2 * Note: this file was generated by the Gromacs avx_256_double kernel generator.
4 * This source code is part of
8 * Copyright (c) 2001-2012, The GROMACS Development Team
10 * Gromacs is a library for molecular simulation and trajectory analysis,
11 * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
12 * a full list of developers and information, check out http://www.gromacs.org
14 * This program is free software; you can redistribute it and/or modify it under
15 * the terms of the GNU Lesser General Public License as published by the Free
16 * Software Foundation; either version 2 of the License, or (at your option) any
19 * To help fund GROMACS development, we humbly ask that you cite
20 * the papers people have written on it - you can find them on the website.
28 #include "../nb_kernel.h"
29 #include "types/simple.h"
33 #include "gmx_math_x86_avx_256_double.h"
34 #include "kernelutil_x86_avx_256_double.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_VF_avx_256_double
38 * Electrostatics interaction: Coulomb
39 * VdW interaction: CubicSplineTable
40 * Geometry: Water3-Water3
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_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 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
79 __m256d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
80 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
81 __m256d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
82 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
83 __m256d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
84 __m256d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
85 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
86 __m256d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
87 __m256d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
88 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
89 __m256d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
90 __m256d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
91 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
94 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
97 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
98 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
100 __m128i ifour = _mm_set1_epi32(4);
101 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
103 __m256d dummy_mask,cutoff_mask;
104 __m128 tmpmask0,tmpmask1;
105 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
106 __m256d one = _mm256_set1_pd(1.0);
107 __m256d two = _mm256_set1_pd(2.0);
113 jindex = nlist->jindex;
115 shiftidx = nlist->shift;
117 shiftvec = fr->shift_vec[0];
118 fshift = fr->fshift[0];
119 facel = _mm256_set1_pd(fr->epsfac);
120 charge = mdatoms->chargeA;
121 nvdwtype = fr->ntype;
123 vdwtype = mdatoms->typeA;
125 vftab = kernel_data->table_vdw->data;
126 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
128 /* Setup water-specific parameters */
129 inr = nlist->iinr[0];
130 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
131 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
132 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
133 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
135 jq0 = _mm256_set1_pd(charge[inr+0]);
136 jq1 = _mm256_set1_pd(charge[inr+1]);
137 jq2 = _mm256_set1_pd(charge[inr+2]);
138 vdwjidx0A = 2*vdwtype[inr+0];
139 qq00 = _mm256_mul_pd(iq0,jq0);
140 c6_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
141 c12_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
142 qq01 = _mm256_mul_pd(iq0,jq1);
143 qq02 = _mm256_mul_pd(iq0,jq2);
144 qq10 = _mm256_mul_pd(iq1,jq0);
145 qq11 = _mm256_mul_pd(iq1,jq1);
146 qq12 = _mm256_mul_pd(iq1,jq2);
147 qq20 = _mm256_mul_pd(iq2,jq0);
148 qq21 = _mm256_mul_pd(iq2,jq1);
149 qq22 = _mm256_mul_pd(iq2,jq2);
151 /* Avoid stupid compiler warnings */
152 jnrA = jnrB = jnrC = jnrD = 0;
161 for(iidx=0;iidx<4*DIM;iidx++)
166 /* Start outer loop over neighborlists */
167 for(iidx=0; iidx<nri; iidx++)
169 /* Load shift vector for this list */
170 i_shift_offset = DIM*shiftidx[iidx];
172 /* Load limits for loop over neighbors */
173 j_index_start = jindex[iidx];
174 j_index_end = jindex[iidx+1];
176 /* Get outer coordinate index */
178 i_coord_offset = DIM*inr;
180 /* Load i particle coords and add shift vector */
181 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
182 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
184 fix0 = _mm256_setzero_pd();
185 fiy0 = _mm256_setzero_pd();
186 fiz0 = _mm256_setzero_pd();
187 fix1 = _mm256_setzero_pd();
188 fiy1 = _mm256_setzero_pd();
189 fiz1 = _mm256_setzero_pd();
190 fix2 = _mm256_setzero_pd();
191 fiy2 = _mm256_setzero_pd();
192 fiz2 = _mm256_setzero_pd();
194 /* Reset potential sums */
195 velecsum = _mm256_setzero_pd();
196 vvdwsum = _mm256_setzero_pd();
198 /* Start inner kernel loop */
199 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
202 /* Get j neighbor index, and coordinate index */
207 j_coord_offsetA = DIM*jnrA;
208 j_coord_offsetB = DIM*jnrB;
209 j_coord_offsetC = DIM*jnrC;
210 j_coord_offsetD = DIM*jnrD;
212 /* load j atom coordinates */
213 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
214 x+j_coord_offsetC,x+j_coord_offsetD,
215 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
217 /* Calculate displacement vector */
218 dx00 = _mm256_sub_pd(ix0,jx0);
219 dy00 = _mm256_sub_pd(iy0,jy0);
220 dz00 = _mm256_sub_pd(iz0,jz0);
221 dx01 = _mm256_sub_pd(ix0,jx1);
222 dy01 = _mm256_sub_pd(iy0,jy1);
223 dz01 = _mm256_sub_pd(iz0,jz1);
224 dx02 = _mm256_sub_pd(ix0,jx2);
225 dy02 = _mm256_sub_pd(iy0,jy2);
226 dz02 = _mm256_sub_pd(iz0,jz2);
227 dx10 = _mm256_sub_pd(ix1,jx0);
228 dy10 = _mm256_sub_pd(iy1,jy0);
229 dz10 = _mm256_sub_pd(iz1,jz0);
230 dx11 = _mm256_sub_pd(ix1,jx1);
231 dy11 = _mm256_sub_pd(iy1,jy1);
232 dz11 = _mm256_sub_pd(iz1,jz1);
233 dx12 = _mm256_sub_pd(ix1,jx2);
234 dy12 = _mm256_sub_pd(iy1,jy2);
235 dz12 = _mm256_sub_pd(iz1,jz2);
236 dx20 = _mm256_sub_pd(ix2,jx0);
237 dy20 = _mm256_sub_pd(iy2,jy0);
238 dz20 = _mm256_sub_pd(iz2,jz0);
239 dx21 = _mm256_sub_pd(ix2,jx1);
240 dy21 = _mm256_sub_pd(iy2,jy1);
241 dz21 = _mm256_sub_pd(iz2,jz1);
242 dx22 = _mm256_sub_pd(ix2,jx2);
243 dy22 = _mm256_sub_pd(iy2,jy2);
244 dz22 = _mm256_sub_pd(iz2,jz2);
246 /* Calculate squared distance and things based on it */
247 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
248 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
249 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
250 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
251 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
252 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
253 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
254 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
255 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
257 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
258 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
259 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
260 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
261 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
262 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
263 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
264 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
265 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
267 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
268 rinvsq01 = _mm256_mul_pd(rinv01,rinv01);
269 rinvsq02 = _mm256_mul_pd(rinv02,rinv02);
270 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
271 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
272 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
273 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
274 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
275 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
277 fjx0 = _mm256_setzero_pd();
278 fjy0 = _mm256_setzero_pd();
279 fjz0 = _mm256_setzero_pd();
280 fjx1 = _mm256_setzero_pd();
281 fjy1 = _mm256_setzero_pd();
282 fjz1 = _mm256_setzero_pd();
283 fjx2 = _mm256_setzero_pd();
284 fjy2 = _mm256_setzero_pd();
285 fjz2 = _mm256_setzero_pd();
287 /**************************
288 * CALCULATE INTERACTIONS *
289 **************************/
291 r00 = _mm256_mul_pd(rsq00,rinv00);
293 /* Calculate table index by multiplying r with table scale and truncate to integer */
294 rt = _mm256_mul_pd(r00,vftabscale);
295 vfitab = _mm256_cvttpd_epi32(rt);
296 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
297 vfitab = _mm_slli_epi32(vfitab,3);
