2 * Note: this file was generated by the Gromacs avx_256_double kernel generator.
4 * This source code is part of
8 * Copyright (c) 2001-2012, The GROMACS Development Team
10 * Gromacs is a library for molecular simulation and trajectory analysis,
11 * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
12 * a full list of developers and information, check out http://www.gromacs.org
14 * This program is free software; you can redistribute it and/or modify it under
15 * the terms of the GNU Lesser General Public License as published by the Free
16 * Software Foundation; either version 2 of the License, or (at your option) any
19 * To help fund GROMACS development, we humbly ask that you cite
20 * the papers people have written on it - you can find them on the website.
28 #include "../nb_kernel.h"
29 #include "types/simple.h"
33 #include "gmx_math_x86_avx_256_double.h"
34 #include "kernelutil_x86_avx_256_double.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW3P1_VF_avx_256_double
38 * Electrostatics interaction: Ewald
39 * VdW interaction: CubicSplineTable
40 * Geometry: Water3-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecEw_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;
94 __m256d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
95 __m256d beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
97 __m256d dummy_mask,cutoff_mask;
98 __m128 tmpmask0,tmpmask1;
99 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
100 __m256d one = _mm256_set1_pd(1.0);
101 __m256d two = _mm256_set1_pd(2.0);
107 jindex = nlist->jindex;
109 shiftidx = nlist->shift;
111 shiftvec = fr->shift_vec[0];
112 fshift = fr->fshift[0];
113 facel = _mm256_set1_pd(fr->epsfac);
114 charge = mdatoms->chargeA;
115 nvdwtype = fr->ntype;
117 vdwtype = mdatoms->typeA;
119 vftab = kernel_data->table_vdw->data;
120 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
122 sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
123 beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
124 beta2 = _mm256_mul_pd(beta,beta);
125 beta3 = _mm256_mul_pd(beta,beta2);
127 ewtab = fr->ic->tabq_coul_FDV0;
128 ewtabscale = _mm256_set1_pd(fr->ic->tabq_scale);
129 ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
131 /* Setup water-specific parameters */
132 inr = nlist->iinr[0];
133 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
134 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
135 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
136 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
138 /* Avoid stupid compiler warnings */
139 jnrA = jnrB = jnrC = jnrD = 0;
148 for(iidx=0;iidx<4*DIM;iidx++)
153 /* Start outer loop over neighborlists */
154 for(iidx=0; iidx<nri; iidx++)
156 /* Load shift vector for this list */
157 i_shift_offset = DIM*shiftidx[iidx];
159 /* Load limits for loop over neighbors */
160 j_index_start = jindex[iidx];
161 j_index_end = jindex[iidx+1];
163 /* Get outer coordinate index */
165 i_coord_offset = DIM*inr;
167 /* Load i particle coords and add shift vector */
168 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
169 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
171 fix0 = _mm256_setzero_pd();
172 fiy0 = _mm256_setzero_pd();
173 fiz0 = _mm256_setzero_pd();
174 fix1 = _mm256_setzero_pd();
175 fiy1 = _mm256_setzero_pd();
176 fiz1 = _mm256_setzero_pd();
177 fix2 = _mm256_setzero_pd();
178 fiy2 = _mm256_setzero_pd();
179 fiz2 = _mm256_setzero_pd();
181 /* Reset potential sums */
182 velecsum = _mm256_setzero_pd();
183 vvdwsum = _mm256_setzero_pd();
185 /* Start inner kernel loop */
186 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
189 /* Get j neighbor index, and coordinate index */
194 j_coord_offsetA = DIM*jnrA;
195 j_coord_offsetB = DIM*jnrB;
196 j_coord_offsetC = DIM*jnrC;
197 j_coord_offsetD = DIM*jnrD;
199 /* load j atom coordinates */
200 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
201 x+j_coord_offsetC,x+j_coord_offsetD,
204 /* Calculate displacement vector */
205 dx00 = _mm256_sub_pd(ix0,jx0);
206 dy00 = _mm256_sub_pd(iy0,jy0);
207 dz00 = _mm256_sub_pd(iz0,jz0);
208 dx10 = _mm256_sub_pd(ix1,jx0);
209 dy10 = _mm256_sub_pd(iy1,jy0);
210 dz10 = _mm256_sub_pd(iz1,jz0);
211 dx20 = _mm256_sub_pd(ix2,jx0);
212 dy20 = _mm256_sub_pd(iy2,jy0);
213 dz20 = _mm256_sub_pd(iz2,jz0);
215 /* Calculate squared distance and things based on it */
216 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
217 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
218 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
220 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
221 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
222 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
224 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
225 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
226 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
228 /* Load parameters for j particles */
229 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
230 charge+jnrC+0,charge+jnrD+0);
231 vdwjidx0A = 2*vdwtype[jnrA+0];
232 vdwjidx0B = 2*vdwtype[jnrB+0];
233 vdwjidx0C = 2*vdwtype[jnrC+0];
234 vdwjidx0D = 2*vdwtype[jnrD+0];
236 fjx0 = _mm256_setzero_pd();
237 fjy0 = _mm256_setzero_pd();
238 fjz0 = _mm256_setzero_pd();
