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_VdwLJ_GeomW4P1_VF_avx_256_double
38 * Electrostatics interaction: CubicSplineTable
39 * VdW interaction: LennardJones
40 * Geometry: Water4-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecCSTab_VdwLJ_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->data;
119 vftabscale = _mm256_set1_pd(kernel_data->table_elec->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 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
218 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
219 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
221 rinvsq00 = gmx_mm256_inv_pd(rsq00);
223 /* Load parameters for j particles */
224 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
225 charge+jnrC+0,charge+jnrD+0);
226 vdwjidx0A = 2*vdwtype[jnrA+0];
227 vdwjidx0B = 2*vdwtype[jnrB+0];
228 vdwjidx0C = 2*vdwtype[jnrC+0];
229 vdwjidx0D = 2*vdwtype[jnrD+0];
231 fjx0 = _mm256_setzero_pd();
232 fjy0 = _mm256_setzero_pd();
233 fjz0 = _mm256_setzero_pd();
235 /**************************
236 * CALCULATE INTERACTIONS *
237 **************************/
239 /* Compute parameters for interactions between i and j atoms */
240 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
241 vdwioffsetptr0+vdwjidx0B,
242 vdwioffsetptr0+vdwjidx0C,
243 vdwioffsetptr0+vdwjidx0D,
246 /* LENNARD-JONES DISPERSION/REPULSION */
248 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
249 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
250 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
251 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
252 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
254 /* Update potential sum for this i atom from the interaction with this j atom. */
255 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
259 /* Calculate temporary vectorial force */
260 tx = _mm256_mul_pd(fscal,dx00);
261 ty = _mm256_mul_pd(fscal,dy00);
262 tz = _mm256_mul_pd(fscal,dz00);
264 /* Update vectorial force */
265 fix0 = _mm256_add_pd(fix0,tx);
266 fiy0 = _mm256_add_pd(fiy0,ty);
267 fiz0 = _mm256_add_pd(fiz0,tz);
269 fjx0 = _mm256_add_pd(fjx0,tx);
270 fjy0 = _mm256_add_pd(fjy0,ty);
271 fjz0 = _mm256_add_pd(fjz0,tz);
273 /**************************
274 * CALCULATE INTERACTIONS *
275 **************************/
277 r10 = _mm256_mul_pd(rsq10,rinv10);
279 /* Compute parameters for interactions between i and j atoms */
280 qq10 = _mm256_mul_pd(iq1,jq0);
282 /* Calculate table index by multiplying r with table scale and truncate to integer */
283 rt = _mm256_mul_pd(r10,vftabscale);
284 vfitab = _mm256_cvttpd_epi32(rt);
285 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
286 vfitab = _mm_slli_epi32(vfitab,2);
288 /* CUBIC SPLINE TABLE ELECTROSTATICS */
289 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
290 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
291 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
292 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
293 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
294 Heps = _mm256_mul_pd(vfeps,H);
295 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
296 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
297 velec = _mm256_mul_pd(qq10,VV);
298 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
299 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
301 /* Update potential sum for this i atom from the interaction with this j atom. */
302 velecsum = _mm256_add_pd(velecsum,velec);
306 /* Calculate temporary vectorial force */
307 tx = _mm256_mul_pd(fscal,dx10);
308 ty = _mm256_mul_pd(fscal,dy10);
309 tz = _mm256_mul_pd(fscal,dz10);
311 /* Update vectorial force */
312 fix1 = _mm256_add_pd(fix1,tx);
313 fiy1 = _mm256_add_pd(fiy1,ty);
314 fiz1 = _mm256_add_pd(fiz1,tz);
316 fjx0 = _mm256_add_pd(fjx0,tx);
317 fjy0 = _mm256_add_pd(fjy0,ty);