299 /* COULOMB ELECTROSTATICS */
300 velec = _mm256_mul_pd(qq00,rinv00);
301 felec = _mm256_mul_pd(velec,rinvsq00);
303 /* CUBIC SPLINE TABLE DISPERSION */
304 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
305 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
306 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
307 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
308 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
309 Heps = _mm256_mul_pd(vfeps,H);
310 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
311 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
312 vvdw6 = _mm256_mul_pd(c6_00,VV);
313 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
314 fvdw6 = _mm256_mul_pd(c6_00,FF);
316 /* CUBIC SPLINE TABLE REPULSION */
317 vfitab = _mm_add_epi32(vfitab,ifour);
318 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
319 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
320 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
321 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
322 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
323 Heps = _mm256_mul_pd(vfeps,H);
324 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
325 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
326 vvdw12 = _mm256_mul_pd(c12_00,VV);
327 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
328 fvdw12 = _mm256_mul_pd(c12_00,FF);
329 vvdw = _mm256_add_pd(vvdw12,vvdw6);
330 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
332 /* Update potential sum for this i atom from the interaction with this j atom. */
333 velecsum = _mm256_add_pd(velecsum,velec);
334 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
336 fscal = _mm256_add_pd(felec,fvdw);
338 /* Calculate temporary vectorial force */
339 tx = _mm256_mul_pd(fscal,dx00);
340 ty = _mm256_mul_pd(fscal,dy00);
341 tz = _mm256_mul_pd(fscal,dz00);
343 /* Update vectorial force */
344 fix0 = _mm256_add_pd(fix0,tx);
345 fiy0 = _mm256_add_pd(fiy0,ty);
346 fiz0 = _mm256_add_pd(fiz0,tz);
348 fjx0 = _mm256_add_pd(fjx0,tx);
349 fjy0 = _mm256_add_pd(fjy0,ty);
350 fjz0 = _mm256_add_pd(fjz0,tz);
352 /**************************
353 * CALCULATE INTERACTIONS *
354 **************************/
356 /* COULOMB ELECTROSTATICS */
357 velec = _mm256_mul_pd(qq01,rinv01);
358 felec = _mm256_mul_pd(velec,rinvsq01);
360 /* Update potential sum for this i atom from the interaction with this j atom. */
361 velecsum = _mm256_add_pd(velecsum,velec);
365 /* Calculate temporary vectorial force */
366 tx = _mm256_mul_pd(fscal,dx01);
367 ty = _mm256_mul_pd(fscal,dy01);
368 tz = _mm256_mul_pd(fscal,dz01);
370 /* Update vectorial force */
371 fix0 = _mm256_add_pd(fix0,tx);
372 fiy0 = _mm256_add_pd(fiy0,ty);
373 fiz0 = _mm256_add_pd(fiz0,tz);
375 fjx1 = _mm256_add_pd(fjx1,tx);
376 fjy1 = _mm256_add_pd(fjy1,ty);
377 fjz1 = _mm256_add_pd(fjz1,tz);
379 /**************************
380 * CALCULATE INTERACTIONS *
381 **************************/
383 /* COULOMB ELECTROSTATICS */
384 velec = _mm256_mul_pd(qq02,rinv02);
385 felec = _mm256_mul_pd(velec,rinvsq02);
387 /* Update potential sum for this i atom from the interaction with this j atom. */
388 velecsum = _mm256_add_pd(velecsum,velec);
392 /* Calculate temporary vectorial force */
393 tx = _mm256_mul_pd(fscal,dx02);
394 ty = _mm256_mul_pd(fscal,dy02);
395 tz = _mm256_mul_pd(fscal,dz02);
397 /* Update vectorial force */
398 fix0 = _mm256_add_pd(fix0,tx);
399 fiy0 = _mm256_add_pd(fiy0,ty);
400 fiz0 = _mm256_add_pd(fiz0,tz);
402 fjx2 = _mm256_add_pd(fjx2,tx);
403 fjy2 = _mm256_add_pd(fjy2,ty);
404 fjz2 = _mm256_add_pd(fjz2,tz);
406 /**************************
407 * CALCULATE INTERACTIONS *
408 **************************/
410 /* COULOMB ELECTROSTATICS */
411 velec = _mm256_mul_pd(qq10,rinv10);
412 felec = _mm256_mul_pd(velec,rinvsq10);
414 /* Update potential sum for this i atom from the interaction with this j atom. */
415 velecsum = _mm256_add_pd(velecsum,velec);
419 /* Calculate temporary vectorial force */
420 tx = _mm256_mul_pd(fscal,dx10);
421 ty = _mm256_mul_pd(fscal,dy10);
422 tz = _mm256_mul_pd(fscal,dz10);
424 /* Update vectorial force */
425 fix1 = _mm256_add_pd(fix1,tx);
426 fiy1 = _mm256_add_pd(fiy1,ty);
427 fiz1 = _mm256_add_pd(fiz1,tz);
429 fjx0 = _mm256_add_pd(fjx0,tx);
430 fjy0 = _mm256_add_pd(fjy0,ty);
431 fjz0 = _mm256_add_pd(fjz0,tz);
433 /**************************
434 * CALCULATE INTERACTIONS *
435 **************************/
437 /* COULOMB ELECTROSTATICS */
438 velec = _mm256_mul_pd(qq11,rinv11);
439 felec = _mm256_mul_pd(velec,rinvsq11);
441 /* Update potential sum for this i atom from the interaction with this j atom. */
442 velecsum = _mm256_add_pd(velecsum,velec);
446 /* Calculate temporary vectorial force */
447 tx = _mm256_mul_pd(fscal,dx11);
448 ty = _mm256_mul_pd(fscal,dy11);
449 tz = _mm256_mul_pd(fscal,dz11);
451 /* Update vectorial force */
452 fix1 = _mm256_add_pd(fix1,tx);
453 fiy1 = _mm256_add_pd(fiy1,ty);
454 fiz1 = _mm256_add_pd(fiz1,tz);
456 fjx1 = _mm256_add_pd(fjx1,tx);
457 fjy1 = _mm256_add_pd(fjy1,ty);
458 fjz1 = _mm256_add_pd(fjz1,tz);
460 /**************************
461 * CALCULATE INTERACTIONS *
462 **************************/
464 /* COULOMB ELECTROSTATICS */
465 velec = _mm256_mul_pd(qq12,rinv12);
466 felec = _mm256_mul_pd(velec,rinvsq12);
468 /* Update potential sum for this i atom from the interaction with this j atom. */
469 velecsum = _mm256_add_pd(velecsum,velec);
473 /* Calculate temporary vectorial force */
474 tx = _mm256_mul_pd(fscal,dx12);
475 ty = _mm256_mul_pd(fscal,dy12);
476 tz = _mm256_mul_pd(fscal,dz12);
478 /* Update vectorial force */
479 fix1 = _mm256_add_pd(fix1,tx);
480 fiy1 = _mm256_add_pd(fiy1,ty);
481 fiz1 = _mm256_add_pd(fiz1,tz);
483 fjx2 = _mm256_add_pd(fjx2,tx);
484 fjy2 = _mm256_add_pd(fjy2,ty);
485 fjz2 = _mm256_add_pd(fjz2,tz);
487 /**************************
488 * CALCULATE INTERACTIONS *
489 **************************/
491 /* COULOMB ELECTROSTATICS */
492 velec = _mm256_mul_pd(qq20,rinv20);
493 felec = _mm256_mul_pd(velec,rinvsq20);
495 /* Update potential sum for this i atom from the interaction with this j atom. */
496 velecsum = _mm256_add_pd(velecsum,velec);
500 /* Calculate temporary vectorial force */
501 tx = _mm256_mul_pd(fscal,dx20);
502 ty = _mm256_mul_pd(fscal,dy20);
503 tz = _mm256_mul_pd(fscal,dz20);
505 /* Update vectorial force */
506 fix2 = _mm256_add_pd(fix2,tx);
507 fiy2 = _mm256_add_pd(fiy2,ty);
508 fiz2 = _mm256_add_pd(fiz2,tz);
510 fjx0 = _mm256_add_pd(fjx0,tx);
511 fjy0 = _mm256_add_pd(fjy0,ty);
512 fjz0 = _mm256_add_pd(fjz0,tz);
514 /**************************
515 * CALCULATE INTERACTIONS *
516 **************************/
518 /* COULOMB ELECTROSTATICS */
519 velec = _mm256_mul_pd(qq21,rinv21);
520 felec = _mm256_mul_pd(velec,rinvsq21);
522 /* Update potential sum for this i atom from the interaction with this j atom. */
523 velecsum = _mm256_add_pd(velecsum,velec);
527 /* Calculate temporary vectorial force */
528 tx = _mm256_mul_pd(fscal,dx21);
529 ty = _mm256_mul_pd(fscal,dy21);
530 tz = _mm256_mul_pd(fscal,dz21);
532 /* Update vectorial force */
533 fix2 = _mm256_add_pd(fix2,tx);
534 fiy2 = _mm256_add_pd(fiy2,ty);
535 fiz2 = _mm256_add_pd(fiz2,tz);
537 fjx1 = _mm256_add_pd(fjx1,tx);
538 fjy1 = _mm256_add_pd(fjy1,ty);
539 fjz1 = _mm256_add_pd(fjz1,tz);
541 /**************************
542 * CALCULATE INTERACTIONS *
543 **************************/
545 /* COULOMB ELECTROSTATICS */
546 velec = _mm256_mul_pd(qq22,rinv22);
547 felec = _mm256_mul_pd(velec,rinvsq22);
549 /* Update potential sum for this i atom from the interaction with this j atom. */
550 velecsum = _mm256_add_pd(velecsum,velec);
554 /* Calculate temporary vectorial force */
555 tx = _mm256_mul_pd(fscal,dx22);
556 ty = _mm256_mul_pd(fscal,dy22);
557 tz = _mm256_mul_pd(fscal,dz22);
559 /* Update vectorial force */
560 fix2 = _mm256_add_pd(fix2,tx);
561 fiy2 = _mm256_add_pd(fiy2,ty);
562 fiz2 = _mm256_add_pd(fiz2,tz);
564 fjx2 = _mm256_add_pd(fjx2,tx);
565 fjy2 = _mm256_add_pd(fjy2,ty);
566 fjz2 = _mm256_add_pd(fjz2,tz);
568 fjptrA = f+j_coord_offsetA;
569 fjptrB = f+j_coord_offsetB;
570 fjptrC = f+j_coord_offsetC;
571 fjptrD = f+j_coord_offsetD;
573 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
574 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
576 /* Inner loop uses 278 flops */
582 /* Get j neighbor index, and coordinate index */
583 jnrlistA = jjnr[jidx];
584 jnrlistB = jjnr[jidx+1];
585 jnrlistC = jjnr[jidx+2];
586 jnrlistD = jjnr[jidx+3];
587 /* Sign of each element will be negative for non-real atoms.
