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_ElecCSTab_VdwCSTab_GeomW4P1_VF_avx_256_double
38 * Electrostatics interaction: CubicSplineTable
39 * VdW interaction: CubicSplineTable
40 * Geometry: Water4-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_VF_avx_256_double
45 (t_nblist * gmx_restrict nlist,
46 rvec * gmx_restrict xx,
47 rvec * gmx_restrict ff,
48 t_forcerec * gmx_restrict fr,
49 t_mdatoms * gmx_restrict mdatoms,
50 nb_kernel_data_t * gmx_restrict kernel_data,
51 t_nrnb * gmx_restrict nrnb)
53 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
54 * just 0 for non-waters.
55 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
56 * jnr indices corresponding to data put in the four positions in the SIMD register.
58 int i_shift_offset,i_coord_offset,outeriter,inneriter;
59 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
60 int jnrA,jnrB,jnrC,jnrD;
61 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
62 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
63 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
64 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
66 real *shiftvec,*fshift,*x,*f;
67 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
69 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
70 real * vdwioffsetptr0;
71 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
72 real * vdwioffsetptr1;
73 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
74 real * vdwioffsetptr2;
75 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
76 real * vdwioffsetptr3;
77 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
78 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
79 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
80 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
81 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
82 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
83 __m256d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
84 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
87 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
90 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
91 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
93 __m128i ifour = _mm_set1_epi32(4);
94 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
96 __m256d dummy_mask,cutoff_mask;
97 __m128 tmpmask0,tmpmask1;
98 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
99 __m256d one = _mm256_set1_pd(1.0);
100 __m256d two = _mm256_set1_pd(2.0);
106 jindex = nlist->jindex;
108 shiftidx = nlist->shift;
110 shiftvec = fr->shift_vec[0];
111 fshift = fr->fshift[0];
112 facel = _mm256_set1_pd(fr->epsfac);
113 charge = mdatoms->chargeA;
114 nvdwtype = fr->ntype;
116 vdwtype = mdatoms->typeA;
118 vftab = kernel_data->table_elec_vdw->data;
119 vftabscale = _mm256_set1_pd(kernel_data->table_elec_vdw->scale);
121 /* Setup water-specific parameters */
122 inr = nlist->iinr[0];
123 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
124 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
125 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
126 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
128 /* Avoid stupid compiler warnings */
129 jnrA = jnrB = jnrC = jnrD = 0;
138 for(iidx=0;iidx<4*DIM;iidx++)
143 /* Start outer loop over neighborlists */
144 for(iidx=0; iidx<nri; iidx++)
146 /* Load shift vector for this list */
147 i_shift_offset = DIM*shiftidx[iidx];
149 /* Load limits for loop over neighbors */
150 j_index_start = jindex[iidx];
151 j_index_end = jindex[iidx+1];
153 /* Get outer coordinate index */
155 i_coord_offset = DIM*inr;
157 /* Load i particle coords and add shift vector */
158 gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
159 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
161 fix0 = _mm256_setzero_pd();
162 fiy0 = _mm256_setzero_pd();
163 fiz0 = _mm256_setzero_pd();
164 fix1 = _mm256_setzero_pd();
165 fiy1 = _mm256_setzero_pd();
166 fiz1 = _mm256_setzero_pd();
167 fix2 = _mm256_setzero_pd();
168 fiy2 = _mm256_setzero_pd();
169 fiz2 = _mm256_setzero_pd();
170 fix3 = _mm256_setzero_pd();
171 fiy3 = _mm256_setzero_pd();
172 fiz3 = _mm256_setzero_pd();
174 /* Reset potential sums */
175 velecsum = _mm256_setzero_pd();
176 vvdwsum = _mm256_setzero_pd();
178 /* Start inner kernel loop */
179 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
182 /* Get j neighbor index, and coordinate index */
187 j_coord_offsetA = DIM*jnrA;
188 j_coord_offsetB = DIM*jnrB;
189 j_coord_offsetC = DIM*jnrC;
190 j_coord_offsetD = DIM*jnrD;
192 /* load j atom coordinates */
193 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
194 x+j_coord_offsetC,x+j_coord_offsetD,
197 /* Calculate displacement vector */
198 dx00 = _mm256_sub_pd(ix0,jx0);
199 dy00 = _mm256_sub_pd(iy0,jy0);
200 dz00 = _mm256_sub_pd(iz0,jz0);
201 dx10 = _mm256_sub_pd(ix1,jx0);
202 dy10 = _mm256_sub_pd(iy1,jy0);
203 dz10 = _mm256_sub_pd(iz1,jz0);
204 dx20 = _mm256_sub_pd(ix2,jx0);
205 dy20 = _mm256_sub_pd(iy2,jy0);
206 dz20 = _mm256_sub_pd(iz2,jz0);
207 dx30 = _mm256_sub_pd(ix3,jx0);
208 dy30 = _mm256_sub_pd(iy3,jy0);
209 dz30 = _mm256_sub_pd(iz3,jz0);
211 /* Calculate squared distance and things based on it */
212 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
213 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
214 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
215 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
217 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
218 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
219 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
220 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
222 /* Load parameters for j particles */
223 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
224 charge+jnrC+0,charge+jnrD+0);
225 vdwjidx0A = 2*vdwtype[jnrA+0];
226 vdwjidx0B = 2*vdwtype[jnrB+0];
227 vdwjidx0C = 2*vdwtype[jnrC+0];
228 vdwjidx0D = 2*vdwtype[jnrD+0];
230 fjx0 = _mm256_setzero_pd();
231 fjy0 = _mm256_setzero_pd();