240 /**************************
241 * CALCULATE INTERACTIONS *
242 **************************/
244 r00 = _mm256_mul_pd(rsq00,rinv00);
246 /* Compute parameters for interactions between i and j atoms */
247 qq00 = _mm256_mul_pd(iq0,jq0);
248 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
249 vdwioffsetptr0+vdwjidx0B,
250 vdwioffsetptr0+vdwjidx0C,
251 vdwioffsetptr0+vdwjidx0D,
254 /* Calculate table index by multiplying r with table scale and truncate to integer */
255 rt = _mm256_mul_pd(r00,vftabscale);
256 vfitab = _mm256_cvttpd_epi32(rt);
257 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
258 vfitab = _mm_slli_epi32(vfitab,3);
260 /* EWALD ELECTROSTATICS */
262 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
263 ewrt = _mm256_mul_pd(r00,ewtabscale);
264 ewitab = _mm256_cvttpd_epi32(ewrt);
265 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
266 ewitab = _mm_slli_epi32(ewitab,2);
267 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
268 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
269 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
270 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
271 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
272 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
273 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
274 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(rinv00,velec));
275 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
277 /* CUBIC SPLINE TABLE DISPERSION */
278 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
279 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
280 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
281 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
282 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
283 Heps = _mm256_mul_pd(vfeps,H);
284 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
285 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
286 vvdw6 = _mm256_mul_pd(c6_00,VV);
287 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
288 fvdw6 = _mm256_mul_pd(c6_00,FF);
290 /* CUBIC SPLINE TABLE REPULSION */
291 vfitab = _mm_add_epi32(vfitab,ifour);
292 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
293 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
294 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
295 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
296 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
297 Heps = _mm256_mul_pd(vfeps,H);
298 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
299 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
300 vvdw12 = _mm256_mul_pd(c12_00,VV);
301 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
302 fvdw12 = _mm256_mul_pd(c12_00,FF);
303 vvdw = _mm256_add_pd(vvdw12,vvdw6);
304 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
306 /* Update potential sum for this i atom from the interaction with this j atom. */
307 velecsum = _mm256_add_pd(velecsum,velec);
308 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
310 fscal = _mm256_add_pd(felec,fvdw);
312 /* Calculate temporary vectorial force */
313 tx = _mm256_mul_pd(fscal,dx00);
314 ty = _mm256_mul_pd(fscal,dy00);
315 tz = _mm256_mul_pd(fscal,dz00);
317 /* Update vectorial force */
318 fix0 = _mm256_add_pd(fix0,tx);
319 fiy0 = _mm256_add_pd(fiy0,ty);
320 fiz0 = _mm256_add_pd(fiz0,tz);
322 fjx0 = _mm256_add_pd(fjx0,tx);
323 fjy0 = _mm256_add_pd(fjy0,ty);
324 fjz0 = _mm256_add_pd(fjz0,tz);
326 /**************************
327 * CALCULATE INTERACTIONS *
328 **************************/
330 r10 = _mm256_mul_pd(rsq10,rinv10);
332 /* Compute parameters for interactions between i and j atoms */
333 qq10 = _mm256_mul_pd(iq1,jq0);
335 /* EWALD ELECTROSTATICS */
337 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
338 ewrt = _mm256_mul_pd(r10,ewtabscale);
339 ewitab = _mm256_cvttpd_epi32(ewrt);
340 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
341 ewitab = _mm_slli_epi32(ewitab,2);
342 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
343 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
344 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
345 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
346 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
347 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
348 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
349 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(rinv10,velec));
350 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
352 /* Update potential sum for this i atom from the interaction with this j atom. */
353 velecsum = _mm256_add_pd(velecsum,velec);
357 /* Calculate temporary vectorial force */
358 tx = _mm256_mul_pd(fscal,dx10);
359 ty = _mm256_mul_pd(fscal,dy10);
360 tz = _mm256_mul_pd(fscal,dz10);
362 /* Update vectorial force */
363 fix1 = _mm256_add_pd(fix1,tx);
364 fiy1 = _mm256_add_pd(fiy1,ty);
365 fiz1 = _mm256_add_pd(fiz1,tz);
367 fjx0 = _mm256_add_pd(fjx0,tx);
368 fjy0 = _mm256_add_pd(fjy0,ty);
369 fjz0 = _mm256_add_pd(fjz0,tz);
371 /**************************
372 * CALCULATE INTERACTIONS *
373 **************************/
375 r20 = _mm256_mul_pd(rsq20,rinv20);
377 /* Compute parameters for interactions between i and j atoms */
378 qq20 = _mm256_mul_pd(iq2,jq0);