588 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
589 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
591 tmpmask0 = gmx_mm_castsi128_pd(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
593 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
594 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
595 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
597 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
598 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
599 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
600 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
601 j_coord_offsetA = DIM*jnrA;
602 j_coord_offsetB = DIM*jnrB;
603 j_coord_offsetC = DIM*jnrC;
604 j_coord_offsetD = DIM*jnrD;
606 /* load j atom coordinates */
607 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
608 x+j_coord_offsetC,x+j_coord_offsetD,
609 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
611 /* Calculate displacement vector */
612 dx00 = _mm256_sub_pd(ix0,jx0);
613 dy00 = _mm256_sub_pd(iy0,jy0);
614 dz00 = _mm256_sub_pd(iz0,jz0);
615 dx01 = _mm256_sub_pd(ix0,jx1);
616 dy01 = _mm256_sub_pd(iy0,jy1);
617 dz01 = _mm256_sub_pd(iz0,jz1);
618 dx02 = _mm256_sub_pd(ix0,jx2);
619 dy02 = _mm256_sub_pd(iy0,jy2);
620 dz02 = _mm256_sub_pd(iz0,jz2);
621 dx10 = _mm256_sub_pd(ix1,jx0);
622 dy10 = _mm256_sub_pd(iy1,jy0);
623 dz10 = _mm256_sub_pd(iz1,jz0);
624 dx11 = _mm256_sub_pd(ix1,jx1);
625 dy11 = _mm256_sub_pd(iy1,jy1);
626 dz11 = _mm256_sub_pd(iz1,jz1);
627 dx12 = _mm256_sub_pd(ix1,jx2);
628 dy12 = _mm256_sub_pd(iy1,jy2);
629 dz12 = _mm256_sub_pd(iz1,jz2);
630 dx20 = _mm256_sub_pd(ix2,jx0);
631 dy20 = _mm256_sub_pd(iy2,jy0);
632 dz20 = _mm256_sub_pd(iz2,jz0);
633 dx21 = _mm256_sub_pd(ix2,jx1);
634 dy21 = _mm256_sub_pd(iy2,jy1);
635 dz21 = _mm256_sub_pd(iz2,jz1);
636 dx22 = _mm256_sub_pd(ix2,jx2);
637 dy22 = _mm256_sub_pd(iy2,jy2);
638 dz22 = _mm256_sub_pd(iz2,jz2);
640 /* Calculate squared distance and things based on it */
641 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
642 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
643 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
644 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
645 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
646 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
647 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
648 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
649 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
651 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
652 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
653 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
654 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
655 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
656 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
657 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
658 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
659 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
661 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
662 rinvsq01 = _mm256_mul_pd(rinv01,rinv01);
663 rinvsq02 = _mm256_mul_pd(rinv02,rinv02);
664 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
665 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
666 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
667 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
668 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
669 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
671 fjx0 = _mm256_setzero_pd();
672 fjy0 = _mm256_setzero_pd();
673 fjz0 = _mm256_setzero_pd();
674 fjx1 = _mm256_setzero_pd();
675 fjy1 = _mm256_setzero_pd();
676 fjz1 = _mm256_setzero_pd();
677 fjx2 = _mm256_setzero_pd();
678 fjy2 = _mm256_setzero_pd();
679 fjz2 = _mm256_setzero_pd();
681 /**************************
682 * CALCULATE INTERACTIONS *
683 **************************/
685 r00 = _mm256_mul_pd(rsq00,rinv00);
686 r00 = _mm256_andnot_pd(dummy_mask,r00);
688 /* Calculate table index by multiplying r with table scale and truncate to integer */
689 rt = _mm256_mul_pd(r00,vftabscale);
690 vfitab = _mm256_cvttpd_epi32(rt);
691 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
692 vfitab = _mm_slli_epi32(vfitab,3);
694 /* COULOMB ELECTROSTATICS */
695 velec = _mm256_mul_pd(qq00,rinv00);
696 felec = _mm256_mul_pd(velec,rinvsq00);
698 /* CUBIC SPLINE TABLE DISPERSION */
699 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
700 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
701 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
702 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
703 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
704 Heps = _mm256_mul_pd(vfeps,H);
705 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
706 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
707 vvdw6 = _mm256_mul_pd(c6_00,VV);
708 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
709 fvdw6 = _mm256_mul_pd(c6_00,FF);
711 /* CUBIC SPLINE TABLE REPULSION */
712 vfitab = _mm_add_epi32(vfitab,ifour);
713 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
714 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
715 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
716 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
717 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
718 Heps = _mm256_mul_pd(vfeps,H);
719 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
720 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
721 vvdw12 = _mm256_mul_pd(c12_00,VV);
722 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
723 fvdw12 = _mm256_mul_pd(c12_00,FF);
724 vvdw = _mm256_add_pd(vvdw12,vvdw6);
725 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
727 /* Update potential sum for this i atom from the interaction with this j atom. */
728 velec = _mm256_andnot_pd(dummy_mask,velec);
729 velecsum = _mm256_add_pd(velecsum,velec);
730 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
731 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
733 fscal = _mm256_add_pd(felec,fvdw);
735 fscal = _mm256_andnot_pd(dummy_mask,fscal);
737 /* Calculate temporary vectorial force */
738 tx = _mm256_mul_pd(fscal,dx00);
739 ty = _mm256_mul_pd(fscal,dy00);
740 tz = _mm256_mul_pd(fscal,dz00);
742 /* Update vectorial force */
743 fix0 = _mm256_add_pd(fix0,tx);
744 fiy0 = _mm256_add_pd(fiy0,ty);
745 fiz0 = _mm256_add_pd(fiz0,tz);
747 fjx0 = _mm256_add_pd(fjx0,tx);
748 fjy0 = _mm256_add_pd(fjy0,ty);
749 fjz0 = _mm256_add_pd(fjz0,tz);
751 /**************************
752 * CALCULATE INTERACTIONS *
753 **************************/
755 /* COULOMB ELECTROSTATICS */
756 velec = _mm256_mul_pd(qq01,rinv01);
757 felec = _mm256_mul_pd(velec,rinvsq01);
759 /* Update potential sum for this i atom from the interaction with this j atom. */
760 velec = _mm256_andnot_pd(dummy_mask,velec);
761 velecsum = _mm256_add_pd(velecsum,velec);
765 fscal = _mm256_andnot_pd(dummy_mask,fscal);
767 /* Calculate temporary vectorial force */
768 tx = _mm256_mul_pd(fscal,dx01);
769 ty = _mm256_mul_pd(fscal,dy01);
770 tz = _mm256_mul_pd(fscal,dz01);
772 /* Update vectorial force */
773 fix0 = _mm256_add_pd(fix0,tx);
774 fiy0 = _mm256_add_pd(fiy0,ty);
775 fiz0 = _mm256_add_pd(fiz0,tz);
777 fjx1 = _mm256_add_pd(fjx1,tx);
778 fjy1 = _mm256_add_pd(fjy1,ty);
779 fjz1 = _mm256_add_pd(fjz1,tz);
781 /**************************
782 * CALCULATE INTERACTIONS *