232 fjz0 = _mm256_setzero_pd();
234 /**************************
235 * CALCULATE INTERACTIONS *
236 **************************/
238 r00 = _mm256_mul_pd(rsq00,rinv00);
240 /* Compute parameters for interactions between i and j atoms */
241 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
242 vdwioffsetptr0+vdwjidx0B,
243 vdwioffsetptr0+vdwjidx0C,
244 vdwioffsetptr0+vdwjidx0D,
247 /* Calculate table index by multiplying r with table scale and truncate to integer */
248 rt = _mm256_mul_pd(r00,vftabscale);
249 vfitab = _mm256_cvttpd_epi32(rt);
250 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
251 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
253 /* CUBIC SPLINE TABLE DISPERSION */
254 vfitab = _mm_add_epi32(vfitab,ifour);
255 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
256 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
257 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
258 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
259 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
260 Heps = _mm256_mul_pd(vfeps,H);
261 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
262 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
263 vvdw6 = _mm256_mul_pd(c6_00,VV);
264 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
265 fvdw6 = _mm256_mul_pd(c6_00,FF);
267 /* CUBIC SPLINE TABLE REPULSION */
268 vfitab = _mm_add_epi32(vfitab,ifour);
269 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
270 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
271 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
272 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
273 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
274 Heps = _mm256_mul_pd(vfeps,H);
275 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
276 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
277 vvdw12 = _mm256_mul_pd(c12_00,VV);
278 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
279 fvdw12 = _mm256_mul_pd(c12_00,FF);
280 vvdw = _mm256_add_pd(vvdw12,vvdw6);
281 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
283 /* Update potential sum for this i atom from the interaction with this j atom. */
284 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
288 /* Calculate temporary vectorial force */
289 tx = _mm256_mul_pd(fscal,dx00);
290 ty = _mm256_mul_pd(fscal,dy00);
291 tz = _mm256_mul_pd(fscal,dz00);
293 /* Update vectorial force */
294 fix0 = _mm256_add_pd(fix0,tx);
295 fiy0 = _mm256_add_pd(fiy0,ty);
296 fiz0 = _mm256_add_pd(fiz0,tz);
298 fjx0 = _mm256_add_pd(fjx0,tx);
299 fjy0 = _mm256_add_pd(fjy0,ty);
300 fjz0 = _mm256_add_pd(fjz0,tz);
302 /**************************
303 * CALCULATE INTERACTIONS *
304 **************************/
306 r10 = _mm256_mul_pd(rsq10,rinv10);
308 /* Compute parameters for interactions between i and j atoms */
309 qq10 = _mm256_mul_pd(iq1,jq0);
311 /* Calculate table index by multiplying r with table scale and truncate to integer */
312 rt = _mm256_mul_pd(r10,vftabscale);
313 vfitab = _mm256_cvttpd_epi32(rt);
314 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
315 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
317 /* CUBIC SPLINE TABLE ELECTROSTATICS */
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 velec = _mm256_mul_pd(qq10,VV);
327 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
328 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
330 /* Update potential sum for this i atom from the interaction with this j atom. */
331 velecsum = _mm256_add_pd(velecsum,velec);
335 /* Calculate temporary vectorial force */
336 tx = _mm256_mul_pd(fscal,dx10);
337 ty = _mm256_mul_pd(fscal,dy10);
338 tz = _mm256_mul_pd(fscal,dz10);
340 /* Update vectorial force */
341 fix1 = _mm256_add_pd(fix1,tx);
342 fiy1 = _mm256_add_pd(fiy1,ty);
343 fiz1 = _mm256_add_pd(fiz1,tz);
345 fjx0 = _mm256_add_pd(fjx0,tx);
346 fjy0 = _mm256_add_pd(fjy0,ty);
347 fjz0 = _mm256_add_pd(fjz0,tz);
349 /**************************
350 * CALCULATE INTERACTIONS *
351 **************************/
353 r20 = _mm256_mul_pd(rsq20,rinv20);
355 /* Compute parameters for interactions between i and j atoms */
356 qq20 = _mm256_mul_pd(iq2,jq0);
358 /* Calculate table index by multiplying r with table scale and truncate to integer */
359 rt = _mm256_mul_pd(r20,vftabscale);
360 vfitab = _mm256_cvttpd_epi32(rt);
361 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
362 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
364 /* CUBIC SPLINE TABLE ELECTROSTATICS */
365 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
366 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
367 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
368 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
369 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
370 Heps = _mm256_mul_pd(vfeps,H);
371 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
372 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
373 velec = _mm256_mul_pd(qq20,VV);
374 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
375 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
377 /* Update potential sum for this i atom from the interaction with this j atom. */
378 velecsum = _mm256_add_pd(velecsum,velec);
382 /* Calculate temporary vectorial force */
383 tx = _mm256_mul_pd(fscal,dx20);
384 ty = _mm256_mul_pd(fscal,dy20);
385 tz = _mm256_mul_pd(fscal,dz20);
387 /* Update vectorial force */
388 fix2 = _mm256_add_pd(fix2,tx);
389 fiy2 = _mm256_add_pd(fiy2,ty);
390 fiz2 = _mm256_add_pd(fiz2,tz);
392 fjx0 = _mm256_add_pd(fjx0,tx);
393 fjy0 = _mm256_add_pd(fjy0,ty);
394 fjz0 = _mm256_add_pd(fjz0,tz);
396 /**************************
397 * CALCULATE INTERACTIONS *
398 **************************/
400 r30 = _mm256_mul_pd(rsq30,rinv30);
402 /* Compute parameters for interactions between i and j atoms */
403 qq30 = _mm256_mul_pd(iq3,jq0);
405 /* Calculate table index by multiplying r with table scale and truncate to integer */
406 rt = _mm256_mul_pd(r30,vftabscale);
407 vfitab = _mm256_cvttpd_epi32(rt);