318 fjz0 = _mm256_add_pd(fjz0,tz);
320 /**************************
321 * CALCULATE INTERACTIONS *
322 **************************/
324 r20 = _mm256_mul_pd(rsq20,rinv20);
326 /* Compute parameters for interactions between i and j atoms */
327 qq20 = _mm256_mul_pd(iq2,jq0);
329 /* Calculate table index by multiplying r with table scale and truncate to integer */
330 rt = _mm256_mul_pd(r20,vftabscale);
331 vfitab = _mm256_cvttpd_epi32(rt);
332 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
333 vfitab = _mm_slli_epi32(vfitab,2);
335 /* CUBIC SPLINE TABLE ELECTROSTATICS */
336 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
337 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
338 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
339 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
340 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
341 Heps = _mm256_mul_pd(vfeps,H);
342 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
343 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
344 velec = _mm256_mul_pd(qq20,VV);
345 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
346 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
348 /* Update potential sum for this i atom from the interaction with this j atom. */
349 velecsum = _mm256_add_pd(velecsum,velec);
353 /* Calculate temporary vectorial force */
354 tx = _mm256_mul_pd(fscal,dx20);
355 ty = _mm256_mul_pd(fscal,dy20);
356 tz = _mm256_mul_pd(fscal,dz20);
358 /* Update vectorial force */
359 fix2 = _mm256_add_pd(fix2,tx);
360 fiy2 = _mm256_add_pd(fiy2,ty);
361 fiz2 = _mm256_add_pd(fiz2,tz);
363 fjx0 = _mm256_add_pd(fjx0,tx);
364 fjy0 = _mm256_add_pd(fjy0,ty);
365 fjz0 = _mm256_add_pd(fjz0,tz);
367 /**************************
368 * CALCULATE INTERACTIONS *
369 **************************/
371 r30 = _mm256_mul_pd(rsq30,rinv30);
373 /* Compute parameters for interactions between i and j atoms */
374 qq30 = _mm256_mul_pd(iq3,jq0);
376 /* Calculate table index by multiplying r with table scale and truncate to integer */
377 rt = _mm256_mul_pd(r30,vftabscale);
378 vfitab = _mm256_cvttpd_epi32(rt);
379 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
380 vfitab = _mm_slli_epi32(vfitab,2);
382 /* CUBIC SPLINE TABLE ELECTROSTATICS */
383 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
384 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
385 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
386 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
387 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
388 Heps = _mm256_mul_pd(vfeps,H);
389 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
390 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
391 velec = _mm256_mul_pd(qq30,VV);
392 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
393 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq30,FF),_mm256_mul_pd(vftabscale,rinv30)));
395 /* Update potential sum for this i atom from the interaction with this j atom. */
396 velecsum = _mm256_add_pd(velecsum,velec);
400 /* Calculate temporary vectorial force */
401 tx = _mm256_mul_pd(fscal,dx30);
402 ty = _mm256_mul_pd(fscal,dy30);
403 tz = _mm256_mul_pd(fscal,dz30);
405 /* Update vectorial force */
406 fix3 = _mm256_add_pd(fix3,tx);
407 fiy3 = _mm256_add_pd(fiy3,ty);
408 fiz3 = _mm256_add_pd(fiz3,tz);
410 fjx0 = _mm256_add_pd(fjx0,tx);
411 fjy0 = _mm256_add_pd(fjy0,ty);
412 fjz0 = _mm256_add_pd(fjz0,tz);
414 fjptrA = f+j_coord_offsetA;
415 fjptrB = f+j_coord_offsetB;
416 fjptrC = f+j_coord_offsetC;
417 fjptrD = f+j_coord_offsetD;
419 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
421 /* Inner loop uses 164 flops */
427 /* Get j neighbor index, and coordinate index */
428 jnrlistA = jjnr[jidx];
429 jnrlistB = jjnr[jidx+1];
430 jnrlistC = jjnr[jidx+2];
431 jnrlistD = jjnr[jidx+3];
432 /* Sign of each element will be negative for non-real atoms.