783 **************************/
785 /* COULOMB ELECTROSTATICS */
786 velec = _mm256_mul_pd(qq02,rinv02);
787 felec = _mm256_mul_pd(velec,rinvsq02);
789 /* Update potential sum for this i atom from the interaction with this j atom. */
790 velec = _mm256_andnot_pd(dummy_mask,velec);
791 velecsum = _mm256_add_pd(velecsum,velec);
795 fscal = _mm256_andnot_pd(dummy_mask,fscal);
797 /* Calculate temporary vectorial force */
798 tx = _mm256_mul_pd(fscal,dx02);
799 ty = _mm256_mul_pd(fscal,dy02);
800 tz = _mm256_mul_pd(fscal,dz02);
802 /* Update vectorial force */
803 fix0 = _mm256_add_pd(fix0,tx);
804 fiy0 = _mm256_add_pd(fiy0,ty);
805 fiz0 = _mm256_add_pd(fiz0,tz);
807 fjx2 = _mm256_add_pd(fjx2,tx);
808 fjy2 = _mm256_add_pd(fjy2,ty);
809 fjz2 = _mm256_add_pd(fjz2,tz);
811 /**************************
812 * CALCULATE INTERACTIONS *
813 **************************/
815 /* COULOMB ELECTROSTATICS */
816 velec = _mm256_mul_pd(qq10,rinv10);
817 felec = _mm256_mul_pd(velec,rinvsq10);
819 /* Update potential sum for this i atom from the interaction with this j atom. */
820 velec = _mm256_andnot_pd(dummy_mask,velec);
821 velecsum = _mm256_add_pd(velecsum,velec);
825 fscal = _mm256_andnot_pd(dummy_mask,fscal);
827 /* Calculate temporary vectorial force */
828 tx = _mm256_mul_pd(fscal,dx10);
829 ty = _mm256_mul_pd(fscal,dy10);
830 tz = _mm256_mul_pd(fscal,dz10);
832 /* Update vectorial force */
833 fix1 = _mm256_add_pd(fix1,tx);
834 fiy1 = _mm256_add_pd(fiy1,ty);
835 fiz1 = _mm256_add_pd(fiz1,tz);
837 fjx0 = _mm256_add_pd(fjx0,tx);
838 fjy0 = _mm256_add_pd(fjy0,ty);
839 fjz0 = _mm256_add_pd(fjz0,tz);
841 /**************************
842 * CALCULATE INTERACTIONS *
843 **************************/
845 /* COULOMB ELECTROSTATICS */
846 velec = _mm256_mul_pd(qq11,rinv11);
847 felec = _mm256_mul_pd(velec,rinvsq11);
849 /* Update potential sum for this i atom from the interaction with this j atom. */
850 velec = _mm256_andnot_pd(dummy_mask,velec);
851 velecsum = _mm256_add_pd(velecsum,velec);
855 fscal = _mm256_andnot_pd(dummy_mask,fscal);
857 /* Calculate temporary vectorial force */
858 tx = _mm256_mul_pd(fscal,dx11);
859 ty = _mm256_mul_pd(fscal,dy11);
860 tz = _mm256_mul_pd(fscal,dz11);
862 /* Update vectorial force */
863 fix1 = _mm256_add_pd(fix1,tx);
864 fiy1 = _mm256_add_pd(fiy1,ty);
865 fiz1 = _mm256_add_pd(fiz1,tz);
867 fjx1 = _mm256_add_pd(fjx1,tx);
868 fjy1 = _mm256_add_pd(fjy1,ty);
869 fjz1 = _mm256_add_pd(fjz1,tz);
871 /**************************
872 * CALCULATE INTERACTIONS *
873 **************************/
875 /* COULOMB ELECTROSTATICS */
876 velec = _mm256_mul_pd(qq12,rinv12);
877 felec = _mm256_mul_pd(velec,rinvsq12);
879 /* Update potential sum for this i atom from the interaction with this j atom. */
880 velec = _mm256_andnot_pd(dummy_mask,velec);
881 velecsum = _mm256_add_pd(velecsum,velec);
885 fscal = _mm256_andnot_pd(dummy_mask,fscal);
887 /* Calculate temporary vectorial force */
888 tx = _mm256_mul_pd(fscal,dx12);
889 ty = _mm256_mul_pd(fscal,dy12);
890 tz = _mm256_mul_pd(fscal,dz12);
892 /* Update vectorial force */
893 fix1 = _mm256_add_pd(fix1,tx);
894 fiy1 = _mm256_add_pd(fiy1,ty);
895 fiz1 = _mm256_add_pd(fiz1,tz);
897 fjx2 = _mm256_add_pd(fjx2,tx);
898 fjy2 = _mm256_add_pd(fjy2,ty);
899 fjz2 = _mm256_add_pd(fjz2,tz);
901 /**************************
902 * CALCULATE INTERACTIONS *
903 **************************/
905 /* COULOMB ELECTROSTATICS */
906 velec = _mm256_mul_pd(qq20,rinv20);
907 felec = _mm256_mul_pd(velec,rinvsq20);
909 /* Update potential sum for this i atom from the interaction with this j atom. */
910 velec = _mm256_andnot_pd(dummy_mask,velec);
911 velecsum = _mm256_add_pd(velecsum,velec);
915 fscal = _mm256_andnot_pd(dummy_mask,fscal);
917 /* Calculate temporary vectorial force */
918 tx = _mm256_mul_pd(fscal,dx20);
919 ty = _mm256_mul_pd(fscal,dy20);
920 tz = _mm256_mul_pd(fscal,dz20);
922 /* Update vectorial force */
923 fix2 = _mm256_add_pd(fix2,tx);
924 fiy2 = _mm256_add_pd(fiy2,ty);
925 fiz2 = _mm256_add_pd(fiz2,tz);
927 fjx0 = _mm256_add_pd(fjx0,tx);
928 fjy0 = _mm256_add_pd(fjy0,ty);
929 fjz0 = _mm256_add_pd(fjz0,tz);
931 /**************************
932 * CALCULATE INTERACTIONS *
933 **************************/
935 /* COULOMB ELECTROSTATICS */
936 velec = _mm256_mul_pd(qq21,rinv21);
937 felec = _mm256_mul_pd(velec,rinvsq21);
939 /* Update potential sum for this i atom from the interaction with this j atom. */
940 velec = _mm256_andnot_pd(dummy_mask,velec);
941 velecsum = _mm256_add_pd(velecsum,velec);
945 fscal = _mm256_andnot_pd(dummy_mask,fscal);
947 /* Calculate temporary vectorial force */
948 tx = _mm256_mul_pd(fscal,dx21);
949 ty = _mm256_mul_pd(fscal,dy21);
950 tz = _mm256_mul_pd(fscal,dz21);
952 /* Update vectorial force */
953 fix2 = _mm256_add_pd(fix2,tx);
954 fiy2 = _mm256_add_pd(fiy2,ty);
955 fiz2 = _mm256_add_pd(fiz2,tz);
957 fjx1 = _mm256_add_pd(fjx1,tx);
958 fjy1 = _mm256_add_pd(fjy1,ty);
959 fjz1 = _mm256_add_pd(fjz1,tz);
961 /**************************
962 * CALCULATE INTERACTIONS *
963 **************************/
965 /* COULOMB ELECTROSTATICS */
966 velec = _mm256_mul_pd(qq22,rinv22);
967 felec = _mm256_mul_pd(velec,rinvsq22);
969 /* Update potential sum for this i atom from the interaction with this j atom. */
970 velec = _mm256_andnot_pd(dummy_mask,velec);
971 velecsum = _mm256_add_pd(velecsum,velec);
975 fscal = _mm256_andnot_pd(dummy_mask,fscal);
977 /* Calculate temporary vectorial force */
978 tx = _mm256_mul_pd(fscal,dx22);
979 ty = _mm256_mul_pd(fscal,dy22);
980 tz = _mm256_mul_pd(fscal,dz22);
982 /* Update vectorial force */
983 fix2 = _mm256_add_pd(fix2,tx);
984 fiy2 = _mm256_add_pd(fiy2,ty);
985 fiz2 = _mm256_add_pd(fiz2,tz);
987 fjx2 = _mm256_add_pd(fjx2,tx);
988 fjy2 = _mm256_add_pd(fjy2,ty);
989 fjz2 = _mm256_add_pd(fjz2,tz);
991 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
992 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
993 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
994 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
996 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
997 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
999 /* Inner loop uses 279 flops */
1002 /* End of innermost loop */
1004 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1005 f+i_coord_offset,fshift+i_shift_offset);
1008 /* Update potential energies */
1009 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1010 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1012 /* Increment number of inner iterations */
1013 inneriter += j_index_end - j_index_start;
1015 /* Outer loop uses 20 flops */
1018 /* Increment number of outer iterations */
1021 /* Update outer/inner flops */
1023 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*279);
1026 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_F_avx_256_double
1027 * Electrostatics interaction: Coulomb
1028 * VdW interaction: CubicSplineTable
1029 * Geometry: Water3-Water3
1030 * Calculate force/pot: Force
1033 nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_F_avx_256_double
1034 (t_nblist * gmx_restrict nlist,
1035 rvec * gmx_restrict xx,
1036 rvec * gmx_restrict ff,
1037 t_forcerec * gmx_restrict fr,
1038 t_mdatoms * gmx_restrict mdatoms,
1039 nb_kernel_data_t * gmx_restrict kernel_data,
1040 t_nrnb * gmx_restrict nrnb)
1042 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1043 * just 0 for non-waters.