408 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
409 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
411 /* CUBIC SPLINE TABLE ELECTROSTATICS */
412 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
413 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
414 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
415 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
416 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
417 Heps = _mm256_mul_pd(vfeps,H);
418 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
419 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
420 velec = _mm256_mul_pd(qq30,VV);
421 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
422 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq30,FF),_mm256_mul_pd(vftabscale,rinv30)));
424 /* Update potential sum for this i atom from the interaction with this j atom. */
425 velecsum = _mm256_add_pd(velecsum,velec);
429 /* Calculate temporary vectorial force */
430 tx = _mm256_mul_pd(fscal,dx30);
431 ty = _mm256_mul_pd(fscal,dy30);
432 tz = _mm256_mul_pd(fscal,dz30);
434 /* Update vectorial force */
435 fix3 = _mm256_add_pd(fix3,tx);
436 fiy3 = _mm256_add_pd(fiy3,ty);
437 fiz3 = _mm256_add_pd(fiz3,tz);
439 fjx0 = _mm256_add_pd(fjx0,tx);
440 fjy0 = _mm256_add_pd(fjy0,ty);
441 fjz0 = _mm256_add_pd(fjz0,tz);
443 fjptrA = f+j_coord_offsetA;
444 fjptrB = f+j_coord_offsetB;
445 fjptrC = f+j_coord_offsetC;
446 fjptrD = f+j_coord_offsetD;
448 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
450 /* Inner loop uses 188 flops */
456 /* Get j neighbor index, and coordinate index */
457 jnrlistA = jjnr[jidx];
458 jnrlistB = jjnr[jidx+1];
459 jnrlistC = jjnr[jidx+2];
460 jnrlistD = jjnr[jidx+3];
461 /* Sign of each element will be negative for non-real atoms.
462 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
463 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
465 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
467 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
468 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
469 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
471 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
472 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
473 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
474 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
475 j_coord_offsetA = DIM*jnrA;
476 j_coord_offsetB = DIM*jnrB;
477 j_coord_offsetC = DIM*jnrC;
478 j_coord_offsetD = DIM*jnrD;
480 /* load j atom coordinates */
481 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
482 x+j_coord_offsetC,x+j_coord_offsetD,
485 /* Calculate displacement vector */
486 dx00 = _mm256_sub_pd(ix0,jx0);
487 dy00 = _mm256_sub_pd(iy0,jy0);
488 dz00 = _mm256_sub_pd(iz0,jz0);
489 dx10 = _mm256_sub_pd(ix1,jx0);
490 dy10 = _mm256_sub_pd(iy1,jy0);
491 dz10 = _mm256_sub_pd(iz1,jz0);
492 dx20 = _mm256_sub_pd(ix2,jx0);
493 dy20 = _mm256_sub_pd(iy2,jy0);
494 dz20 = _mm256_sub_pd(iz2,jz0);
495 dx30 = _mm256_sub_pd(ix3,jx0);
496 dy30 = _mm256_sub_pd(iy3,jy0);
497 dz30 = _mm256_sub_pd(iz3,jz0);
499 /* Calculate squared distance and things based on it */
500 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
501 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
502 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
503 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
505 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
506 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
507 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
508 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
510 /* Load parameters for j particles */
511 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
512 charge+jnrC+0,charge+jnrD+0);
513 vdwjidx0A = 2*vdwtype[jnrA+0];
514 vdwjidx0B = 2*vdwtype[jnrB+0];
515 vdwjidx0C = 2*vdwtype[jnrC+0];
516 vdwjidx0D = 2*vdwtype[jnrD+0];
518 fjx0 = _mm256_setzero_pd();
519 fjy0 = _mm256_setzero_pd();
520 fjz0 = _mm256_setzero_pd();
522 /**************************
523 * CALCULATE INTERACTIONS *
524 **************************/
526 r00 = _mm256_mul_pd(rsq00,rinv00);
527 r00 = _mm256_andnot_pd(dummy_mask,r00);
529 /* Compute parameters for interactions between i and j atoms */
530 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
531 vdwioffsetptr0+vdwjidx0B,
532 vdwioffsetptr0+vdwjidx0C,
533 vdwioffsetptr0+vdwjidx0D,
536 /* Calculate table index by multiplying r with table scale and truncate to integer */
537 rt = _mm256_mul_pd(r00,vftabscale);
538 vfitab = _mm256_cvttpd_epi32(rt);
539 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
540 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
542 /* CUBIC SPLINE TABLE DISPERSION */
543 vfitab = _mm_add_epi32(vfitab,ifour);
544 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
545 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
546 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
547 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
548 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
549 Heps = _mm256_mul_pd(vfeps,H);
550 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
551 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
552 vvdw6 = _mm256_mul_pd(c6_00,VV);
553 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
554 fvdw6 = _mm256_mul_pd(c6_00,FF);
556 /* CUBIC SPLINE TABLE REPULSION */
557 vfitab = _mm_add_epi32(vfitab,ifour);
558 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
559 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
560 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
561 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
562 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
563 Heps = _mm256_mul_pd(vfeps,H);
564 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
565 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
566 vvdw12 = _mm256_mul_pd(c12_00,VV);
567 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
568 fvdw12 = _mm256_mul_pd(c12_00,FF);