433 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
434 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
436 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
438 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
439 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
440 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
442 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
443 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
444 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
445 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
446 j_coord_offsetA = DIM*jnrA;
447 j_coord_offsetB = DIM*jnrB;
448 j_coord_offsetC = DIM*jnrC;
449 j_coord_offsetD = DIM*jnrD;
451 /* load j atom coordinates */
452 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
453 x+j_coord_offsetC,x+j_coord_offsetD,
456 /* Calculate displacement vector */
457 dx00 = _mm256_sub_pd(ix0,jx0);
458 dy00 = _mm256_sub_pd(iy0,jy0);
459 dz00 = _mm256_sub_pd(iz0,jz0);
460 dx10 = _mm256_sub_pd(ix1,jx0);
461 dy10 = _mm256_sub_pd(iy1,jy0);
462 dz10 = _mm256_sub_pd(iz1,jz0);
463 dx20 = _mm256_sub_pd(ix2,jx0);
464 dy20 = _mm256_sub_pd(iy2,jy0);
465 dz20 = _mm256_sub_pd(iz2,jz0);
466 dx30 = _mm256_sub_pd(ix3,jx0);
467 dy30 = _mm256_sub_pd(iy3,jy0);
468 dz30 = _mm256_sub_pd(iz3,jz0);
470 /* Calculate squared distance and things based on it */
471 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
472 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
473 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
474 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
476 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
477 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
478 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
480 rinvsq00 = gmx_mm256_inv_pd(rsq00);
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 /* Compute parameters for interactions between i and j atoms */
499 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
500 vdwioffsetptr0+vdwjidx0B,
501 vdwioffsetptr0+vdwjidx0C,
502 vdwioffsetptr0+vdwjidx0D,
505 /* LENNARD-JONES DISPERSION/REPULSION */
507 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
508 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
509 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
510 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
511 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
513 /* Update potential sum for this i atom from the interaction with this j atom. */
514 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
515 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
519 fscal = _mm256_andnot_pd(dummy_mask,fscal);
521 /* Calculate temporary vectorial force */
522 tx = _mm256_mul_pd(fscal,dx00);
523 ty = _mm256_mul_pd(fscal,dy00);
524 tz = _mm256_mul_pd(fscal,dz00);
526 /* Update vectorial force */
527 fix0 = _mm256_add_pd(fix0,tx);
528 fiy0 = _mm256_add_pd(fiy0,ty);
529 fiz0 = _mm256_add_pd(fiz0,tz);
531 fjx0 = _mm256_add_pd(fjx0,tx);
532 fjy0 = _mm256_add_pd(fjy0,ty);
533 fjz0 = _mm256_add_pd(fjz0,tz);
535 /**************************
536 * CALCULATE INTERACTIONS *
537 **************************/
539 r10 = _mm256_mul_pd(rsq10,rinv10);
540 r10 = _mm256_andnot_pd(dummy_mask,r10);
542 /* Compute parameters for interactions between i and j atoms */
543 qq10 = _mm256_mul_pd(iq1,jq0);
545 /* Calculate table index by multiplying r with table scale and truncate to integer */
546 rt = _mm256_mul_pd(r10,vftabscale);
547 vfitab = _mm256_cvttpd_epi32(rt);
548 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
549 vfitab = _mm_slli_epi32(vfitab,2);
551 /* CUBIC SPLINE TABLE ELECTROSTATICS */
552 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
553 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
554 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
555 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
556 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
557 Heps = _mm256_mul_pd(vfeps,H);
558 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
559 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
560 velec = _mm256_mul_pd(qq10,VV);
561 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
562 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
564 /* Update potential sum for this i atom from the interaction with this j atom. */
565 velec = _mm256_andnot_pd(dummy_mask,velec);
566 velecsum = _mm256_add_pd(velecsum,velec);
570 fscal = _mm256_andnot_pd(dummy_mask,fscal);
572 /* Calculate temporary vectorial force */
573 tx = _mm256_mul_pd(fscal,dx10);
574 ty = _mm256_mul_pd(fscal,dy10);
575 tz = _mm256_mul_pd(fscal,dz10);
577 /* Update vectorial force */
578 fix1 = _mm256_add_pd(fix1,tx);
579 fiy1 = _mm256_add_pd(fiy1,ty);
580 fiz1 = _mm256_add_pd(fiz1,tz);
582 fjx0 = _mm256_add_pd(fjx0,tx);
583 fjy0 = _mm256_add_pd(fjy0,ty);
584 fjz0 = _mm256_add_pd(fjz0,tz);
586 /**************************
587 * CALCULATE INTERACTIONS *
588 **************************/
590 r20 = _mm256_mul_pd(rsq20,rinv20);
591 r20 = _mm256_andnot_pd(dummy_mask,r20);
593 /* Compute parameters for interactions between i and j atoms */