380 /* EWALD ELECTROSTATICS */
382 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
383 ewrt = _mm256_mul_pd(r20,ewtabscale);
384 ewitab = _mm256_cvttpd_epi32(ewrt);
385 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
386 ewitab = _mm_slli_epi32(ewitab,2);
387 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
388 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
389 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
390 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
391 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
392 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
393 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
394 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(rinv20,velec));
395 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
397 /* Update potential sum for this i atom from the interaction with this j atom. */
398 velecsum = _mm256_add_pd(velecsum,velec);
402 /* Calculate temporary vectorial force */
403 tx = _mm256_mul_pd(fscal,dx20);
404 ty = _mm256_mul_pd(fscal,dy20);
405 tz = _mm256_mul_pd(fscal,dz20);
407 /* Update vectorial force */
408 fix2 = _mm256_add_pd(fix2,tx);
409 fiy2 = _mm256_add_pd(fiy2,ty);
410 fiz2 = _mm256_add_pd(fiz2,tz);
412 fjx0 = _mm256_add_pd(fjx0,tx);
413 fjy0 = _mm256_add_pd(fjy0,ty);
414 fjz0 = _mm256_add_pd(fjz0,tz);
416 fjptrA = f+j_coord_offsetA;
417 fjptrB = f+j_coord_offsetB;
418 fjptrC = f+j_coord_offsetC;
419 fjptrD = f+j_coord_offsetD;
421 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
423 /* Inner loop uses 160 flops */
429 /* Get j neighbor index, and coordinate index */
430 jnrlistA = jjnr[jidx];
431 jnrlistB = jjnr[jidx+1];
432 jnrlistC = jjnr[jidx+2];
433 jnrlistD = jjnr[jidx+3];
434 /* Sign of each element will be negative for non-real atoms.
435 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
436 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
438 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
440 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
441 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
442 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
444 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
445 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
446 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
447 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
448 j_coord_offsetA = DIM*jnrA;
449 j_coord_offsetB = DIM*jnrB;
450 j_coord_offsetC = DIM*jnrC;
451 j_coord_offsetD = DIM*jnrD;
453 /* load j atom coordinates */
454 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
455 x+j_coord_offsetC,x+j_coord_offsetD,
458 /* Calculate displacement vector */
459 dx00 = _mm256_sub_pd(ix0,jx0);
460 dy00 = _mm256_sub_pd(iy0,jy0);
461 dz00 = _mm256_sub_pd(iz0,jz0);
462 dx10 = _mm256_sub_pd(ix1,jx0);
463 dy10 = _mm256_sub_pd(iy1,jy0);
464 dz10 = _mm256_sub_pd(iz1,jz0);
465 dx20 = _mm256_sub_pd(ix2,jx0);
466 dy20 = _mm256_sub_pd(iy2,jy0);
467 dz20 = _mm256_sub_pd(iz2,jz0);
469 /* Calculate squared distance and things based on it */
470 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
471 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
472 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
474 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
475 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
476 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
478 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
479 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
480 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
482 /* Load parameters for j particles */
483 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
484 charge+jnrC+0,charge+jnrD+0);
485 vdwjidx0A = 2*vdwtype[jnrA+0];
486 vdwjidx0B = 2*vdwtype[jnrB+0];
487 vdwjidx0C = 2*vdwtype[jnrC+0];
488 vdwjidx0D = 2*vdwtype[jnrD+0];
490 fjx0 = _mm256_setzero_pd();
491 fjy0 = _mm256_setzero_pd();
492 fjz0 = _mm256_setzero_pd();
494 /**************************
495 * CALCULATE INTERACTIONS *
496 **************************/
498 r00 = _mm256_mul_pd(rsq00,rinv00);
499 r00 = _mm256_andnot_pd(dummy_mask,r00);
501 /* Compute parameters for interactions between i and j atoms */
502 qq00 = _mm256_mul_pd(iq0,jq0);
503 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
504 vdwioffsetptr0+vdwjidx0B,
505 vdwioffsetptr0+vdwjidx0C,
506 vdwioffsetptr0+vdwjidx0D,
509 /* Calculate table index by multiplying r with table scale and truncate to integer */
510 rt = _mm256_mul_pd(r00,vftabscale);
511 vfitab = _mm256_cvttpd_epi32(rt);
512 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
513 vfitab = _mm_slli_epi32(vfitab,3);
515 /* EWALD ELECTROSTATICS */
517 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
518 ewrt = _mm256_mul_pd(r00,ewtabscale);
519 ewitab = _mm256_cvttpd_epi32(ewrt);
520 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
521 ewitab = _mm_slli_epi32(ewitab,2);
522 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
523 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
524 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
525 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
526 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
527 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