569 vvdw = _mm256_add_pd(vvdw12,vvdw6);
570 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
572 /* Update potential sum for this i atom from the interaction with this j atom. */
573 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
574 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
578 fscal = _mm256_andnot_pd(dummy_mask,fscal);
580 /* Calculate temporary vectorial force */
581 tx = _mm256_mul_pd(fscal,dx00);
582 ty = _mm256_mul_pd(fscal,dy00);
583 tz = _mm256_mul_pd(fscal,dz00);
585 /* Update vectorial force */
586 fix0 = _mm256_add_pd(fix0,tx);
587 fiy0 = _mm256_add_pd(fiy0,ty);
588 fiz0 = _mm256_add_pd(fiz0,tz);
590 fjx0 = _mm256_add_pd(fjx0,tx);
591 fjy0 = _mm256_add_pd(fjy0,ty);
592 fjz0 = _mm256_add_pd(fjz0,tz);
594 /**************************
595 * CALCULATE INTERACTIONS *
596 **************************/
598 r10 = _mm256_mul_pd(rsq10,rinv10);
599 r10 = _mm256_andnot_pd(dummy_mask,r10);
601 /* Compute parameters for interactions between i and j atoms */
602 qq10 = _mm256_mul_pd(iq1,jq0);
604 /* Calculate table index by multiplying r with table scale and truncate to integer */
605 rt = _mm256_mul_pd(r10,vftabscale);
606 vfitab = _mm256_cvttpd_epi32(rt);
607 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
608 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
610 /* CUBIC SPLINE TABLE ELECTROSTATICS */
611 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
612 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
613 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
614 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
615 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
616 Heps = _mm256_mul_pd(vfeps,H);
617 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
618 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
619 velec = _mm256_mul_pd(qq10,VV);
620 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
621 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
623 /* Update potential sum for this i atom from the interaction with this j atom. */
624 velec = _mm256_andnot_pd(dummy_mask,velec);
625 velecsum = _mm256_add_pd(velecsum,velec);
629 fscal = _mm256_andnot_pd(dummy_mask,fscal);
631 /* Calculate temporary vectorial force */
632 tx = _mm256_mul_pd(fscal,dx10);
633 ty = _mm256_mul_pd(fscal,dy10);
634 tz = _mm256_mul_pd(fscal,dz10);
636 /* Update vectorial force */
637 fix1 = _mm256_add_pd(fix1,tx);
638 fiy1 = _mm256_add_pd(fiy1,ty);
639 fiz1 = _mm256_add_pd(fiz1,tz);
641 fjx0 = _mm256_add_pd(fjx0,tx);
642 fjy0 = _mm256_add_pd(fjy0,ty);
643 fjz0 = _mm256_add_pd(fjz0,tz);
645 /**************************
646 * CALCULATE INTERACTIONS *
647 **************************/
649 r20 = _mm256_mul_pd(rsq20,rinv20);
650 r20 = _mm256_andnot_pd(dummy_mask,r20);
652 /* Compute parameters for interactions between i and j atoms */
653 qq20 = _mm256_mul_pd(iq2,jq0);
655 /* Calculate table index by multiplying r with table scale and truncate to integer */
656 rt = _mm256_mul_pd(r20,vftabscale);
657 vfitab = _mm256_cvttpd_epi32(rt);
658 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
659 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
661 /* CUBIC SPLINE TABLE ELECTROSTATICS */
662 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
663 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
664 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
665 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
666 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
667 Heps = _mm256_mul_pd(vfeps,H);
668 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
669 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
670 velec = _mm256_mul_pd(qq20,VV);
671 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
672 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
674 /* Update potential sum for this i atom from the interaction with this j atom. */
675 velec = _mm256_andnot_pd(dummy_mask,velec);
676 velecsum = _mm256_add_pd(velecsum,velec);
680 fscal = _mm256_andnot_pd(dummy_mask,fscal);
682 /* Calculate temporary vectorial force */
683 tx = _mm256_mul_pd(fscal,dx20);
684 ty = _mm256_mul_pd(fscal,dy20);
685 tz = _mm256_mul_pd(fscal,dz20);
687 /* Update vectorial force */
688 fix2 = _mm256_add_pd(fix2,tx);
689 fiy2 = _mm256_add_pd(fiy2,ty);
690 fiz2 = _mm256_add_pd(fiz2,tz);
692 fjx0 = _mm256_add_pd(fjx0,tx);
693 fjy0 = _mm256_add_pd(fjy0,ty);
694 fjz0 = _mm256_add_pd(fjz0,tz);
696 /**************************
697 * CALCULATE INTERACTIONS *
698 **************************/
700 r30 = _mm256_mul_pd(rsq30,rinv30);
701 r30 = _mm256_andnot_pd(dummy_mask,r30);
703 /* Compute parameters for interactions between i and j atoms */
704 qq30 = _mm256_mul_pd(iq3,jq0);
706 /* Calculate table index by multiplying r with table scale and truncate to integer */
707 rt = _mm256_mul_pd(r30,vftabscale);
708 vfitab = _mm256_cvttpd_epi32(rt);
709 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
710 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
712 /* CUBIC SPLINE TABLE ELECTROSTATICS */
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 velec = _mm256_mul_pd(qq30,VV);
722 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
723 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq30,FF),_mm256_mul_pd(vftabscale,rinv30)));
725 /* Update potential sum for this i atom from the interaction with this j atom. */
726 velec = _mm256_andnot_pd(dummy_mask,velec);
727 velecsum = _mm256_add_pd(velecsum,velec);
731 fscal = _mm256_andnot_pd(dummy_mask,fscal);
733 /* Calculate temporary vectorial force */
734 tx = _mm256_mul_pd(fscal,dx30);
735 ty = _mm256_mul_pd(fscal,dy30);
736 tz = _mm256_mul_pd(fscal,dz30);
738 /* Update vectorial force */
739 fix3 = _mm256_add_pd(fix3,tx);
740 fiy3 = _mm256_add_pd(fiy3,ty);
741 fiz3 = _mm256_add_pd(fiz3,tz);
743 fjx0 = _mm256_add_pd(fjx0,tx);
744 fjy0 = _mm256_add_pd(fjy0,ty);
745 fjz0 = _mm256_add_pd(fjz0,tz);
747 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
748 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