594 qq20 = _mm256_mul_pd(iq2,jq0);
596 /* Calculate table index by multiplying r with table scale and truncate to integer */
597 rt = _mm256_mul_pd(r20,vftabscale);
598 vfitab = _mm256_cvttpd_epi32(rt);
599 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
600 vfitab = _mm_slli_epi32(vfitab,2);
602 /* CUBIC SPLINE TABLE ELECTROSTATICS */
603 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
604 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
605 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
606 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
607 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
608 Heps = _mm256_mul_pd(vfeps,H);
609 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
610 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
611 velec = _mm256_mul_pd(qq20,VV);
612 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
613 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
615 /* Update potential sum for this i atom from the interaction with this j atom. */
616 velec = _mm256_andnot_pd(dummy_mask,velec);
617 velecsum = _mm256_add_pd(velecsum,velec);
621 fscal = _mm256_andnot_pd(dummy_mask,fscal);
623 /* Calculate temporary vectorial force */
624 tx = _mm256_mul_pd(fscal,dx20);
625 ty = _mm256_mul_pd(fscal,dy20);
626 tz = _mm256_mul_pd(fscal,dz20);
628 /* Update vectorial force */
629 fix2 = _mm256_add_pd(fix2,tx);
630 fiy2 = _mm256_add_pd(fiy2,ty);
631 fiz2 = _mm256_add_pd(fiz2,tz);
633 fjx0 = _mm256_add_pd(fjx0,tx);
634 fjy0 = _mm256_add_pd(fjy0,ty);
635 fjz0 = _mm256_add_pd(fjz0,tz);
637 /**************************
638 * CALCULATE INTERACTIONS *
639 **************************/
641 r30 = _mm256_mul_pd(rsq30,rinv30);
642 r30 = _mm256_andnot_pd(dummy_mask,r30);
644 /* Compute parameters for interactions between i and j atoms */
645 qq30 = _mm256_mul_pd(iq3,jq0);
647 /* Calculate table index by multiplying r with table scale and truncate to integer */
648 rt = _mm256_mul_pd(r30,vftabscale);
649 vfitab = _mm256_cvttpd_epi32(rt);
650 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
651 vfitab = _mm_slli_epi32(vfitab,2);
653 /* CUBIC SPLINE TABLE ELECTROSTATICS */
654 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
655 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
656 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
657 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
658 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
659 Heps = _mm256_mul_pd(vfeps,H);
660 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
661 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
662 velec = _mm256_mul_pd(qq30,VV);
663 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
664 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq30,FF),_mm256_mul_pd(vftabscale,rinv30)));
666 /* Update potential sum for this i atom from the interaction with this j atom. */
667 velec = _mm256_andnot_pd(dummy_mask,velec);
668 velecsum = _mm256_add_pd(velecsum,velec);
672 fscal = _mm256_andnot_pd(dummy_mask,fscal);
674 /* Calculate temporary vectorial force */
675 tx = _mm256_mul_pd(fscal,dx30);
676 ty = _mm256_mul_pd(fscal,dy30);
677 tz = _mm256_mul_pd(fscal,dz30);
679 /* Update vectorial force */
680 fix3 = _mm256_add_pd(fix3,tx);
681 fiy3 = _mm256_add_pd(fiy3,ty);
682 fiz3 = _mm256_add_pd(fiz3,tz);
684 fjx0 = _mm256_add_pd(fjx0,tx);
685 fjy0 = _mm256_add_pd(fjy0,ty);
686 fjz0 = _mm256_add_pd(fjz0,tz);
688 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
689 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
690 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
691 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
693 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
695 /* Inner loop uses 167 flops */
698 /* End of innermost loop */
700 gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
701 f+i_coord_offset,fshift+i_shift_offset);
704 /* Update potential energies */
705 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
706 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
708 /* Increment number of inner iterations */
709 inneriter += j_index_end - j_index_start;
711 /* Outer loop uses 26 flops */
714 /* Increment number of outer iterations */
717 /* Update outer/inner flops */
719 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*167);
722 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_F_avx_256_double
723 * Electrostatics interaction: CubicSplineTable
724 * VdW interaction: LennardJones
725 * Geometry: Water4-Particle
726 * Calculate force/pot: Force
729 nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_F_avx_256_double
730 (t_nblist * gmx_restrict nlist,
731 rvec * gmx_restrict xx,
732 rvec * gmx_restrict ff,
733 t_forcerec * gmx_restrict fr,
734 t_mdatoms * gmx_restrict mdatoms,
735 nb_kernel_data_t * gmx_restrict kernel_data,
736 t_nrnb * gmx_restrict nrnb)
738 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
739 * just 0 for non-waters.
740 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
741 * jnr indices corresponding to data put in the four positions in the SIMD register.