528 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
529 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(rinv00,velec));
530 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
532 /* CUBIC SPLINE TABLE DISPERSION */
533 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
534 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
535 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
536 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
537 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
538 Heps = _mm256_mul_pd(vfeps,H);
539 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
540 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
541 vvdw6 = _mm256_mul_pd(c6_00,VV);
542 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
543 fvdw6 = _mm256_mul_pd(c6_00,FF);
545 /* CUBIC SPLINE TABLE REPULSION */
546 vfitab = _mm_add_epi32(vfitab,ifour);
547 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
548 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
549 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
550 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
551 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
552 Heps = _mm256_mul_pd(vfeps,H);
553 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
554 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
555 vvdw12 = _mm256_mul_pd(c12_00,VV);
556 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
557 fvdw12 = _mm256_mul_pd(c12_00,FF);
558 vvdw = _mm256_add_pd(vvdw12,vvdw6);
559 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
561 /* Update potential sum for this i atom from the interaction with this j atom. */
562 velec = _mm256_andnot_pd(dummy_mask,velec);
563 velecsum = _mm256_add_pd(velecsum,velec);
564 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
565 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
567 fscal = _mm256_add_pd(felec,fvdw);
569 fscal = _mm256_andnot_pd(dummy_mask,fscal);
571 /* Calculate temporary vectorial force */
572 tx = _mm256_mul_pd(fscal,dx00);
573 ty = _mm256_mul_pd(fscal,dy00);
574 tz = _mm256_mul_pd(fscal,dz00);
576 /* Update vectorial force */
577 fix0 = _mm256_add_pd(fix0,tx);
578 fiy0 = _mm256_add_pd(fiy0,ty);
579 fiz0 = _mm256_add_pd(fiz0,tz);
581 fjx0 = _mm256_add_pd(fjx0,tx);
582 fjy0 = _mm256_add_pd(fjy0,ty);
583 fjz0 = _mm256_add_pd(fjz0,tz);
585 /**************************
586 * CALCULATE INTERACTIONS *
587 **************************/
589 r10 = _mm256_mul_pd(rsq10,rinv10);
590 r10 = _mm256_andnot_pd(dummy_mask,r10);
592 /* Compute parameters for interactions between i and j atoms */
593 qq10 = _mm256_mul_pd(iq1,jq0);
595 /* EWALD ELECTROSTATICS */
597 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
598 ewrt = _mm256_mul_pd(r10,ewtabscale);
599 ewitab = _mm256_cvttpd_epi32(ewrt);
600 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
601 ewitab = _mm_slli_epi32(ewitab,2);
602 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
603 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
604 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
605 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
606 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
607 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
608 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
609 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(rinv10,velec));
610 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
612 /* Update potential sum for this i atom from the interaction with this j atom. */
613 velec = _mm256_andnot_pd(dummy_mask,velec);
614 velecsum = _mm256_add_pd(velecsum,velec);
618 fscal = _mm256_andnot_pd(dummy_mask,fscal);
620 /* Calculate temporary vectorial force */
621 tx = _mm256_mul_pd(fscal,dx10);
622 ty = _mm256_mul_pd(fscal,dy10);
623 tz = _mm256_mul_pd(fscal,dz10);
625 /* Update vectorial force */
626 fix1 = _mm256_add_pd(fix1,tx);
627 fiy1 = _mm256_add_pd(fiy1,ty);
628 fiz1 = _mm256_add_pd(fiz1,tz);
630 fjx0 = _mm256_add_pd(fjx0,tx);
631 fjy0 = _mm256_add_pd(fjy0,ty);
632 fjz0 = _mm256_add_pd(fjz0,tz);
634 /**************************
635 * CALCULATE INTERACTIONS *
636 **************************/
638 r20 = _mm256_mul_pd(rsq20,rinv20);
639 r20 = _mm256_andnot_pd(dummy_mask,r20);
641 /* Compute parameters for interactions between i and j atoms */
642 qq20 = _mm256_mul_pd(iq2,jq0);
644 /* EWALD ELECTROSTATICS */
646 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
647 ewrt = _mm256_mul_pd(r20,ewtabscale);
648 ewitab = _mm256_cvttpd_epi32(ewrt);
649 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
650 ewitab = _mm_slli_epi32(ewitab,2);
651 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
652 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
653 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
654 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
655 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
656 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
657 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
658 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(rinv20,velec));
659 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
661 /* Update potential sum for this i atom from the interaction with this j atom. */
662 velec = _mm256_andnot_pd(dummy_mask,velec);