749 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
750 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
752 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
754 /* Inner loop uses 192 flops */
757 /* End of innermost loop */
759 gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
760 f+i_coord_offset,fshift+i_shift_offset);
763 /* Update potential energies */
764 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
765 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
767 /* Increment number of inner iterations */
768 inneriter += j_index_end - j_index_start;
770 /* Outer loop uses 26 flops */
773 /* Increment number of outer iterations */
776 /* Update outer/inner flops */
778 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*192);
781 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_F_avx_256_double
782 * Electrostatics interaction: CubicSplineTable
783 * VdW interaction: CubicSplineTable
784 * Geometry: Water4-Particle
785 * Calculate force/pot: Force
788 nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_F_avx_256_double
789 (t_nblist * gmx_restrict nlist,
790 rvec * gmx_restrict xx,
791 rvec * gmx_restrict ff,
792 t_forcerec * gmx_restrict fr,
793 t_mdatoms * gmx_restrict mdatoms,
794 nb_kernel_data_t * gmx_restrict kernel_data,
795 t_nrnb * gmx_restrict nrnb)
797 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
798 * just 0 for non-waters.
799 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
800 * jnr indices corresponding to data put in the four positions in the SIMD register.
802 int i_shift_offset,i_coord_offset,outeriter,inneriter;
803 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
804 int jnrA,jnrB,jnrC,jnrD;
805 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
806 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
807 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
808 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
810 real *shiftvec,*fshift,*x,*f;
811 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
813 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
814 real * vdwioffsetptr0;
815 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
816 real * vdwioffsetptr1;
817 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
818 real * vdwioffsetptr2;
819 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
820 real * vdwioffsetptr3;
821 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
822 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
823 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
824 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
825 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
826 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
827 __m256d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
828 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
831 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
834 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
835 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
837 __m128i ifour = _mm_set1_epi32(4);
838 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
840 __m256d dummy_mask,cutoff_mask;
841 __m128 tmpmask0,tmpmask1;
842 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
843 __m256d one = _mm256_set1_pd(1.0);
844 __m256d two = _mm256_set1_pd(2.0);
850 jindex = nlist->jindex;
852 shiftidx = nlist->shift;
854 shiftvec = fr->shift_vec[0];
855 fshift = fr->fshift[0];
856 facel = _mm256_set1_pd(fr->epsfac);
857 charge = mdatoms->chargeA;
858 nvdwtype = fr->ntype;
860 vdwtype = mdatoms->typeA;
862 vftab = kernel_data->table_elec_vdw->data;
863 vftabscale = _mm256_set1_pd(kernel_data->table_elec_vdw->scale);
865 /* Setup water-specific parameters */
866 inr = nlist->iinr[0];
867 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
868 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
869 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
870 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
872 /* Avoid stupid compiler warnings */
873 jnrA = jnrB = jnrC = jnrD = 0;
882 for(iidx=0;iidx<4*DIM;iidx++)
887 /* Start outer loop over neighborlists */
888 for(iidx=0; iidx<nri; iidx++)
890 /* Load shift vector for this list */
891 i_shift_offset = DIM*shiftidx[iidx];
893 /* Load limits for loop over neighbors */
894 j_index_start = jindex[iidx];
895 j_index_end = jindex[iidx+1];
897 /* Get outer coordinate index */
899 i_coord_offset = DIM*inr;
901 /* Load i particle coords and add shift vector */
902 gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
903 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
905 fix0 = _mm256_setzero_pd();
906 fiy0 = _mm256_setzero_pd();
907 fiz0 = _mm256_setzero_pd();
908 fix1 = _mm256_setzero_pd();
909 fiy1 = _mm256_setzero_pd();
910 fiz1 = _mm256_setzero_pd();
911 fix2 = _mm256_setzero_pd();
912 fiy2 = _mm256_setzero_pd();
913 fiz2 = _mm256_setzero_pd();
914 fix3 = _mm256_setzero_pd();
915 fiy3 = _mm256_setzero_pd();
916 fiz3 = _mm256_setzero_pd();
918 /* Start inner kernel loop */
919 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
922 /* Get j neighbor index, and coordinate index */
927 j_coord_offsetA = DIM*jnrA;
928 j_coord_offsetB = DIM*jnrB;
929 j_coord_offsetC = DIM*jnrC;
930 j_coord_offsetD = DIM*jnrD;
932 /* load j atom coordinates */
933 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
934 x+j_coord_offsetC,x+j_coord_offsetD,
937 /* Calculate displacement vector */
938 dx00 = _mm256_sub_pd(ix0,jx0);
939 dy00 = _mm256_sub_pd(iy0,jy0);
940 dz00 = _mm256_sub_pd(iz0,jz0);
941 dx10 = _mm256_sub_pd(ix1,jx0);
942 dy10 = _mm256_sub_pd(iy1,jy0);
943 dz10 = _mm256_sub_pd(iz1,jz0);
944 dx20 = _mm256_sub_pd(ix2,jx0);
945 dy20 = _mm256_sub_pd(iy2,jy0);
946 dz20 = _mm256_sub_pd(iz2,jz0);
947 dx30 = _mm256_sub_pd(ix3,jx0);
948 dy30 = _mm256_sub_pd(iy3,jy0);
949 dz30 = _mm256_sub_pd(iz3,jz0);
951 /* Calculate squared distance and things based on it */
952 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