1044 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
1045 * jnr indices corresponding to data put in the four positions in the SIMD register.
1047 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1048 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1049 int jnrA,jnrB,jnrC,jnrD;
1050 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1051 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1052 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1053 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1054 real rcutoff_scalar;
1055 real *shiftvec,*fshift,*x,*f;
1056 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1057 real scratch[4*DIM];
1058 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1059 real * vdwioffsetptr0;
1060 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1061 real * vdwioffsetptr1;
1062 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1063 real * vdwioffsetptr2;
1064 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1065 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1066 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1067 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1068 __m256d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1069 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1070 __m256d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1071 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1072 __m256d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1073 __m256d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1074 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1075 __m256d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1076 __m256d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1077 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1078 __m256d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1079 __m256d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1080 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
1083 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1086 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
1087 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
1089 __m128i ifour = _mm_set1_epi32(4);
1090 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1092 __m256d dummy_mask,cutoff_mask;
1093 __m128 tmpmask0,tmpmask1;
1094 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
1095 __m256d one = _mm256_set1_pd(1.0);
1096 __m256d two = _mm256_set1_pd(2.0);
1102 jindex = nlist->jindex;
1104 shiftidx = nlist->shift;
1106 shiftvec = fr->shift_vec[0];
1107 fshift = fr->fshift[0];
1108 facel = _mm256_set1_pd(fr->epsfac);
1109 charge = mdatoms->chargeA;
1110 nvdwtype = fr->ntype;
1111 vdwparam = fr->nbfp;
1112 vdwtype = mdatoms->typeA;
1114 vftab = kernel_data->table_vdw->data;
1115 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
1117 /* Setup water-specific parameters */
1118 inr = nlist->iinr[0];
1119 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
1120 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
1121 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
1122 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
1124 jq0 = _mm256_set1_pd(charge[inr+0]);
1125 jq1 = _mm256_set1_pd(charge[inr+1]);
1126 jq2 = _mm256_set1_pd(charge[inr+2]);
1127 vdwjidx0A = 2*vdwtype[inr+0];
1128 qq00 = _mm256_mul_pd(iq0,jq0);
1129 c6_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
1130 c12_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
1131 qq01 = _mm256_mul_pd(iq0,jq1);
1132 qq02 = _mm256_mul_pd(iq0,jq2);
1133 qq10 = _mm256_mul_pd(iq1,jq0);
1134 qq11 = _mm256_mul_pd(iq1,jq1);
1135 qq12 = _mm256_mul_pd(iq1,jq2);
1136 qq20 = _mm256_mul_pd(iq2,jq0);
1137 qq21 = _mm256_mul_pd(iq2,jq1);
1138 qq22 = _mm256_mul_pd(iq2,jq2);
1140 /* Avoid stupid compiler warnings */
1141 jnrA = jnrB = jnrC = jnrD = 0;
1142 j_coord_offsetA = 0;
1143 j_coord_offsetB = 0;
1144 j_coord_offsetC = 0;
1145 j_coord_offsetD = 0;
1150 for(iidx=0;iidx<4*DIM;iidx++)
1152 scratch[iidx] = 0.0;
1155 /* Start outer loop over neighborlists */
1156 for(iidx=0; iidx<nri; iidx++)
1158 /* Load shift vector for this list */
1159 i_shift_offset = DIM*shiftidx[iidx];
1161 /* Load limits for loop over neighbors */
1162 j_index_start = jindex[iidx];
1163 j_index_end = jindex[iidx+1];
1165 /* Get outer coordinate index */
1167 i_coord_offset = DIM*inr;
1169 /* Load i particle coords and add shift vector */
1170 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1171 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1173 fix0 = _mm256_setzero_pd();
1174 fiy0 = _mm256_setzero_pd();
1175 fiz0 = _mm256_setzero_pd();
1176 fix1 = _mm256_setzero_pd();
1177 fiy1 = _mm256_setzero_pd();
1178 fiz1 = _mm256_setzero_pd();
1179 fix2 = _mm256_setzero_pd();
1180 fiy2 = _mm256_setzero_pd();
1181 fiz2 = _mm256_setzero_pd();
1183 /* Start inner kernel loop */
1184 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1187 /* Get j neighbor index, and coordinate index */
1189 jnrB = jjnr[jidx+1];
1190 jnrC = jjnr[jidx+2];
1191 jnrD = jjnr[jidx+3];
1192 j_coord_offsetA = DIM*jnrA;
1193 j_coord_offsetB = DIM*jnrB;
1194 j_coord_offsetC = DIM*jnrC;
1195 j_coord_offsetD = DIM*jnrD;
1197 /* load j atom coordinates */
1198 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1199 x+j_coord_offsetC,x+j_coord_offsetD,
1200 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1202 /* Calculate displacement vector */
1203 dx00 = _mm256_sub_pd(ix0,jx0);
1204 dy00 = _mm256_sub_pd(iy0,jy0);
1205 dz00 = _mm256_sub_pd(iz0,jz0);
1206 dx01 = _mm256_sub_pd(ix0,jx1);
1207 dy01 = _mm256_sub_pd(iy0,jy1);
1208 dz01 = _mm256_sub_pd(iz0,jz1);
1209 dx02 = _mm256_sub_pd(ix0,jx2);
1210 dy02 = _mm256_sub_pd(iy0,jy2);
1211 dz02 = _mm256_sub_pd(iz0,jz2);
1212 dx10 = _mm256_sub_pd(ix1,jx0);
1213 dy10 = _mm256_sub_pd(iy1,jy0);
1214 dz10 = _mm256_sub_pd(iz1,jz0);
1215 dx11 = _mm256_sub_pd(ix1,jx1);
1216 dy11 = _mm256_sub_pd(iy1,jy1);
1217 dz11 = _mm256_sub_pd(iz1,jz1);
1218 dx12 = _mm256_sub_pd(ix1,jx2);
1219 dy12 = _mm256_sub_pd(iy1,jy2);
1220 dz12 = _mm256_sub_pd(iz1,jz2);
1221 dx20 = _mm256_sub_pd(ix2,jx0);
1222 dy20 = _mm256_sub_pd(iy2,jy0);
1223 dz20 = _mm256_sub_pd(iz2,jz0);
1224 dx21 = _mm256_sub_pd(ix2,jx1);
1225 dy21 = _mm256_sub_pd(iy2,jy1);
1226 dz21 = _mm256_sub_pd(iz2,jz1);
1227 dx22 = _mm256_sub_pd(ix2,jx2);
1228 dy22 = _mm256_sub_pd(iy2,jy2);
1229 dz22 = _mm256_sub_pd(iz2,jz2);
1231 /* Calculate squared distance and things based on it */
1232 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1233 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
1234 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
1235 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1236 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1237 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1238 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1239 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1240 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1242 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1243 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