663 velecsum = _mm256_add_pd(velecsum,velec);
667 fscal = _mm256_andnot_pd(dummy_mask,fscal);
669 /* Calculate temporary vectorial force */
670 tx = _mm256_mul_pd(fscal,dx20);
671 ty = _mm256_mul_pd(fscal,dy20);
672 tz = _mm256_mul_pd(fscal,dz20);
674 /* Update vectorial force */
675 fix2 = _mm256_add_pd(fix2,tx);
676 fiy2 = _mm256_add_pd(fiy2,ty);
677 fiz2 = _mm256_add_pd(fiz2,tz);
679 fjx0 = _mm256_add_pd(fjx0,tx);
680 fjy0 = _mm256_add_pd(fjy0,ty);
681 fjz0 = _mm256_add_pd(fjz0,tz);
683 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
684 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
685 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
686 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
688 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
690 /* Inner loop uses 163 flops */
693 /* End of innermost loop */
695 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
696 f+i_coord_offset,fshift+i_shift_offset);
699 /* Update potential energies */
700 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
701 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
703 /* Increment number of inner iterations */
704 inneriter += j_index_end - j_index_start;
706 /* Outer loop uses 20 flops */
709 /* Increment number of outer iterations */
712 /* Update outer/inner flops */
714 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*163);
717 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW3P1_F_avx_256_double
718 * Electrostatics interaction: Ewald
719 * VdW interaction: CubicSplineTable
720 * Geometry: Water3-Particle
721 * Calculate force/pot: Force
724 nb_kernel_ElecEw_VdwCSTab_GeomW3P1_F_avx_256_double
725 (t_nblist * gmx_restrict nlist,
726 rvec * gmx_restrict xx,
727 rvec * gmx_restrict ff,
728 t_forcerec * gmx_restrict fr,
729 t_mdatoms * gmx_restrict mdatoms,
730 nb_kernel_data_t * gmx_restrict kernel_data,
731 t_nrnb * gmx_restrict nrnb)
733 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
734 * just 0 for non-waters.
735 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
736 * jnr indices corresponding to data put in the four positions in the SIMD register.
738 int i_shift_offset,i_coord_offset,outeriter,inneriter;
739 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
740 int jnrA,jnrB,jnrC,jnrD;
741 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
742 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
743 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
744 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
746 real *shiftvec,*fshift,*x,*f;
747 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
749 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
750 real * vdwioffsetptr0;
751 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
752 real * vdwioffsetptr1;
753 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
754 real * vdwioffsetptr2;
755 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
756 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
757 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
758 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
759 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
760 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
761 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
764 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
767 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
768 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
770 __m128i ifour = _mm_set1_epi32(4);
771 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
774 __m256d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
775 __m256d beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
777 __m256d dummy_mask,cutoff_mask;
778 __m128 tmpmask0,tmpmask1;
779 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
780 __m256d one = _mm256_set1_pd(1.0);
781 __m256d two = _mm256_set1_pd(2.0);
787 jindex = nlist->jindex;
789 shiftidx = nlist->shift;
791 shiftvec = fr->shift_vec[0];
792 fshift = fr->fshift[0];
793 facel = _mm256_set1_pd(fr->epsfac);
794 charge = mdatoms->chargeA;
795 nvdwtype = fr->ntype;
797 vdwtype = mdatoms->typeA;
799 vftab = kernel_data->table_vdw->data;
800 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
802 sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
803 beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
804 beta2 = _mm256_mul_pd(beta,beta);
805 beta3 = _mm256_mul_pd(beta,beta2);
807 ewtab = fr->ic->tabq_coul_F;
808 ewtabscale = _mm256_set1_pd(fr->ic->tabq_scale);
809 ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
811 /* Setup water-specific parameters */
812 inr = nlist->iinr[0];
813 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
814 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
815 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
816 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
818 /* Avoid stupid compiler warnings */
819 jnrA = jnrB = jnrC = jnrD = 0;
828 for(iidx=0;iidx<4*DIM;iidx++)
833 /* Start outer loop over neighborlists */
834 for(iidx=0; iidx<nri; iidx++)
836 /* Load shift vector for this list */
837 i_shift_offset = DIM*shiftidx[iidx];
839 /* Load limits for loop over neighbors */
840 j_index_start = jindex[iidx];
841 j_index_end = jindex[iidx+1];
843 /* Get outer coordinate index */