953 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
954 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
955 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
957 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
958 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
959 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
960 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
962 /* Load parameters for j particles */
963 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
964 charge+jnrC+0,charge+jnrD+0);
965 vdwjidx0A = 2*vdwtype[jnrA+0];
966 vdwjidx0B = 2*vdwtype[jnrB+0];
967 vdwjidx0C = 2*vdwtype[jnrC+0];
968 vdwjidx0D = 2*vdwtype[jnrD+0];
970 fjx0 = _mm256_setzero_pd();
971 fjy0 = _mm256_setzero_pd();
972 fjz0 = _mm256_setzero_pd();
974 /**************************
975 * CALCULATE INTERACTIONS *
976 **************************/
978 r00 = _mm256_mul_pd(rsq00,rinv00);
980 /* Compute parameters for interactions between i and j atoms */
981 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
982 vdwioffsetptr0+vdwjidx0B,
983 vdwioffsetptr0+vdwjidx0C,
984 vdwioffsetptr0+vdwjidx0D,
987 /* Calculate table index by multiplying r with table scale and truncate to integer */
988 rt = _mm256_mul_pd(r00,vftabscale);
989 vfitab = _mm256_cvttpd_epi32(rt);
990 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
991 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
993 /* CUBIC SPLINE TABLE DISPERSION */
994 vfitab = _mm_add_epi32(vfitab,ifour);
995 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
996 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
997 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
998 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
999 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1000 Heps = _mm256_mul_pd(vfeps,H);
1001 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1002 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1003 fvdw6 = _mm256_mul_pd(c6_00,FF);
1005 /* CUBIC SPLINE TABLE REPULSION */
1006 vfitab = _mm_add_epi32(vfitab,ifour);
1007 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1008 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1009 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1010 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1011 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1012 Heps = _mm256_mul_pd(vfeps,H);
1013 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1014 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1015 fvdw12 = _mm256_mul_pd(c12_00,FF);
1016 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
1020 /* Calculate temporary vectorial force */
1021 tx = _mm256_mul_pd(fscal,dx00);
1022 ty = _mm256_mul_pd(fscal,dy00);
1023 tz = _mm256_mul_pd(fscal,dz00);
1025 /* Update vectorial force */
1026 fix0 = _mm256_add_pd(fix0,tx);
1027 fiy0 = _mm256_add_pd(fiy0,ty);
1028 fiz0 = _mm256_add_pd(fiz0,tz);
1030 fjx0 = _mm256_add_pd(fjx0,tx);
1031 fjy0 = _mm256_add_pd(fjy0,ty);
1032 fjz0 = _mm256_add_pd(fjz0,tz);
1034 /**************************
1035 * CALCULATE INTERACTIONS *
1036 **************************/
1038 r10 = _mm256_mul_pd(rsq10,rinv10);
1040 /* Compute parameters for interactions between i and j atoms */
1041 qq10 = _mm256_mul_pd(iq1,jq0);
1043 /* Calculate table index by multiplying r with table scale and truncate to integer */
1044 rt = _mm256_mul_pd(r10,vftabscale);
1045 vfitab = _mm256_cvttpd_epi32(rt);
1046 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1047 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1049 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1050 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1051 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1052 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1053 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1054 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1055 Heps = _mm256_mul_pd(vfeps,H);
1056 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1057 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1058 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
1062 /* Calculate temporary vectorial force */
1063 tx = _mm256_mul_pd(fscal,dx10);
1064 ty = _mm256_mul_pd(fscal,dy10);
1065 tz = _mm256_mul_pd(fscal,dz10);
1067 /* Update vectorial force */
1068 fix1 = _mm256_add_pd(fix1,tx);
1069 fiy1 = _mm256_add_pd(fiy1,ty);
1070 fiz1 = _mm256_add_pd(fiz1,tz);
1072 fjx0 = _mm256_add_pd(fjx0,tx);
1073 fjy0 = _mm256_add_pd(fjy0,ty);
1074 fjz0 = _mm256_add_pd(fjz0,tz);
1076 /**************************
1077 * CALCULATE INTERACTIONS *
1078 **************************/
1080 r20 = _mm256_mul_pd(rsq20,rinv20);
1082 /* Compute parameters for interactions between i and j atoms */
1083 qq20 = _mm256_mul_pd(iq2,jq0);
1085 /* Calculate table index by multiplying r with table scale and truncate to integer */
1086 rt = _mm256_mul_pd(r20,vftabscale);
1087 vfitab = _mm256_cvttpd_epi32(rt);
1088 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1089 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1091 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1092 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1093 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1094 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1095 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1096 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1097 Heps = _mm256_mul_pd(vfeps,H);
1098 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1099 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1100 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
1104 /* Calculate temporary vectorial force */
1105 tx = _mm256_mul_pd(fscal,dx20);
1106 ty = _mm256_mul_pd(fscal,dy20);
1107 tz = _mm256_mul_pd(fscal,dz20);
1109 /* Update vectorial force */
1110 fix2 = _mm256_add_pd(fix2,tx);
1111 fiy2 = _mm256_add_pd(fiy2,ty);
1112 fiz2 = _mm256_add_pd(fiz2,tz);
1114 fjx0 = _mm256_add_pd(fjx0,tx);
1115 fjy0 = _mm256_add_pd(fjy0,ty);
1116 fjz0 = _mm256_add_pd(fjz0,tz);
