vectorial force */
556 fix0 = _mm256_add_pd(fix0,tx);
557 fiy0 = _mm256_add_pd(fiy0,ty);
558 fiz0 = _mm256_add_pd(fiz0,tz);
560 fjx0 = _mm256_add_pd(fjx0,tx);
561 fjy0 = _mm256_add_pd(fjy0,ty);
562 fjz0 = _mm256_add_pd(fjz0,tz);
566 /**************************
567 * CALCULATE INTERACTIONS *
568 **************************/
570 if (gmx_mm256_any_lt(rsq10,rcutoff2))
573 /* Compute parameters for interactions between i and j atoms */
574 qq10 = _mm256_mul_pd(iq1,jq0);
576 /* REACTION-FIELD ELECTROSTATICS */
577 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
578 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
580 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
582 /* Update potential sum for this i atom from the interaction with this j atom. */
583 velec = _mm256_and_pd(velec,cutoff_mask);
584 velec = _mm256_andnot_pd(dummy_mask,velec);
585 velecsum = _mm256_add_pd(velecsum,velec);
589 fscal = _mm256_and_pd(fscal,cutoff_mask);
591 fscal = _mm256_andnot_pd(dummy_mask,fscal);
593 /* Calculate temporary vectorial force */
594 tx = _mm256_mul_pd(fscal,dx10);
595 ty = _mm256_mul_pd(fscal,dy10);
596 tz = _mm256_mul_pd(fscal,dz10);
598 /* Update vectorial force */
599 fix1 = _mm256_add_pd(fix1,tx);
600 fiy1 = _mm256_add_pd(fiy1,ty);
601 fiz1 = _mm256_add_pd(fiz1,tz);
603 fjx0 = _mm256_add_pd(fjx0,tx);
604 fjy0 = _mm256_add_pd(fjy0,ty);
605 fjz0 = _mm256_add_pd(fjz0,tz);
609 /**************************
610 * CALCULATE INTERACTIONS *
611 **************************/
613 if (gmx_mm256_any_lt(rsq20,rcutoff2))
616 /* Compute parameters for interactions between i and j atoms */
617 qq20 = _mm256_mul_pd(iq2,jq0);
619 /* REACTION-FIELD ELECTROSTATICS */
620 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
621 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
623 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
625 /* Update potential sum for this i atom from the interaction with this j atom. */
626 velec = _mm256_and_pd(velec,cutoff_mask);
627 velec = _mm256_andnot_pd(dummy_mask,velec);
628 velecsum = _mm256_add_pd(velecsum,velec);
632 fscal = _mm256_and_pd(fscal,cutoff_mask);
634 fscal = _mm256_andnot_pd(dummy_mask,fscal);
636 /* Calculate temporary vectorial force */
637 tx = _mm256_mul_pd(fscal,dx20);
638 ty = _mm256_mul_pd(fscal,dy20);
639 tz = _mm256_mul_pd(fscal,dz20);
641 /* Update vectorial force */
642 fix2 = _mm256_add_pd(fix2,tx);
643 fiy2 = _mm256_add_pd(fiy2,ty);
644 fiz2 = _mm256_add_pd(fiz2,tz);
646 fjx0 = _mm256_add_pd(fjx0,tx);
647 fjy0 = _mm256_add_pd(fjy0,ty);
648 fjz0 = _mm256_add_pd(fjz0,tz);
652 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
653 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
654 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
655 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
657 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
659 /* Inner loop uses 148 flops */
662 /* End of innermost loop */
664 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
665 f+i_coord_offset,fshift+i_shift_offset);
668 /* Update potential energies */
669 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
670 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
672 /* Increment number of inner iterations */
673 inneriter += j_index_end - j_index_start;
675 /* Outer loop uses 20 flops */
678 /* Increment number of outer iterations */
681 /* Update outer/inner flops */
683 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*148);
686 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_F_avx_256_double
687 * Electrostatics interaction: ReactionField
688 * VdW interaction: CubicSplineTable
689 * Geometry: Water3-Particle
690 * Calculate force/pot: Force
693 nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_F_avx_256_double
694 (t_nblist * gmx_restrict nlist,
695 rvec * gmx_restrict xx,
696 rvec * gmx_restrict ff,
697 t_forcerec * gmx_restrict fr,
698 t_mdatoms * gmx_restrict mdatoms,
699 nb_kernel_data_t * gmx_restrict kernel_data,
700 t_nrnb * gmx_restrict nrnb)
702 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
703 * just 0 for non-waters.