743 int i_shift_offset,i_coord_offset,outeriter,inneriter;
744 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
745 int jnrA,jnrB,jnrC,jnrD;
746 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
747 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
748 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
749 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
751 real *shiftvec,*fshift,*x,*f;
752 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
754 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
755 real * vdwioffsetptr0;
756 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
757 real * vdwioffsetptr1;
758 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
759 real * vdwioffsetptr2;
760 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
761 real * vdwioffsetptr3;
762 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
763 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
764 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
765 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
766 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
767 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
768 __m256d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
769 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
772 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
775 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
776 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
778 __m128i ifour = _mm_set1_epi32(4);
779 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
781 __m256d dummy_mask,cutoff_mask;
782 __m128 tmpmask0,tmpmask1;
783 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
784 __m256d one = _mm256_set1_pd(1.0);
785 __m256d two = _mm256_set1_pd(2.0);
791 jindex = nlist->jindex;
793 shiftidx = nlist->shift;
795 shiftvec = fr->shift_vec[0];
796 fshift = fr->fshift[0];
797 facel = _mm256_set1_pd(fr->epsfac);
798 charge = mdatoms->chargeA;
799 nvdwtype = fr->ntype;
801 vdwtype = mdatoms->typeA;
803 vftab = kernel_data->table_elec->data;
804 vftabscale = _mm256_set1_pd(kernel_data->table_elec->scale);
806 /* Setup water-specific parameters */
807 inr = nlist->iinr[0];
808 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
809 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
810 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
811 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
813 /* Avoid stupid compiler warnings */
814 jnrA = jnrB = jnrC = jnrD = 0;
823 for(iidx=0;iidx<4*DIM;iidx++)
828 /* Start outer loop over neighborlists */
829 for(iidx=0; iidx<nri; iidx++)
831 /* Load shift vector for this list */
832 i_shift_offset = DIM*shiftidx[iidx];
834 /* Load limits for loop over neighbors */
835 j_index_start = jindex[iidx];
836 j_index_end = jindex[iidx+1];
838 /* Get outer coordinate index */
840 i_coord_offset = DIM*inr;
842 /* Load i particle coords and add shift vector */
843 gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
844 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
846 fix0 = _mm256_setzero_pd();
847 fiy0 = _mm256_setzero_pd();
848 fiz0 = _mm256_setzero_pd();
849 fix1 = _mm256_setzero_pd();
850 fiy1 = _mm256_setzero_pd();
851 fiz1 = _mm256_setzero_pd();
852 fix2 = _mm256_setzero_pd();
853 fiy2 = _mm256_setzero_pd();
854 fiz2 = _mm256_setzero_pd();
855 fix3 = _mm256_setzero_pd();
856 fiy3 = _mm256_setzero_pd();
857 fiz3 = _mm256_setzero_pd();
859 /* Start inner kernel loop */
860 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
863 /* Get j neighbor index, and coordinate index */
868 j_coord_offsetA = DIM*jnrA;
869 j_coord_offsetB = DIM*jnrB;
870 j_coord_offsetC = DIM*jnrC;
871 j_coord_offsetD = DIM*jnrD;
873 /* load j atom coordinates */
874 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
875 x+j_coord_offsetC,x+j_coord_offsetD,
878 /* Calculate displacement vector */
879 dx00 = _mm256_sub_pd(ix0,jx0);
880 dy00 = _mm256_sub_pd(iy0,jy0);
881 dz00 = _mm256_sub_pd(iz0,jz0);
882 dx10 = _mm256_sub_pd(ix1,jx0);
883 dy10 = _mm256_sub_pd(iy1,jy0);
884 dz10 = _mm256_sub_pd(iz1,jz0);
885 dx20 = _mm256_sub_pd(ix2,jx0);
886 dy20 = _mm256_sub_pd(iy2,jy0);
887 dz20 = _mm256_sub_pd(iz2,jz0);
888 dx30 = _mm256_sub_pd(ix3,jx0);
889 dy30 = _mm256_sub_pd(iy3,jy0);
890 dz30 = _mm256_sub_pd(iz3,jz0);
892 /* Calculate squared distance and things based on it */
893 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
894 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
895 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
896 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
898 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
899 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
900 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
902 rinvsq00 = gmx_mm256_inv_pd(rsq00);
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 /* Compute parameters for interactions between i and j atoms */
921 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
922 vdwioffsetptr0+vdwjidx0B,
923 vdwioffsetptr0+vdwjidx0C,
924 vdwioffsetptr0+vdwjidx0D,
927 /* LENNARD-JONES DISPERSION/REPULSION */
929 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
930 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
934 /* Calculate temporary vectorial force */