1244 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
1245 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1246 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
1247 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
1248 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1249 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
1250 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
1252 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
1253 rinvsq01 = _mm256_mul_pd(rinv01,rinv01);
1254 rinvsq02 = _mm256_mul_pd(rinv02,rinv02);
1255 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
1256 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
1257 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
1258 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
1259 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
1260 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
1262 fjx0 = _mm256_setzero_pd();
1263 fjy0 = _mm256_setzero_pd();
1264 fjz0 = _mm256_setzero_pd();
1265 fjx1 = _mm256_setzero_pd();
1266 fjy1 = _mm256_setzero_pd();
1267 fjz1 = _mm256_setzero_pd();
1268 fjx2 = _mm256_setzero_pd();
1269 fjy2 = _mm256_setzero_pd();
1270 fjz2 = _mm256_setzero_pd();
1272 /**************************
1273 * CALCULATE INTERACTIONS *
1274 **************************/
1276 r00 = _mm256_mul_pd(rsq00,rinv00);
1278 /* Calculate table index by multiplying r with table scale and truncate to integer */
1279 rt = _mm256_mul_pd(r00,vftabscale);
1280 vfitab = _mm256_cvttpd_epi32(rt);
1281 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1282 vfitab = _mm_slli_epi32(vfitab,3);
1284 /* COULOMB ELECTROSTATICS */
1285 velec = _mm256_mul_pd(qq00,rinv00);
1286 felec = _mm256_mul_pd(velec,rinvsq00);
1288 /* CUBIC SPLINE TABLE DISPERSION */
1289 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1290 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1291 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1292 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1293 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1294 Heps = _mm256_mul_pd(vfeps,H);
1295 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1296 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1297 fvdw6 = _mm256_mul_pd(c6_00,FF);
1299 /* CUBIC SPLINE TABLE REPULSION */
1300 vfitab = _mm_add_epi32(vfitab,ifour);
1301 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1302 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1303 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1304 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1305 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1306 Heps = _mm256_mul_pd(vfeps,H);
1307 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1308 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1309 fvdw12 = _mm256_mul_pd(c12_00,FF);
1310 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
1312 fscal = _mm256_add_pd(felec,fvdw);
1314 /* Calculate temporary vectorial force */
1315 tx = _mm256_mul_pd(fscal,dx00);
1316 ty = _mm256_mul_pd(fscal,dy00);
1317 tz = _mm256_mul_pd(fscal,dz00);
1319 /* Update vectorial force */
1320 fix0 = _mm256_add_pd(fix0,tx);
1321 fiy0 = _mm256_add_pd(fiy0,ty);
1322 fiz0 = _mm256_add_pd(fiz0,tz);
1324 fjx0 = _mm256_add_pd(fjx0,tx);
1325 fjy0 = _mm256_add_pd(fjy0,ty);
1326 fjz0 = _mm256_add_pd(fjz0,tz);
1328 /**************************
1329 * CALCULATE INTERACTIONS *
1330 **************************/
1332 /* COULOMB ELECTROSTATICS */
1333 velec = _mm256_mul_pd(qq01,rinv01);
1334 felec = _mm256_mul_pd(velec,rinvsq01);
1338 /* Calculate temporary vectorial force */
1339 tx = _mm256_mul_pd(fscal,dx01);
1340 ty = _mm256_mul_pd(fscal,dy01);
1341 tz = _mm256_mul_pd(fscal,dz01);
1343 /* Update vectorial force */
1344 fix0 = _mm256_add_pd(fix0,tx);
1345 fiy0 = _mm256_add_pd(fiy0,ty);
1346 fiz0 = _mm256_add_pd(fiz0,tz);
1348 fjx1 = _mm256_add_pd(fjx1,tx);
1349 fjy1 = _mm256_add_pd(fjy1,ty);
1350 fjz1 = _mm256_add_pd(fjz1,tz);
1352 /**************************
1353 * CALCULATE INTERACTIONS *
1354 **************************/
1356 /* COULOMB ELECTROSTATICS */
1357 velec = _mm256_mul_pd(qq02,rinv02);
1358 felec = _mm256_mul_pd(velec,rinvsq02);
1362 /* Calculate temporary vectorial force */
1363 tx = _mm256_mul_pd(fscal,dx02);
1364 ty = _mm256_mul_pd(fscal,dy02);
1365 tz = _mm256_mul_pd(fscal,dz02);
1367 /* Update vectorial force */
1368 fix0 = _mm256_add_pd(fix0,tx);
1369 fiy0 = _mm256_add_pd(fiy0,ty);
1370 fiz0 = _mm256_add_pd(fiz0,tz);
1372 fjx2 = _mm256_add_pd(fjx2,tx);
1373 fjy2 = _mm256_add_pd(fjy2,ty);
1374 fjz2 = _mm256_add_pd(fjz2,tz);
1376 /**************************
1377 * CALCULATE INTERACTIONS *
1378 **************************/
1380 /* COULOMB ELECTROSTATICS */
1381 velec = _mm256_mul_pd(qq10,rinv10);
1382 felec = _mm256_mul_pd(velec,rinvsq10);
1386 /* Calculate temporary vectorial force */
1387 tx = _mm256_mul_pd(fscal,dx10);
1388 ty = _mm256_mul_pd(fscal,dy10);
1389 tz = _mm256_mul_pd(fscal,dz10);
1391 /* Update vectorial force */
1392 fix1 = _mm256_add_pd(fix1,tx);
1393 fiy1 = _mm256_add_pd(fiy1,ty);
1394 fiz1 = _mm256_add_pd(fiz1,tz);
1396 fjx0 = _mm256_add_pd(fjx0,tx);
1397 fjy0 = _mm256_add_pd(fjy0,ty);
1398 fjz0 = _mm256_add_pd(fjz0,tz);
1400 /**************************
1401 * CALCULATE INTERACTIONS *
1402 **************************/
1404 /* COULOMB ELECTROSTATICS */
1405 velec = _mm256_mul_pd(qq11,rinv11);
1406 felec = _mm256_mul_pd(velec,rinvsq11);
1410 /* Calculate temporary vectorial force */
1411 tx = _mm256_mul_pd(fscal,dx11);
1412 ty = _mm256_mul_pd(fscal,dy11);
1413 tz = _mm256_mul_pd(fscal,dz11);
1415 /* Update vectorial force */
1416 fix1 = _mm256_add_pd(fix1,tx);
1417 fiy1 = _mm256_add_pd(fiy1,ty);
1418 fiz1 = _mm256_add_pd(fiz1,tz);
1420 fjx1 = _mm256_add_pd(fjx1,tx);
1421 fjy1 = _mm256_add_pd(fjy1,ty);
1422 fjz1 = _mm256_add_pd(fjz1,tz);
1424 /**************************
1425 * CALCULATE INTERACTIONS *
1426 **************************/
1428 /* COULOMB ELECTROSTATICS */
1429 velec = _mm256_mul_pd(qq12,rinv12);
1430 felec = _mm256_mul_pd(velec,rinvsq12);
1434 /* Calculate temporary vectorial force */
1435 tx = _mm256_mul_pd(fscal,dx12);
1436 ty = _mm256_mul_pd(fscal,dy12);
1437 tz = _mm256_mul_pd(fscal,dz12);
1439 /* Update vectorial force */
1440 fix1 = _mm256_add_pd(fix1,tx);
1441 fiy1 = _mm256_add_pd(fiy1,ty);
1442 fiz1 = _mm256_add_pd(fiz1,tz);
1444 fjx2 = _mm256_add_pd(fjx2,tx);
1445 fjy2 = _mm256_add_pd(fjy2,ty);
1446 fjz2 = _mm256_add_pd(fjz2,tz);
1448 /**************************
1449 * CALCULATE INTERACTIONS *
1450 **************************/
1452 /* COULOMB ELECTROSTATICS */
1453 velec = _mm256_mul_pd(qq20,rinv20);
1454 felec = _mm256_mul_pd(velec,rinvsq20);
1458 /* Calculate temporary vectorial force */
1459 tx = _mm256_mul_pd(fscal,dx20);
1460 ty = _mm256_mul_pd(fscal,dy20);
1461 tz = _mm256_mul_pd(fscal,dz20);
1463 /* Update vectorial force */
1464 fix2 = _mm256_add_pd(fix2,tx);
1465 fiy2 = _mm256_add_pd(fiy2,ty);
1466 fiz2 = _mm256_add_pd(fiz2,tz);
1468 fjx0 = _mm256_add_pd(fjx0,tx);
1469 fjy0 = _mm256_add_pd(fjy0,ty);
1470 fjz0 = _mm256_add_pd(fjz0,tz);