704 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
705 * jnr indices corresponding to data put in the four positions in the SIMD register.
707 int i_shift_offset,i_coord_offset,outeriter,inneriter;
708 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
709 int jnrA,jnrB,jnrC,jnrD;
710 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
711 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
712 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
713 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
715 real *shiftvec,*fshift,*x,*f;
716 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
718 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
719 real * vdwioffsetptr0;
720 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
721 real * vdwioffsetptr1;
722 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
723 real * vdwioffsetptr2;
724 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
725 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
726 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
727 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
728 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
729 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
730 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
733 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
736 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
737 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
739 __m128i ifour = _mm_set1_epi32(4);
740 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
742 __m256d dummy_mask,cutoff_mask;
743 __m128 tmpmask0,tmpmask1;
744 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
745 __m256d one = _mm256_set1_pd(1.0);
746 __m256d two = _mm256_set1_pd(2.0);
752 jindex = nlist->jindex;
754 shiftidx = nlist->shift;
756 shiftvec = fr->shift_vec[0];
757 fshift = fr->fshift[0];
758 facel = _mm256_set1_pd(fr->epsfac);
759 charge = mdatoms->chargeA;
760 krf = _mm256_set1_pd(fr->ic->k_rf);
761 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
762 crf = _mm256_set1_pd(fr->ic->c_rf);
763 nvdwtype = fr->ntype;
765 vdwtype = mdatoms->typeA;
767 vftab = kernel_data->table_vdw->data;
768 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
770 /* Setup water-specific parameters */
771 inr = nlist->iinr[0];
772 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
773 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
774 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
775 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
777 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
778 rcutoff_scalar = fr->rcoulomb;
779 rcutoff = _mm256_set1_pd(rcutoff_scalar);
780 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
782 /* Avoid stupid compiler warnings */
783 jnrA = jnrB = jnrC = jnrD = 0;
792 for(iidx=0;iidx<4*DIM;iidx++)
797 /* Start outer loop over neighborlists */
798 for(iidx=0; iidx<nri; iidx++)
800 /* Load shift vector for this list */
801 i_shift_offset = DIM*shiftidx[iidx];
803 /* Load limits for loop over neighbors */
804 j_index_start = jindex[iidx];
805 j_index_end = jindex[iidx+1];
807 /* Get outer coordinate index */
809 i_coord_offset = DIM*inr;
811 /* Load i particle coords and add shift vector */
812 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
813 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
815 fix0 = _mm256_setzero_pd();
816 fiy0 = _mm256_setzero_pd();
817 fiz0 = _mm256_setzero_pd();
818 fix1 = _mm256_setzero_pd();
819 fiy1 = _mm256_setzero_pd();
820 fiz1 = _mm256_setzero_pd();
821 fix2 = _mm256_setzero_pd();
822 fiy2 = _mm256_setzero_pd();
823 fiz2 = _mm256_setzero_pd();
825 /* Start inner kernel loop */
826 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
829 /* Get j neighbor index, and coordinate index */
834 j_coord_offsetA = DIM*jnrA;
835 j_coord_offsetB = DIM*jnrB;
836 j_coord_offsetC = DIM*jnrC;
837 j_coord_offsetD = DIM*jnrD;
839 /* load j atom coordinates */
840 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
841 x+j_coord_offsetC,x+j_coord_offsetD,
844 /* Calculate displacement vector */
845 dx00 = _mm256_sub_pd(ix0,jx0);
846 dy00 = _mm256_sub_pd(iy0,jy0);
847 dz00 = _mm256_sub_pd(iz0,jz0);
848 dx10 = _mm256_sub_pd(ix1,jx0);
849 dy10 = _mm256_sub_pd(iy1,jy0);
850 dz10 = _mm256_sub_pd(iz1,jz0);
851 dx20 = _mm256_sub_pd(ix2,jx0);