1118 /**************************
1119 * CALCULATE INTERACTIONS *
1120 **************************/
1122 r30 = _mm256_mul_pd(rsq30,rinv30);
1124 /* Compute parameters for interactions between i and j atoms */
1125 qq30 = _mm256_mul_pd(iq3,jq0);
1127 /* Calculate table index by multiplying r with table scale and truncate to integer */
1128 rt = _mm256_mul_pd(r30,vftabscale);
1129 vfitab = _mm256_cvttpd_epi32(rt);
1130 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1131 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1133 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1134 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1135 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1136 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1137 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1138 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1139 Heps = _mm256_mul_pd(vfeps,H);
1140 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1141 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1142 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq30,FF),_mm256_mul_pd(vftabscale,rinv30)));
1146 /* Calculate temporary vectorial force */
1147 tx = _mm256_mul_pd(fscal,dx30);
1148 ty = _mm256_mul_pd(fscal,dy30);
1149 tz = _mm256_mul_pd(fscal,dz30);
1151 /* Update vectorial force */
1152 fix3 = _mm256_add_pd(fix3,tx);
1153 fiy3 = _mm256_add_pd(fiy3,ty);
1154 fiz3 = _mm256_add_pd(fiz3,tz);
1156 fjx0 = _mm256_add_pd(fjx0,tx);
1157 fjy0 = _mm256_add_pd(fjy0,ty);
1158 fjz0 = _mm256_add_pd(fjz0,tz);
1160 fjptrA = f+j_coord_offsetA;
1161 fjptrB = f+j_coord_offsetB;
1162 fjptrC = f+j_coord_offsetC;
1163 fjptrD = f+j_coord_offsetD;
1165 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1167 /* Inner loop uses 168 flops */
1170 if(jidx<j_index_end)
1173 /* Get j neighbor index, and coordinate index */
1174 jnrlistA = jjnr[jidx];
1175 jnrlistB = jjnr[jidx+1];
1176 jnrlistC = jjnr[jidx+2];
1177 jnrlistD = jjnr[jidx+3];
1178 /* Sign of each element will be negative for non-real atoms.
1179 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1180 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1182 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1184 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1185 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1186 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1188 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1189 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1190 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1191 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
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_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1199 x+j_coord_offsetC,x+j_coord_offsetD,
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 dx10 = _mm256_sub_pd(ix1,jx0);
1207 dy10 = _mm256_sub_pd(iy1,jy0);
1208 dz10 = _mm256_sub_pd(iz1,jz0);
1209 dx20 = _mm256_sub_pd(ix2,jx0);
1210 dy20 = _mm256_sub_pd(iy2,jy0);
1211 dz20 = _mm256_sub_pd(iz2,jz0);
1212 dx30 = _mm256_sub_pd(ix3,jx0);
1213 dy30 = _mm256_sub_pd(iy3,jy0);
1214 dz30 = _mm256_sub_pd(iz3,jz0);
1216 /* Calculate squared distance and things based on it */
1217 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1218 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1219 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1220 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
1222 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1223 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1224 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1225 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
1227 /* Load parameters for j particles */
1228 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
1229 charge+jnrC+0,charge+jnrD+0);
1230 vdwjidx0A = 2*vdwtype[jnrA+0];
1231 vdwjidx0B = 2*vdwtype[jnrB+0];
1232 vdwjidx0C = 2*vdwtype[jnrC+0];
1233 vdwjidx0D = 2*vdwtype[jnrD+0];
1235 fjx0 = _mm256_setzero_pd();
1236 fjy0 = _mm256_setzero_pd();
1237 fjz0 = _mm256_setzero_pd();
1239 /**************************
1240 * CALCULATE INTERACTIONS *
1241 **************************/
1243 r00 = _mm256_mul_pd(rsq00,rinv00);
1244 r00 = _mm256_andnot_pd(dummy_mask,r00);
1246 /* Compute parameters for interactions between i and j atoms */
1247 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
1248 vdwioffsetptr0+vdwjidx0B,
1249 vdwioffsetptr0+vdwjidx0C,
1250 vdwioffsetptr0+vdwjidx0D,
1253 /* Calculate table index by multiplying r with table scale and truncate to integer */
1254 rt = _mm256_mul_pd(r00,vftabscale);
1255 vfitab = _mm256_cvttpd_epi32(rt);
1256 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1257 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1259 /* CUBIC SPLINE TABLE DISPERSION */
1260 vfitab = _mm_add_epi32(vfitab,ifour);
1261 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1262 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1263 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1264 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1265 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1266 Heps = _mm256_mul_pd(vfeps,H);
1267 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1268 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1269 fvdw6 = _mm256_mul_pd(c6_00,FF);
1271 /* CUBIC SPLINE TABLE REPULSION */
1272 vfitab = _mm_add_epi32(vfitab,ifour);
1273 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1274 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1275 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1276 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1277 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1278 Heps = _mm256_mul_pd(vfeps,H);
1279 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1280 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1281 fvdw12 = _mm256_mul_pd(c12_00,FF);
1282 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
1286 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1288 /* Calculate temporary vectorial force */