935 tx = _mm256_mul_pd(fscal,dx00);
936 ty = _mm256_mul_pd(fscal,dy00);
937 tz = _mm256_mul_pd(fscal,dz00);
939 /* Update vectorial force */
940 fix0 = _mm256_add_pd(fix0,tx);
941 fiy0 = _mm256_add_pd(fiy0,ty);
942 fiz0 = _mm256_add_pd(fiz0,tz);
944 fjx0 = _mm256_add_pd(fjx0,tx);
945 fjy0 = _mm256_add_pd(fjy0,ty);
946 fjz0 = _mm256_add_pd(fjz0,tz);
948 /**************************
949 * CALCULATE INTERACTIONS *
950 **************************/
952 r10 = _mm256_mul_pd(rsq10,rinv10);
954 /* Compute parameters for interactions between i and j atoms */
955 qq10 = _mm256_mul_pd(iq1,jq0);
957 /* Calculate table index by multiplying r with table scale and truncate to integer */
958 rt = _mm256_mul_pd(r10,vftabscale);
959 vfitab = _mm256_cvttpd_epi32(rt);
960 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
961 vfitab = _mm_slli_epi32(vfitab,2);
963 /* CUBIC SPLINE TABLE ELECTROSTATICS */
964 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
965 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
966 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
967 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
968 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
969 Heps = _mm256_mul_pd(vfeps,H);
970 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
971 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
972 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
976 /* Calculate temporary vectorial force */
977 tx = _mm256_mul_pd(fscal,dx10);
978 ty = _mm256_mul_pd(fscal,dy10);
979 tz = _mm256_mul_pd(fscal,dz10);
981 /* Update vectorial force */
982 fix1 = _mm256_add_pd(fix1,tx);
983 fiy1 = _mm256_add_pd(fiy1,ty);
984 fiz1 = _mm256_add_pd(fiz1,tz);
986 fjx0 = _mm256_add_pd(fjx0,tx);
987 fjy0 = _mm256_add_pd(fjy0,ty);
988 fjz0 = _mm256_add_pd(fjz0,tz);
990 /**************************
991 * CALCULATE INTERACTIONS *
992 **************************/
994 r20 = _mm256_mul_pd(rsq20,rinv20);
996 /* Compute parameters for interactions between i and j atoms */
997 qq20 = _mm256_mul_pd(iq2,jq0);
999 /* Calculate table index by multiplying r with table scale and truncate to integer */
1000 rt = _mm256_mul_pd(r20,vftabscale);
1001 vfitab = _mm256_cvttpd_epi32(rt);
1002 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1003 vfitab = _mm_slli_epi32(vfitab,2);
1005 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1006 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1007 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1008 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1009 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1010 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1011 Heps = _mm256_mul_pd(vfeps,H);
1012 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1013 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1014 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
1018 /* Calculate temporary vectorial force */
1019 tx = _mm256_mul_pd(fscal,dx20);
1020 ty = _mm256_mul_pd(fscal,dy20);
1021 tz = _mm256_mul_pd(fscal,dz20);
1023 /* Update vectorial force */
1024 fix2 = _mm256_add_pd(fix2,tx);
1025 fiy2 = _mm256_add_pd(fiy2,ty);
1026 fiz2 = _mm256_add_pd(fiz2,tz);
1028 fjx0 = _mm256_add_pd(fjx0,tx);
1029 fjy0 = _mm256_add_pd(fjy0,ty);
1030 fjz0 = _mm256_add_pd(fjz0,tz);
1032 /**************************
1033 * CALCULATE INTERACTIONS *
1034 **************************/
1036 r30 = _mm256_mul_pd(rsq30,rinv30);
1038 /* Compute parameters for interactions between i and j atoms */
1039 qq30 = _mm256_mul_pd(iq3,jq0);
1041 /* Calculate table index by multiplying r with table scale and truncate to integer */
1042 rt = _mm256_mul_pd(r30,vftabscale);
1043 vfitab = _mm256_cvttpd_epi32(rt);
1044 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1045 vfitab = _mm_slli_epi32(vfitab,2);
1047 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1048 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1049 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1050 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1051 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1052 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1053 Heps = _mm256_mul_pd(vfeps,H);
1054 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1055 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1056 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq30,FF),_mm256_mul_pd(vftabscale,rinv30)));
1060 /* Calculate temporary vectorial force */
1061 tx = _mm256_mul_pd(fscal,dx30);
1062 ty = _mm256_mul_pd(fscal,dy30);
1063 tz = _mm256_mul_pd(fscal,dz30);
1065 /* Update vectorial force */
1066 fix3 = _mm256_add_pd(fix3,tx);
1067 fiy3 = _mm256_add_pd(fiy3,ty);
1068 fiz3 = _mm256_add_pd(fiz3,tz);
1070 fjx0 = _mm256_add_pd(fjx0,tx);
1071 fjy0 = _mm256_add_pd(fjy0,ty);
1072 fjz0 = _mm256_add_pd(fjz0,tz);
1074 fjptrA = f+j_coord_offsetA;
1075 fjptrB = f+j_coord_offsetB;
1076 fjptrC = f+j_coord_offsetC;
1077 fjptrD = f+j_coord_offsetD;
1079 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1081 /* Inner loop uses 147 flops */
1084 if(jidx<j_index_end)
1087 /* Get j neighbor index, and coordinate index */
1088 jnrlistA = jjnr[jidx];
1089 jnrlistB = jjnr[jidx+1];
1090 jnrlistC = jjnr[jidx+2];
1091 jnrlistD = jjnr[jidx+3];
1092 /* Sign of each element will be negative for non-real atoms.