852 dy20 = _mm256_sub_pd(iy2,jy0);
853 dz20 = _mm256_sub_pd(iz2,jz0);
855 /* Calculate squared distance and things based on it */
856 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
857 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
858 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
860 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
861 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
862 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
864 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
865 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
866 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
868 /* Load parameters for j particles */
869 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
870 charge+jnrC+0,charge+jnrD+0);
871 vdwjidx0A = 2*vdwtype[jnrA+0];
872 vdwjidx0B = 2*vdwtype[jnrB+0];
873 vdwjidx0C = 2*vdwtype[jnrC+0];
874 vdwjidx0D = 2*vdwtype[jnrD+0];
876 fjx0 = _mm256_setzero_pd();
877 fjy0 = _mm256_setzero_pd();
878 fjz0 = _mm256_setzero_pd();
880 /**************************
881 * CALCULATE INTERACTIONS *
882 **************************/
884 if (gmx_mm256_any_lt(rsq00,rcutoff2))
887 r00 = _mm256_mul_pd(rsq00,rinv00);
889 /* Compute parameters for interactions between i and j atoms */
890 qq00 = _mm256_mul_pd(iq0,jq0);
891 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
892 vdwioffsetptr0+vdwjidx0B,
893 vdwioffsetptr0+vdwjidx0C,
894 vdwioffsetptr0+vdwjidx0D,
897 /* Calculate table index by multiplying r with table scale and truncate to integer */
898 rt = _mm256_mul_pd(r00,vftabscale);
899 vfitab = _mm256_cvttpd_epi32(rt);
900 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
901 vfitab = _mm_slli_epi32(vfitab,3);
903 /* REACTION-FIELD ELECTROSTATICS */
904 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
906 /* CUBIC SPLINE TABLE DISPERSION */
907 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
908 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
909 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
910 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
911 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
912 Heps = _mm256_mul_pd(vfeps,H);
913 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
914 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
915 fvdw6 = _mm256_mul_pd(c6_00,FF);
917 /* CUBIC SPLINE TABLE REPULSION */
918 vfitab = _mm_add_epi32(vfitab,ifour);
919 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
920 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
921 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
922 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
923 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
924 Heps = _mm256_mul_pd(vfeps,H);
925 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
926 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
927 fvdw12 = _mm256_mul_pd(c12_00,FF);
928 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
930 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
932 fscal = _mm256_add_pd(felec,fvdw);
934 fscal = _mm256_and_pd(fscal,cutoff_mask);
936 /* Calculate temporary vectorial force */
937 tx = _mm256_mul_pd(fscal,dx00);
938 ty = _mm256_mul_pd(fscal,dy00);
939 tz = _mm256_mul_pd(fscal,dz00);
941 /* Update vectorial force */
942 fix0 = _mm256_add_pd(fix0,tx);
943 fiy0 = _mm256_add_pd(fiy0,ty);
944 fiz0 = _mm256_add_pd(fiz0,tz);
946 fjx0 = _mm256_add_pd(fjx0,tx);
947 fjy0 = _mm256_add_pd(fjy0,ty);
948 fjz0 = _mm256_add_pd(fjz0,tz);
952 /**************************
953 * CALCULATE INTERACTIONS *
954 **************************/
956 if (gmx_mm256_any_lt(rsq10,rcutoff2))
959 /* Compute parameters for interactions between i and j atoms */
960 qq10 = _mm256_mul_pd(iq1,jq0);
962 /* REACTION-FIELD ELECTROSTATICS */
963 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
965 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
969 fscal = _mm256_and_pd(fscal,cutoff_mask);
971 /* Calculate temporary vectorial force */
972 tx = _mm256_mul_pd(fscal,dx10);
973 ty = _mm256_mul_pd(fscal,dy10);
974 tz = _mm256_mul_pd(fscal,dz10);
976 /* Update vectorial force */
977 fix1 = _mm256_add_pd(fix1,tx);
978 fiy1 = _mm256_add_pd(fiy1,ty);
979 fiz1 = _mm256_add_pd(fiz1,tz);
981 fjx0 = _mm256_add_pd(fjx0,tx);
982 fjy0 = _mm256_add_pd(fjy0,ty);
983 fjz0 = _mm256_add_pd(fjz0,tz);
987 /**************************