845 i_coord_offset = DIM*inr;
847 /* Load i particle coords and add shift vector */
848 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
849 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
851 fix0 = _mm256_setzero_pd();
852 fiy0 = _mm256_setzero_pd();
853 fiz0 = _mm256_setzero_pd();
854 fix1 = _mm256_setzero_pd();
855 fiy1 = _mm256_setzero_pd();
856 fiz1 = _mm256_setzero_pd();
857 fix2 = _mm256_setzero_pd();
858 fiy2 = _mm256_setzero_pd();
859 fiz2 = _mm256_setzero_pd();
861 /* Start inner kernel loop */
862 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
865 /* Get j neighbor index, and coordinate index */
870 j_coord_offsetA = DIM*jnrA;
871 j_coord_offsetB = DIM*jnrB;
872 j_coord_offsetC = DIM*jnrC;
873 j_coord_offsetD = DIM*jnrD;
875 /* load j atom coordinates */
876 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
877 x+j_coord_offsetC,x+j_coord_offsetD,
880 /* Calculate displacement vector */
881 dx00 = _mm256_sub_pd(ix0,jx0);
882 dy00 = _mm256_sub_pd(iy0,jy0);
883 dz00 = _mm256_sub_pd(iz0,jz0);
884 dx10 = _mm256_sub_pd(ix1,jx0);
885 dy10 = _mm256_sub_pd(iy1,jy0);
886 dz10 = _mm256_sub_pd(iz1,jz0);
887 dx20 = _mm256_sub_pd(ix2,jx0);
888 dy20 = _mm256_sub_pd(iy2,jy0);
889 dz20 = _mm256_sub_pd(iz2,jz0);
891 /* Calculate squared distance and things based on it */
892 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
893 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
894 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
896 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
897 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
898 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
900 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
901 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
902 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
904 /* Load parameters for j particles */
905 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
906 charge+jnrC+0,charge+jnrD+0);
907 vdwjidx0A = 2*vdwtype[jnrA+0];
908 vdwjidx0B = 2*vdwtype[jnrB+0];
909 vdwjidx0C = 2*vdwtype[jnrC+0];
910 vdwjidx0D = 2*vdwtype[jnrD+0];
912 fjx0 = _mm256_setzero_pd();
913 fjy0 = _mm256_setzero_pd();
914 fjz0 = _mm256_setzero_pd();
916 /**************************
917 * CALCULATE INTERACTIONS *
918 **************************/
920 r00 = _mm256_mul_pd(rsq00,rinv00);
922 /* Compute parameters for interactions between i and j atoms */
923 qq00 = _mm256_mul_pd(iq0,jq0);
924 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
925 vdwioffsetptr0+vdwjidx0B,
926 vdwioffsetptr0+vdwjidx0C,
927 vdwioffsetptr0+vdwjidx0D,
930 /* Calculate table index by multiplying r with table scale and truncate to integer */
931 rt = _mm256_mul_pd(r00,vftabscale);
932 vfitab = _mm256_cvttpd_epi32(rt);
933 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
934 vfitab = _mm_slli_epi32(vfitab,3);
936 /* EWALD ELECTROSTATICS */
938 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
939 ewrt = _mm256_mul_pd(r00,ewtabscale);
940 ewitab = _mm256_cvttpd_epi32(ewrt);
941 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
942 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
943 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
945 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
946 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
948 /* CUBIC SPLINE TABLE DISPERSION */
949 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
950 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
951 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
952 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
953 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
954 Heps = _mm256_mul_pd(vfeps,H);
955 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
956 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
957 fvdw6 = _mm256_mul_pd(c6_00,FF);
959 /* CUBIC SPLINE TABLE REPULSION */
960 vfitab = _mm_add_epi32(vfitab,ifour);
961 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
962 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
963 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
964 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
965 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
966 Heps = _mm256_mul_pd(vfeps,H);
967 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
968 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
969 fvdw12 = _mm256_mul_pd(c12_00,FF);
970 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
972 fscal = _mm256_add_pd(felec,fvdw);
974 /* Calculate temporary vectorial force */
975 tx = _mm256_mul_pd(fscal,dx00);
976 ty = _mm256_mul_pd(fscal,dy00);
977 tz = _mm256_mul_pd(fscal,dz00);
979 /* Update vectorial force */
980 fix0 = _mm256_add_pd(fix0,tx);
981 fiy0 = _mm256_add_pd(fiy0,ty);
982 fiz0 = _mm256_add_pd(fiz0,tz);
984 fjx0 = _mm256_add_pd(fjx0,tx);
985 fjy0 = _mm256_add_pd(fjy0,ty);
986 fjz0 = _mm256_add_pd(fjz0,tz);
988 /**************************
989 * CALCULATE INTERACTIONS *
990 **************************/
992 r10 = _mm256_mul_pd(rsq10,rinv10);
994 /* Compute parameters for interactions between i and j atoms */
995 qq10 = _mm256_mul_pd(iq1,jq0);
997 /* EWALD ELECTROSTATICS */
999 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1000 ewrt = _mm256_mul_pd(r10,ewtabscale);