1472 /**************************
1473 * CALCULATE INTERACTIONS *
1474 **************************/
1476 /* COULOMB ELECTROSTATICS */
1477 velec = _mm256_mul_pd(qq21,rinv21);
1478 felec = _mm256_mul_pd(velec,rinvsq21);
1482 /* Calculate temporary vectorial force */
1483 tx = _mm256_mul_pd(fscal,dx21);
1484 ty = _mm256_mul_pd(fscal,dy21);
1485 tz = _mm256_mul_pd(fscal,dz21);
1487 /* Update vectorial force */
1488 fix2 = _mm256_add_pd(fix2,tx);
1489 fiy2 = _mm256_add_pd(fiy2,ty);
1490 fiz2 = _mm256_add_pd(fiz2,tz);
1492 fjx1 = _mm256_add_pd(fjx1,tx);
1493 fjy1 = _mm256_add_pd(fjy1,ty);
1494 fjz1 = _mm256_add_pd(fjz1,tz);
1496 /**************************
1497 * CALCULATE INTERACTIONS *
1498 **************************/
1500 /* COULOMB ELECTROSTATICS */
1501 velec = _mm256_mul_pd(qq22,rinv22);
1502 felec = _mm256_mul_pd(velec,rinvsq22);
1506 /* Calculate temporary vectorial force */
1507 tx = _mm256_mul_pd(fscal,dx22);
1508 ty = _mm256_mul_pd(fscal,dy22);
1509 tz = _mm256_mul_pd(fscal,dz22);
1511 /* Update vectorial force */
1512 fix2 = _mm256_add_pd(fix2,tx);
1513 fiy2 = _mm256_add_pd(fiy2,ty);
1514 fiz2 = _mm256_add_pd(fiz2,tz);
1516 fjx2 = _mm256_add_pd(fjx2,tx);
1517 fjy2 = _mm256_add_pd(fjy2,ty);
1518 fjz2 = _mm256_add_pd(fjz2,tz);
1520 fjptrA = f+j_coord_offsetA;
1521 fjptrB = f+j_coord_offsetB;
1522 fjptrC = f+j_coord_offsetC;
1523 fjptrD = f+j_coord_offsetD;
1525 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1526 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1528 /* Inner loop uses 261 flops */
1531 if(jidx<j_index_end)
1534 /* Get j neighbor index, and coordinate index */
1535 jnrlistA = jjnr[jidx];
1536 jnrlistB = jjnr[jidx+1];
1537 jnrlistC = jjnr[jidx+2];
1538 jnrlistD = jjnr[jidx+3];
1539 /* Sign of each element will be negative for non-real atoms.
1540 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1541 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1543 tmpmask0 = gmx_mm_castsi128_pd(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1545 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1546 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1547 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1549 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1550 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1551 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1552 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1553 j_coord_offsetA = DIM*jnrA;
1554 j_coord_offsetB = DIM*jnrB;
1555 j_coord_offsetC = DIM*jnrC;
1556 j_coord_offsetD = DIM*jnrD;
1558 /* load j atom coordinates */
1559 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1560 x+j_coord_offsetC,x+j_coord_offsetD,
1561 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1563 /* Calculate displacement vector */
1564 dx00 = _mm256_sub_pd(ix0,jx0);
1565 dy00 = _mm256_sub_pd(iy0,jy0);
1566 dz00 = _mm256_sub_pd(iz0,jz0);
1567 dx01 = _mm256_sub_pd(ix0,jx1);
1568 dy01 = _mm256_sub_pd(iy0,jy1);
1569 dz01 = _mm256_sub_pd(iz0,jz1);
1570 dx02 = _mm256_sub_pd(ix0,jx2);
1571 dy02 = _mm256_sub_pd(iy0,jy2);
1572 dz02 = _mm256_sub_pd(iz0,jz2);
1573 dx10 = _mm256_sub_pd(ix1,jx0);
1574 dy10 = _mm256_sub_pd(iy1,jy0);
1575 dz10 = _mm256_sub_pd(iz1,jz0);
1576 dx11 = _mm256_sub_pd(ix1,jx1);
1577 dy11 = _mm256_sub_pd(iy1,jy1);
1578 dz11 = _mm256_sub_pd(iz1,jz1);
1579 dx12 = _mm256_sub_pd(ix1,jx2);
1580 dy12 = _mm256_sub_pd(iy1,jy2);
1581 dz12 = _mm256_sub_pd(iz1,jz2);
1582 dx20 = _mm256_sub_pd(ix2,jx0);
1583 dy20 = _mm256_sub_pd(iy2,jy0);
1584 dz20 = _mm256_sub_pd(iz2,jz0);
1585 dx21 = _mm256_sub_pd(ix2,jx1);
1586 dy21 = _mm256_sub_pd(iy2,jy1);
1587 dz21 = _mm256_sub_pd(iz2,jz1);
1588 dx22 = _mm256_sub_pd(ix2,jx2);
1589 dy22 = _mm256_sub_pd(iy2,jy2);
1590 dz22 = _mm256_sub_pd(iz2,jz2);
1592 /* Calculate squared distance and things based on it */
1593 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1594 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
1595 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
1596 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1597 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1598 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1599 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1600 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1601 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1603 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1604 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
1605 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
1606 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1607 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
1608 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
1609 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1610 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
1611 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
1613 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
1614 rinvsq01 = _mm256_mul_pd(rinv01,rinv01);
1615 rinvsq02 = _mm256_mul_pd(rinv02,rinv02);
1616 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
1617 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
1618 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
1619 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
1620 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
1621 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
1623 fjx0 = _mm256_setzero_pd();
1624 fjy0 = _mm256_setzero_pd();
1625 fjz0 = _mm256_setzero_pd();
1626 fjx1 = _mm256_setzero_pd();
1627 fjy1 = _mm256_setzero_pd();
1628 fjz1 = _mm256_setzero_pd();
1629 fjx2 = _mm256_setzero_pd();
1630 fjy2 = _mm256_setzero_pd();
1631 fjz2 = _mm256_setzero_pd();
1633 /**************************
1634 * CALCULATE INTERACTIONS *
1635 **************************/
1637 r00 = _mm256_mul_pd(rsq00,rinv00);
1638 r00 = _mm256_andnot_pd(dummy_mask,r00);
1640 /* Calculate table index by multiplying r with table scale and truncate to integer */
1641 rt = _mm256_mul_pd(r00,vftabscale);
1642 vfitab = _mm256_cvttpd_epi32(rt);
1643 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1644 vfitab = _mm_slli_epi32(vfitab,3);
1646 /* COULOMB ELECTROSTATICS */
1647 velec = _mm256_mul_pd(qq00,rinv00);
1648 felec = _mm256_mul_pd(velec,rinvsq00);
1650 /* CUBIC SPLINE TABLE DISPERSION */
1651 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1652 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1653 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1654 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1655 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1656 Heps = _mm256_mul_pd(vfeps,H);
1657 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1658 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1659 fvdw6 = _mm256_mul_pd(c6_00,FF);
1661 /* CUBIC SPLINE TABLE REPULSION */
1662 vfitab = _mm_add_epi32(vfitab,ifour);
1663 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1664 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1665 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1666 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1667 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1668 Heps = _mm256_mul_pd(vfeps,H);