1093 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1094 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1096 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1098 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1099 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1100 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1102 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1103 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1104 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1105 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1106 j_coord_offsetA = DIM*jnrA;
1107 j_coord_offsetB = DIM*jnrB;
1108 j_coord_offsetC = DIM*jnrC;
1109 j_coord_offsetD = DIM*jnrD;
1111 /* load j atom coordinates */
1112 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1113 x+j_coord_offsetC,x+j_coord_offsetD,
1116 /* Calculate displacement vector */
1117 dx00 = _mm256_sub_pd(ix0,jx0);
1118 dy00 = _mm256_sub_pd(iy0,jy0);
1119 dz00 = _mm256_sub_pd(iz0,jz0);
1120 dx10 = _mm256_sub_pd(ix1,jx0);
1121 dy10 = _mm256_sub_pd(iy1,jy0);
1122 dz10 = _mm256_sub_pd(iz1,jz0);
1123 dx20 = _mm256_sub_pd(ix2,jx0);
1124 dy20 = _mm256_sub_pd(iy2,jy0);
1125 dz20 = _mm256_sub_pd(iz2,jz0);
1126 dx30 = _mm256_sub_pd(ix3,jx0);
1127 dy30 = _mm256_sub_pd(iy3,jy0);
1128 dz30 = _mm256_sub_pd(iz3,jz0);
1130 /* Calculate squared distance and things based on it */
1131 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1132 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1133 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1134 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
1136 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1137 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1138 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
1140 rinvsq00 = gmx_mm256_inv_pd(rsq00);
1142 /* Load parameters for j particles */
1143 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
1144 charge+jnrC+0,charge+jnrD+0);
1145 vdwjidx0A = 2*vdwtype[jnrA+0];
1146 vdwjidx0B = 2*vdwtype[jnrB+0];
1147 vdwjidx0C = 2*vdwtype[jnrC+0];
1148 vdwjidx0D = 2*vdwtype[jnrD+0];
1150 fjx0 = _mm256_setzero_pd();
1151 fjy0 = _mm256_setzero_pd();
1152 fjz0 = _mm256_setzero_pd();
1154 /**************************
1155 * CALCULATE INTERACTIONS *
1156 **************************/
1158 /* Compute parameters for interactions between i and j atoms */
1159 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
1160 vdwioffsetptr0+vdwjidx0B,
1161 vdwioffsetptr0+vdwjidx0C,
1162 vdwioffsetptr0+vdwjidx0D,
1165 /* LENNARD-JONES DISPERSION/REPULSION */
1167 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1168 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
1172 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1174 /* Calculate temporary vectorial force */
1175 tx = _mm256_mul_pd(fscal,dx00);
1176 ty = _mm256_mul_pd(fscal,dy00);
1177 tz = _mm256_mul_pd(fscal,dz00);
1179 /* Update vectorial force */
1180 fix0 = _mm256_add_pd(fix0,tx);
1181 fiy0 = _mm256_add_pd(fiy0,ty);
1182 fiz0 = _mm256_add_pd(fiz0,tz);
1184 fjx0 = _mm256_add_pd(fjx0,tx);
1185 fjy0 = _mm256_add_pd(fjy0,ty);
1186 fjz0 = _mm256_add_pd(fjz0,tz);
1188 /**************************
1189 * CALCULATE INTERACTIONS *
1190 **************************/
1192 r10 = _mm256_mul_pd(rsq10,rinv10);
1193 r10 = _mm256_andnot_pd(dummy_mask,r10);
1195 /* Compute parameters for interactions between i and j atoms */
1196 qq10 = _mm256_mul_pd(iq1,jq0);
1198 /* Calculate table index by multiplying r with table scale and truncate to integer */
1199 rt = _mm256_mul_pd(r10,vftabscale);
1200 vfitab = _mm256_cvttpd_epi32(rt);
1201 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1202 vfitab = _mm_slli_epi32(vfitab,2);
1204 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1205 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1206 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1207 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1208 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1209 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1210 Heps = _mm256_mul_pd(vfeps,H);
1211 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1212 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1213 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
1217 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1219 /* Calculate temporary vectorial force */