988 * CALCULATE INTERACTIONS *
989 **************************/
991 if (gmx_mm256_any_lt(rsq20,rcutoff2))
994 /* Compute parameters for interactions between i and j atoms */
995 qq20 = _mm256_mul_pd(iq2,jq0);
997 /* REACTION-FIELD ELECTROSTATICS */
998 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
1000 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
1004 fscal = _mm256_and_pd(fscal,cutoff_mask);
1006 /* Calculate temporary vectorial force */
1007 tx = _mm256_mul_pd(fscal,dx20);
1008 ty = _mm256_mul_pd(fscal,dy20);
1009 tz = _mm256_mul_pd(fscal,dz20);
1011 /* Update vectorial force */
1012 fix2 = _mm256_add_pd(fix2,tx);
1013 fiy2 = _mm256_add_pd(fiy2,ty);
1014 fiz2 = _mm256_add_pd(fiz2,tz);
1016 fjx0 = _mm256_add_pd(fjx0,tx);
1017 fjy0 = _mm256_add_pd(fjy0,ty);
1018 fjz0 = _mm256_add_pd(fjz0,tz);
1022 fjptrA = f+j_coord_offsetA;
1023 fjptrB = f+j_coord_offsetB;
1024 fjptrC = f+j_coord_offsetC;
1025 fjptrD = f+j_coord_offsetD;
1027 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1029 /* Inner loop uses 120 flops */
1032 if(jidx<j_index_end)
1035 /* Get j neighbor index, and coordinate index */
1036 jnrlistA = jjnr[jidx];
1037 jnrlistB = jjnr[jidx+1];
1038 jnrlistC = jjnr[jidx+2];
1039 jnrlistD = jjnr[jidx+3];
1040 /* Sign of each element will be negative for non-real atoms.
1041 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1042 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1044 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1046 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1047 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1048 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1050 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1051 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1052 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1053 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1054 j_coord_offsetA = DIM*jnrA;
1055 j_coord_offsetB = DIM*jnrB;
1056 j_coord_offsetC = DIM*jnrC;
1057 j_coord_offsetD = DIM*jnrD;
1059 /* load j atom coordinates */
1060 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1061 x+j_coord_offsetC,x+j_coord_offsetD,
1064 /* Calculate displacement vector */
1065 dx00 = _mm256_sub_pd(ix0,jx0);
1066 dy00 = _mm256_sub_pd(iy0,jy0);
1067 dz00 = _mm256_sub_pd(iz0,jz0);
1068 dx10 = _mm256_sub_pd(ix1,jx0);
1069 dy10 = _mm256_sub_pd(iy1,jy0);
1070 dz10 = _mm256_sub_pd(iz1,jz0);
1071 dx20 = _mm256_sub_pd(ix2,jx0);
1072 dy20 = _mm256_sub_pd(iy2,jy0);
1073 dz20 = _mm256_sub_pd(iz2,jz0);
1075 /* Calculate squared distance and things based on it */
1076 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1077 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1078 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1080 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1081 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1082 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1084 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
1085 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
1086 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
1088 /* Load parameters for j particles */
1089 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
1090 charge+jnrC+0,charge+jnrD+0);
1091 vdwjidx0A = 2*vdwtype[jnrA+0];
1092 vdwjidx0B = 2*vdwtype[jnrB+0];
1093 vdwjidx0C = 2*vdwtype[jnrC+0];
1094 vdwjidx0D = 2*vdwtype[jnrD+0];
1096 fjx0 = _mm256_setzero_pd();
1097 fjy0 = _mm256_setzero_pd();
1098 fjz0 = _mm256_setzero_pd();
1100 /**************************
1101 * CALCULATE INTERACTIONS *
1102 **************************/
1104 if (gmx_mm256_any_lt(rsq00,rcutoff2))
1107 r00 = _mm256_mul_pd(rsq00,rinv00);
1108 r00 = _mm256_andnot_pd(dummy_mask,r00);
1110 /* Compute parameters for interactions between i and j atoms */
1111 qq00 = _mm256_mul_pd(iq0,jq0);
1112 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
1113 vdwioffsetptr0+vdwjidx0B,
1114 vdwioffsetptr0+vdwjidx0C,
1115 vdwioffsetptr0+vdwjidx0D,
1118 /* Calculate table index by multiplying r with table scale and truncate to integer */
1119 rt = _mm256_mul_pd(r00,vftabscale);
1120 vfitab = _mm256_cvttpd_epi32(rt);
1121 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1122 vfitab = _mm_slli_epi32(vfitab,3);
1124 /* REACTION-FIELD ELECTROSTATICS */
1125 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