1669 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1670 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1671 fvdw12 = _mm256_mul_pd(c12_00,FF);
1672 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
1674 fscal = _mm256_add_pd(felec,fvdw);
1676 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1678 /* Calculate temporary vectorial force */
1679 tx = _mm256_mul_pd(fscal,dx00);
1680 ty = _mm256_mul_pd(fscal,dy00);
1681 tz = _mm256_mul_pd(fscal,dz00);
1683 /* Update vectorial force */
1684 fix0 = _mm256_add_pd(fix0,tx);
1685 fiy0 = _mm256_add_pd(fiy0,ty);
1686 fiz0 = _mm256_add_pd(fiz0,tz);
1688 fjx0 = _mm256_add_pd(fjx0,tx);
1689 fjy0 = _mm256_add_pd(fjy0,ty);
1690 fjz0 = _mm256_add_pd(fjz0,tz);
1692 /**************************
1693 * CALCULATE INTERACTIONS *
1694 **************************/
1696 /* COULOMB ELECTROSTATICS */
1697 velec = _mm256_mul_pd(qq01,rinv01);
1698 felec = _mm256_mul_pd(velec,rinvsq01);
1702 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1704 /* Calculate temporary vectorial force */
1705 tx = _mm256_mul_pd(fscal,dx01);
1706 ty = _mm256_mul_pd(fscal,dy01);
1707 tz = _mm256_mul_pd(fscal,dz01);
1709 /* Update vectorial force */
1710 fix0 = _mm256_add_pd(fix0,tx);
1711 fiy0 = _mm256_add_pd(fiy0,ty);
1712 fiz0 = _mm256_add_pd(fiz0,tz);
1714 fjx1 = _mm256_add_pd(fjx1,tx);
1715 fjy1 = _mm256_add_pd(fjy1,ty);
1716 fjz1 = _mm256_add_pd(fjz1,tz);
1718 /**************************
1719 * CALCULATE INTERACTIONS *
1720 **************************/
1722 /* COULOMB ELECTROSTATICS */
1723 velec = _mm256_mul_pd(qq02,rinv02);
1724 felec = _mm256_mul_pd(velec,rinvsq02);
1728 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1730 /* Calculate temporary vectorial force */
1731 tx = _mm256_mul_pd(fscal,dx02);
1732 ty = _mm256_mul_pd(fscal,dy02);
1733 tz = _mm256_mul_pd(fscal,dz02);
1735 /* Update vectorial force */
1736 fix0 = _mm256_add_pd(fix0,tx);
1737 fiy0 = _mm256_add_pd(fiy0,ty);
1738 fiz0 = _mm256_add_pd(fiz0,tz);
1740 fjx2 = _mm256_add_pd(fjx2,tx);
1741 fjy2 = _mm256_add_pd(fjy2,ty);
1742 fjz2 = _mm256_add_pd(fjz2,tz);
1744 /**************************
1745 * CALCULATE INTERACTIONS *
1746 **************************/
1748 /* COULOMB ELECTROSTATICS */
1749 velec = _mm256_mul_pd(qq10,rinv10);
1750 felec = _mm256_mul_pd(velec,rinvsq10);
1754 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1756 /* Calculate temporary vectorial force */
1757 tx = _mm256_mul_pd(fscal,dx10);
1758 ty = _mm256_mul_pd(fscal,dy10);
1759 tz = _mm256_mul_pd(fscal,dz10);
1761 /* Update vectorial force */
1762 fix1 = _mm256_add_pd(fix1,tx);
1763 fiy1 = _mm256_add_pd(fiy1,ty);
1764 fiz1 = _mm256_add_pd(fiz1,tz);
1766 fjx0 = _mm256_add_pd(fjx0,tx);
1767 fjy0 = _mm256_add_pd(fjy0,ty);
1768 fjz0 = _mm256_add_pd(fjz0,tz);
1770 /**************************
1771 * CALCULATE INTERACTIONS *
1772 **************************/
1774 /* COULOMB ELECTROSTATICS */
1775 velec = _mm256_mul_pd(qq11,rinv11);
1776 felec = _mm256_mul_pd(velec,rinvsq11);
1780 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1782 /* Calculate temporary vectorial force */
1783 tx = _mm256_mul_pd(fscal,dx11);
1784 ty = _mm256_mul_pd(fscal,dy11);
1785 tz = _mm256_mul_pd(fscal,dz11);
1787 /* Update vectorial force */
1788 fix1 = _mm256_add_pd(fix1,tx);
1789 fiy1 = _mm256_add_pd(fiy1,ty);
1790 fiz1 = _mm256_add_pd(fiz1,tz);
1792 fjx1 = _mm256_add_pd(fjx1,tx);
1793 fjy1 = _mm256_add_pd(fjy1,ty);
1794 fjz1 = _mm256_add_pd(fjz1,tz);
1796 /**************************
1797 * CALCULATE INTERACTIONS *
1798 **************************/
1800 /* COULOMB ELECTROSTATICS */
1801 velec = _mm256_mul_pd(qq12,rinv12);
1802 felec = _mm256_mul_pd(velec,rinvsq12);
1806 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1808 /* Calculate temporary vectorial force */
1809 tx = _mm256_mul_pd(fscal,dx12);
1810 ty = _mm256_mul_pd(fscal,dy12);
1811 tz = _mm256_mul_pd(fscal,dz12);
1813 /* Update vectorial force */
1814 fix1 = _mm256_add_pd(fix1,tx);
1815 fiy1 = _mm256_add_pd(fiy1,ty);
1816 fiz1 = _mm256_add_pd(fiz1,tz);
1818 fjx2 = _mm256_add_pd(fjx2,tx);
1819 fjy2 = _mm256_add_pd(fjy2,ty);
1820 fjz2 = _mm256_add_pd(fjz2,tz);
1822 /**************************
1823 * CALCULATE INTERACTIONS *
1824 **************************/
1826 /* COULOMB ELECTROSTATICS */
1827 velec = _mm256_mul_pd(qq20,rinv20);
1828 felec = _mm256_mul_pd(velec,rinvsq20);
1832 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1834 /* Calculate temporary vectorial force */
1835 tx = _mm256_mul_pd(fscal,dx20);
1836 ty = _mm256_mul_pd(fscal,dy20);
1837 tz = _mm256_mul_pd(fscal,dz20);
1839 /* Update vectorial force */
1840 fix2 = _mm256_add_pd(fix2,tx);
1841 fiy2 = _mm256_add_pd(fiy2,ty);
1842 fiz2 = _mm256_add_pd(fiz2,tz);
1844 fjx0 = _mm256_add_pd(fjx0,tx);
1845 fjy0 = _mm256_add_pd(fjy0,ty);
1846 fjz0 = _mm256_add_pd(fjz0,tz);
1848 /**************************
1849 * CALCULATE INTERACTIONS *
1850 **************************/
1852 /* COULOMB ELECTROSTATICS */
1853 velec = _mm256_mul_pd(qq21,rinv21);
1854 felec = _mm256_mul_pd(velec,rinvsq21);
1858 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1860 /* Calculate temporary vectorial force */
1861 tx = _mm256_mul_pd(fscal,dx21);
1862 ty = _mm256_mul_pd(fscal,dy21);
1863 tz = _mm256_mul_pd(fscal,dz21);
1865 /* Update vectorial force */
1866 fix2 = _mm256_add_pd(fix2,tx);
1867 fiy2 = _mm256_add_pd(fiy2,ty);
1868 fiz2 = _mm256_add_pd(fiz2,tz);
1870 fjx1 = _mm256_add_pd(fjx1,tx);
1871 fjy1 = _mm256_add_pd(fjy1,ty);
1872 fjz1 = _mm256_add_pd(fjz1,tz);
1874 /**************************
1875 * CALCULATE INTERACTIONS *
1876 **************************/
1878 /* COULOMB ELECTROSTATICS */
1879 velec = _mm256_mul_pd(qq22,rinv22);
1880 felec = _mm256_mul_pd(velec,rinvsq22);
1884 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1886 /* Calculate temporary vectorial force */
1887 tx = _mm256_mul_pd(fscal,dx22);
1888 ty = _mm256_mul_pd(fscal,dy22);
1889 tz = _mm256_mul_pd(fscal,dz22);
1891 /* Update vectorial force */
1892 fix2 = _mm256_add_pd(fix2,tx);
1893 fiy2 = _mm256_add_pd(fiy2,ty);
1894 fiz2 = _mm256_add_pd(fiz2,tz);
1896 fjx2 = _mm256_add_pd(fjx2,tx);
1897 fjy2 = _mm256_add_pd(fjy2,ty);
1898 fjz2 = _mm256_add_pd(fjz2,tz);
1900 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1901 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1902 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1903 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1905 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1906 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1908 /* Inner loop uses 262 flops */
1911 /* End of innermost loop */
1913 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1914 f+i_coord_offset,fshift+i_shift_offset);
1916 /* Increment number of inner iterations */
1917 inneriter += j_index_end - j_index_start;
1919 /* Outer loop uses 18 flops */
1922 /* Increment number of outer iterations */
1925 /* Update outer/inner flops */
1927 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*262);