1001 ewitab = _mm256_cvttpd_epi32(ewrt);
1002 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1003 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1004 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1006 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1007 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
1011 /* Calculate temporary vectorial force */
1012 tx = _mm256_mul_pd(fscal,dx10);
1013 ty = _mm256_mul_pd(fscal,dy10);
1014 tz = _mm256_mul_pd(fscal,dz10);
1016 /* Update vectorial force */
1017 fix1 = _mm256_add_pd(fix1,tx);
1018 fiy1 = _mm256_add_pd(fiy1,ty);
1019 fiz1 = _mm256_add_pd(fiz1,tz);
1021 fjx0 = _mm256_add_pd(fjx0,tx);
1022 fjy0 = _mm256_add_pd(fjy0,ty);
1023 fjz0 = _mm256_add_pd(fjz0,tz);
1025 /**************************
1026 * CALCULATE INTERACTIONS *
1027 **************************/
1029 r20 = _mm256_mul_pd(rsq20,rinv20);
1031 /* Compute parameters for interactions between i and j atoms */
1032 qq20 = _mm256_mul_pd(iq2,jq0);
1034 /* EWALD ELECTROSTATICS */
1036 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1037 ewrt = _mm256_mul_pd(r20,ewtabscale);
1038 ewitab = _mm256_cvttpd_epi32(ewrt);
1039 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1040 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1041 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1043 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1044 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
1048 /* Calculate temporary vectorial force */
1049 tx = _mm256_mul_pd(fscal,dx20);
1050 ty = _mm256_mul_pd(fscal,dy20);
1051 tz = _mm256_mul_pd(fscal,dz20);
1053 /* Update vectorial force */
1054 fix2 = _mm256_add_pd(fix2,tx);
1055 fiy2 = _mm256_add_pd(fiy2,ty);
1056 fiz2 = _mm256_add_pd(fiz2,tz);
1058 fjx0 = _mm256_add_pd(fjx0,tx);
1059 fjy0 = _mm256_add_pd(fjy0,ty);
1060 fjz0 = _mm256_add_pd(fjz0,tz);
1062 fjptrA = f+j_coord_offsetA;
1063 fjptrB = f+j_coord_offsetB;
1064 fjptrC = f+j_coord_offsetC;
1065 fjptrD = f+j_coord_offsetD;
1067 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1069 /* Inner loop uses 137 flops */
1072 if(jidx<j_index_end)
1075 /* Get j neighbor index, and coordinate index */
1076 jnrlistA = jjnr[jidx];
1077 jnrlistB = jjnr[jidx+1];
1078 jnrlistC = jjnr[jidx+2];
1079 jnrlistD = jjnr[jidx+3];
1080 /* Sign of each element will be negative for non-real atoms.
1081 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1082 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1084 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1086 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1087 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1088 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1090 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1091 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1092 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1093 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1094 j_coord_offsetA = DIM*jnrA;
1095 j_coord_offsetB = DIM*jnrB;
1096 j_coord_offsetC = DIM*jnrC;
1097 j_coord_offsetD = DIM*jnrD;
1099 /* load j atom coordinates */
1100 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1101 x+j_coord_offsetC,x+j_coord_offsetD,
1104 /* Calculate displacement vector */
1105 dx00 = _mm256_sub_pd(ix0,jx0);
1106 dy00 = _mm256_sub_pd(iy0,jy0);
1107 dz00 = _mm256_sub_pd(iz0,jz0);
1108 dx10 = _mm256_sub_pd(ix1,jx0);
1109 dy10 = _mm256_sub_pd(iy1,jy0);
1110 dz10 = _mm256_sub_pd(iz1,jz0);
1111 dx20 = _mm256_sub_pd(ix2,jx0);
1112 dy20 = _mm256_sub_pd(iy2,jy0);
1113 dz20 = _mm256_sub_pd(iz2,jz0);
1115 /* Calculate squared distance and things based on it */
1116 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1117 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1118 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1120 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1121 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1122 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1124 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
1125 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
1126 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
1128 /* Load parameters for j particles */
1129 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
1130 charge+jnrC+0,charge+jnrD+0);
1131 vdwjidx0A = 2*vdwtype[jnrA+0];
1132 vdwjidx0B = 2*vdwtype[jnrB+0];
1133 vdwjidx0C = 2*vdwtype[jnrC+0];
1134 vdwjidx0D = 2*vdwtype[jnrD+0];
1136 fjx0 = _mm256_setzero_pd();
1137 fjy0 = _mm256_setzero_pd();
1138 fjz0 = _mm256_setzero_pd();
1140 /**************************
1141 * CALCULATE INTERACTIONS *
1142 **************************/
1144 r00 = _mm256_mul_pd(rsq00,rinv00);
1145 r00 = _mm256_andnot_pd(dummy_mask,r00);
1147 /* Compute parameters for interactions between i and j atoms */
1148 qq00 = _mm256_mul_pd(iq0,jq0);
1149 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
1150 vdwioffsetptr0+vdwjidx0B,
1151 vdwioffsetptr0+vdwjidx0C,
1152 vdwioffsetptr0+vdwjidx0D,
1155 /* Calculate table index by multiplying r with table scale and truncate to integer */
1156 rt = _mm256_mul_pd(r00,vftabscale);
1157 vfitab = _mm256_cvttpd_epi32(rt);
1158 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1159 vfitab = _mm_slli_epi32(vfitab,3);
1161 /* EWALD ELECTROSTATICS */