1127 /* CUBIC SPLINE TABLE DISPERSION */
1128 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1129 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1130 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1131 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1132 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1133 Heps = _mm256_mul_pd(vfeps,H);
1134 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1135 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1136 fvdw6 = _mm256_mul_pd(c6_00,FF);
1138 /* CUBIC SPLINE TABLE REPULSION */
1139 vfitab = _mm_add_epi32(vfitab,ifour);
1140 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1141 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1142 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1143 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1144 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1145 Heps = _mm256_mul_pd(vfeps,H);
1146 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1147 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1148 fvdw12 = _mm256_mul_pd(c12_00,FF);
1149 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
1151 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
1153 fscal = _mm256_add_pd(felec,fvdw);
1155 fscal = _mm256_and_pd(fscal,cutoff_mask);
1157 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1159 /* Calculate temporary vectorial force */
1160 tx = _mm256_mul_pd(fscal,dx00);
1161 ty = _mm256_mul_pd(fscal,dy00);
1162 tz = _mm256_mul_pd(fscal,dz00);
1164 /* Update vectorial force */
1165 fix0 = _mm256_add_pd(fix0,tx);
1166 fiy0 = _mm256_add_pd(fiy0,ty);
1167 fiz0 = _mm256_add_pd(fiz0,tz);
1169 fjx0 = _mm256_add_pd(fjx0,tx);
1170 fjy0 = _mm256_add_pd(fjy0,ty);
1171 fjz0 = _mm256_add_pd(fjz0,tz);
1175 /**************************
1176 * CALCULATE INTERACTIONS *
1177 **************************/
1179 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1182 /* Compute parameters for interactions between i and j atoms */
1183 qq10 = _mm256_mul_pd(iq1,jq0);
1185 /* REACTION-FIELD ELECTROSTATICS */
1186 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
1188 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
1192 fscal = _mm256_and_pd(fscal,cutoff_mask);
1194 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1196 /* Calculate temporary vectorial force */
1197 tx = _mm256_mul_pd(fscal,dx10);
1198 ty = _mm256_mul_pd(fscal,dy10);
1199 tz = _mm256_mul_pd(fscal,dz10);
1201 /* Update vectorial force */
1202 fix1 = _mm256_add_pd(fix1,tx);
1203 fiy1 = _mm256_add_pd(fiy1,ty);
1204 fiz1 = _mm256_add_pd(fiz1,tz);
1206 fjx0 = _mm256_add_pd(fjx0,tx);
1207 fjy0 = _mm256_add_pd(fjy0,ty);
1208 fjz0 = _mm256_add_pd(fjz0,tz);
1212 /**************************
1213 * CALCULATE INTERACTIONS *
1214 **************************/
1216 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1219 /* Compute parameters for interactions between i and j atoms */
1220 qq20 = _mm256_mul_pd(iq2,jq0);
1222 /* REACTION-FIELD ELECTROSTATICS */
1223 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
1225 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
1229 fscal = _mm256_and_pd(fscal,cutoff_mask);
1231 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1233 /* Calculate temporary vectorial force */
1234 tx = _mm256_mul_pd(fscal,dx20);
1235 ty = _mm256_mul_pd(fscal,dy20);
1236 tz = _mm256_mul_pd(fscal,dz20);
1238 /* Update vectorial force */
1239 fix2 = _mm256_add_pd(fix2,tx);
1240 fiy2 = _mm256_add_pd(fiy2,ty);
1241 fiz2 = _mm256_add_pd(fiz2,tz);
1243 fjx0 = _mm256_add_pd(fjx0,tx);
1244 fjy0 = _mm256_add_pd(fjy0,ty);
1245 fjz0 = _mm256_add_pd(fjz0,tz);
1249 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1250 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1251 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1252 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1254 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1256 /* Inner loop uses 121 flops */
1259 /* End of innermost loop */
1261 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1262 f+i_coord_offset,fshift+i_shift_offset);
1264 /* Increment number of inner iterations */
1265 inneriter += j_index_end - j_index_start;
1267 /* Outer loop uses 18 flops */
1270 /* Increment number of outer iterations */
1273 /* Update outer/inner flops */
1275 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*121);