1289 tx = _mm256_mul_pd(fscal,dx00);
1290 ty = _mm256_mul_pd(fscal,dy00);
1291 tz = _mm256_mul_pd(fscal,dz00);
1293 /* Update vectorial force */
1294 fix0 = _mm256_add_pd(fix0,tx);
1295 fiy0 = _mm256_add_pd(fiy0,ty);
1296 fiz0 = _mm256_add_pd(fiz0,tz);
1298 fjx0 = _mm256_add_pd(fjx0,tx);
1299 fjy0 = _mm256_add_pd(fjy0,ty);
1300 fjz0 = _mm256_add_pd(fjz0,tz);
1302 /**************************
1303 * CALCULATE INTERACTIONS *
1304 **************************/
1306 r10 = _mm256_mul_pd(rsq10,rinv10);
1307 r10 = _mm256_andnot_pd(dummy_mask,r10);
1309 /* Compute parameters for interactions between i and j atoms */
1310 qq10 = _mm256_mul_pd(iq1,jq0);
1312 /* Calculate table index by multiplying r with table scale and truncate to integer */
1313 rt = _mm256_mul_pd(r10,vftabscale);
1314 vfitab = _mm256_cvttpd_epi32(rt);
1315 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1316 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1318 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1319 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1320 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1321 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1322 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1323 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1324 Heps = _mm256_mul_pd(vfeps,H);
1325 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1326 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1327 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
1331 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1333 /* Calculate temporary vectorial force */
1334 tx = _mm256_mul_pd(fscal,dx10);
1335 ty = _mm256_mul_pd(fscal,dy10);
1336 tz = _mm256_mul_pd(fscal,dz10);
1338 /* Update vectorial force */
1339 fix1 = _mm256_add_pd(fix1,tx);
1340 fiy1 = _mm256_add_pd(fiy1,ty);
1341 fiz1 = _mm256_add_pd(fiz1,tz);
1343 fjx0 = _mm256_add_pd(fjx0,tx);
1344 fjy0 = _mm256_add_pd(fjy0,ty);
1345 fjz0 = _mm256_add_pd(fjz0,tz);
1347 /**************************
1348 * CALCULATE INTERACTIONS *
1349 **************************/
1351 r20 = _mm256_mul_pd(rsq20,rinv20);
1352 r20 = _mm256_andnot_pd(dummy_mask,r20);
1354 /* Compute parameters for interactions between i and j atoms */
1355 qq20 = _mm256_mul_pd(iq2,jq0);
1357 /* Calculate table index by multiplying r with table scale and truncate to integer */
1358 rt = _mm256_mul_pd(r20,vftabscale);
1359 vfitab = _mm256_cvttpd_epi32(rt);
1360 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1361 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1363 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1364 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1365 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1366 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1367 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1368 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1369 Heps = _mm256_mul_pd(vfeps,H);
1370 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1371 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1372 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
1376 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1378 /* Calculate temporary vectorial force */
1379 tx = _mm256_mul_pd(fscal,dx20);
1380 ty = _mm256_mul_pd(fscal,dy20);
1381 tz = _mm256_mul_pd(fscal,dz20);
1383 /* Update vectorial force */
1384 fix2 = _mm256_add_pd(fix2,tx);
1385 fiy2 = _mm256_add_pd(fiy2,ty);
1386 fiz2 = _mm256_add_pd(fiz2,tz);
1388 fjx0 = _mm256_add_pd(fjx0,tx);
1389 fjy0 = _mm256_add_pd(fjy0,ty);
1390 fjz0 = _mm256_add_pd(fjz0,tz);
1392 /**************************
1393 * CALCULATE INTERACTIONS *
1394 **************************/
1396 r30 = _mm256_mul_pd(rsq30,rinv30);
1397 r30 = _mm256_andnot_pd(dummy_mask,r30);
1399 /* Compute parameters for interactions between i and j atoms */
1400 qq30 = _mm256_mul_pd(iq3,jq0);
1402 /* Calculate table index by multiplying r with table scale and truncate to integer */
1403 rt = _mm256_mul_pd(r30,vftabscale);
1404 vfitab = _mm256_cvttpd_epi32(rt);
1405 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1406 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1408 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1409 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1410 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1411 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1412 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1413 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1414 Heps = _mm256_mul_pd(vfeps,H);
1415 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1416 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1417 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq30,FF),_mm256_mul_pd(vftabscale,rinv30)));
1421 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1423 /* Calculate temporary vectorial force */
1424 tx = _mm256_mul_pd(fscal,dx30);
1425 ty = _mm256_mul_pd(fscal,dy30);
1426 tz = _mm256_mul_pd(fscal,dz30);
1428 /* Update vectorial force */
1429 fix3 = _mm256_add_pd(fix3,tx);
1430 fiy3 = _mm256_add_pd(fiy3,ty);
1431 fiz3 = _mm256_add_pd(fiz3,tz);
1433 fjx0 = _mm256_add_pd(fjx0,tx);
1434 fjy0 = _mm256_add_pd(fjy0,ty);
1435 fjz0 = _mm256_add_pd(fjz0,tz);
1437 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1438 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1439 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1440 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1442 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1444 /* Inner loop uses 172 flops */
1447 /* End of innermost loop */
1449 gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1450 f+i_coord_offset,fshift+i_shift_offset);
1452 /* Increment number of inner iterations */
1453 inneriter += j_index_end - j_index_start;
1455 /* Outer loop uses 24 flops */
1458 /* Increment number of outer iterations */
1461 /* Update outer/inner flops */
1463 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*172);