1163 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1164 ewrt = _mm256_mul_pd(r00,ewtabscale);
1165 ewitab = _mm256_cvttpd_epi32(ewrt);
1166 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1167 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1168 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1170 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1171 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
1173 /* CUBIC SPLINE TABLE DISPERSION */
1174 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1175 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1176 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1177 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1178 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1179 Heps = _mm256_mul_pd(vfeps,H);
1180 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1181 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1182 fvdw6 = _mm256_mul_pd(c6_00,FF);
1184 /* CUBIC SPLINE TABLE REPULSION */
1185 vfitab = _mm_add_epi32(vfitab,ifour);
1186 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1187 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1188 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1189 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1190 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1191 Heps = _mm256_mul_pd(vfeps,H);
1192 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1193 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1194 fvdw12 = _mm256_mul_pd(c12_00,FF);
1195 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
1197 fscal = _mm256_add_pd(felec,fvdw);
1199 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1201 /* Calculate temporary vectorial force */
1202 tx = _mm256_mul_pd(fscal,dx00);
1203 ty = _mm256_mul_pd(fscal,dy00);
1204 tz = _mm256_mul_pd(fscal,dz00);
1206 /* Update vectorial force */
1207 fix0 = _mm256_add_pd(fix0,tx);
1208 fiy0 = _mm256_add_pd(fiy0,ty);
1209 fiz0 = _mm256_add_pd(fiz0,tz);
1211 fjx0 = _mm256_add_pd(fjx0,tx);
1212 fjy0 = _mm256_add_pd(fjy0,ty);
1213 fjz0 = _mm256_add_pd(fjz0,tz);
1215 /**************************
1216 * CALCULATE INTERACTIONS *
1217 **************************/
1219 r10 = _mm256_mul_pd(rsq10,rinv10);
1220 r10 = _mm256_andnot_pd(dummy_mask,r10);
1222 /* Compute parameters for interactions between i and j atoms */
1223 qq10 = _mm256_mul_pd(iq1,jq0);
1225 /* EWALD ELECTROSTATICS */
1227 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1228 ewrt = _mm256_mul_pd(r10,ewtabscale);
1229 ewitab = _mm256_cvttpd_epi32(ewrt);
1230 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1231 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1232 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1234 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1235 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
1239 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1241 /* Calculate temporary vectorial force */
1242 tx = _mm256_mul_pd(fscal,dx10);
1243 ty = _mm256_mul_pd(fscal,dy10);
1244 tz = _mm256_mul_pd(fscal,dz10);
1246 /* Update vectorial force */
1247 fix1 = _mm256_add_pd(fix1,tx);
1248 fiy1 = _mm256_add_pd(fiy1,ty);
1249 fiz1 = _mm256_add_pd(fiz1,tz);
1251 fjx0 = _mm256_add_pd(fjx0,tx);
1252 fjy0 = _mm256_add_pd(fjy0,ty);
1253 fjz0 = _mm256_add_pd(fjz0,tz);
1255 /**************************
1256 * CALCULATE INTERACTIONS *
1257 **************************/
1259 r20 = _mm256_mul_pd(rsq20,rinv20);
1260 r20 = _mm256_andnot_pd(dummy_mask,r20);
1262 /* Compute parameters for interactions between i and j atoms */
1263 qq20 = _mm256_mul_pd(iq2,jq0);
1265 /* EWALD ELECTROSTATICS */
1267 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1268 ewrt = _mm256_mul_pd(r20,ewtabscale);
1269 ewitab = _mm256_cvttpd_epi32(ewrt);
1270 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1271 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1272 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1274 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1275 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
1279 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1281 /* Calculate temporary vectorial force */
1282 tx = _mm256_mul_pd(fscal,dx20);
1283 ty = _mm256_mul_pd(fscal,dy20);
1284 tz = _mm256_mul_pd(fscal,dz20);
1286 /* Update vectorial force */
1287 fix2 = _mm256_add_pd(fix2,tx);
1288 fiy2 = _mm256_add_pd(fiy2,ty);
1289 fiz2 = _mm256_add_pd(fiz2,tz);
1291 fjx0 = _mm256_add_pd(fjx0,tx);
1292 fjy0 = _mm256_add_pd(fjy0,ty);
1293 fjz0 = _mm256_add_pd(fjz0,tz);
1295 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1296 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1297 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1298 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1300 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1302 /* Inner loop uses 140 flops */
1305 /* End of innermost loop */
1307 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1308 f+i_coord_offset,fshift+i_shift_offset);
1310 /* Increment number of inner iterations */
1311 inneriter += j_index_end - j_index_start;
1313 /* Outer loop uses 18 flops */
1316 /* Increment number of outer iterations */
1319 /* Update outer/inner flops */
1321 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*140);