1220 tx = _mm256_mul_pd(fscal,dx10);
1221 ty = _mm256_mul_pd(fscal,dy10);
1222 tz = _mm256_mul_pd(fscal,dz10);
1224 /* Update vectorial force */
1225 fix1 = _mm256_add_pd(fix1,tx);
1226 fiy1 = _mm256_add_pd(fiy1,ty);
1227 fiz1 = _mm256_add_pd(fiz1,tz);
1229 fjx0 = _mm256_add_pd(fjx0,tx);
1230 fjy0 = _mm256_add_pd(fjy0,ty);
1231 fjz0 = _mm256_add_pd(fjz0,tz);
1233 /**************************
1234 * CALCULATE INTERACTIONS *
1235 **************************/
1237 r20 = _mm256_mul_pd(rsq20,rinv20);
1238 r20 = _mm256_andnot_pd(dummy_mask,r20);
1240 /* Compute parameters for interactions between i and j atoms */
1241 qq20 = _mm256_mul_pd(iq2,jq0);
1243 /* Calculate table index by multiplying r with table scale and truncate to integer */
1244 rt = _mm256_mul_pd(r20,vftabscale);
1245 vfitab = _mm256_cvttpd_epi32(rt);
1246 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1247 vfitab = _mm_slli_epi32(vfitab,2);
1249 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1250 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1251 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1252 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1253 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1254 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1255 Heps = _mm256_mul_pd(vfeps,H);
1256 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1257 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1258 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
1262 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1264 /* Calculate temporary vectorial force */
1265 tx = _mm256_mul_pd(fscal,dx20);
1266 ty = _mm256_mul_pd(fscal,dy20);
1267 tz = _mm256_mul_pd(fscal,dz20);
1269 /* Update vectorial force */
1270 fix2 = _mm256_add_pd(fix2,tx);
1271 fiy2 = _mm256_add_pd(fiy2,ty);
1272 fiz2 = _mm256_add_pd(fiz2,tz);
1274 fjx0 = _mm256_add_pd(fjx0,tx);
1275 fjy0 = _mm256_add_pd(fjy0,ty);
1276 fjz0 = _mm256_add_pd(fjz0,tz);
1278 /**************************
1279 * CALCULATE INTERACTIONS *
1280 **************************/
1282 r30 = _mm256_mul_pd(rsq30,rinv30);
1283 r30 = _mm256_andnot_pd(dummy_mask,r30);
1285 /* Compute parameters for interactions between i and j atoms */
1286 qq30 = _mm256_mul_pd(iq3,jq0);
1288 /* Calculate table index by multiplying r with table scale and truncate to integer */
1289 rt = _mm256_mul_pd(r30,vftabscale);
1290 vfitab = _mm256_cvttpd_epi32(rt);
1291 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1292 vfitab = _mm_slli_epi32(vfitab,2);
1294 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1295 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1296 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1297 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1298 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1299 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1300 Heps = _mm256_mul_pd(vfeps,H);
1301 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1302 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1303 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq30,FF),_mm256_mul_pd(vftabscale,rinv30)));
1307 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1309 /* Calculate temporary vectorial force */
1310 tx = _mm256_mul_pd(fscal,dx30);
1311 ty = _mm256_mul_pd(fscal,dy30);
1312 tz = _mm256_mul_pd(fscal,dz30);
1314 /* Update vectorial force */
1315 fix3 = _mm256_add_pd(fix3,tx);
1316 fiy3 = _mm256_add_pd(fiy3,ty);
1317 fiz3 = _mm256_add_pd(fiz3,tz);
1319 fjx0 = _mm256_add_pd(fjx0,tx);
1320 fjy0 = _mm256_add_pd(fjy0,ty);
1321 fjz0 = _mm256_add_pd(fjz0,tz);
1323 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1324 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1325 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1326 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1328 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1330 /* Inner loop uses 150 flops */
1333 /* End of innermost loop */
1335 gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1336 f+i_coord_offset,fshift+i_shift_offset);
1338 /* Increment number of inner iterations */
1339 inneriter += j_index_end - j_index_start;
1341 /* Outer loop uses 24 flops */
1344 /* Increment number of outer iterations */
1347 /* Update outer/inner flops */
1349 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*150);