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_ElecRF_VdwCSTab_GeomP1P1_VF_avx_256_double
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: CubicSplineTable
40 * Geometry: Particle-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRF_VdwCSTab_GeomP1P1_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 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
73 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
74 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
75 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
78 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
81 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
82 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
84 __m128i ifour = _mm_set1_epi32(4);
85 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
87 __m256d dummy_mask,cutoff_mask;
88 __m128 tmpmask0,tmpmask1;
89 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
90 __m256d one = _mm256_set1_pd(1.0);
91 __m256d two = _mm256_set1_pd(2.0);
97 jindex = nlist->jindex;
99 shiftidx = nlist->shift;
101 shiftvec = fr->shift_vec[0];
102 fshift = fr->fshift[0];
103 facel = _mm256_set1_pd(fr->epsfac);
104 charge = mdatoms->chargeA;
105 krf = _mm256_set1_pd(fr->ic->k_rf);
106 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
107 crf = _mm256_set1_pd(fr->ic->c_rf);
108 nvdwtype = fr->ntype;
110 vdwtype = mdatoms->typeA;
112 vftab = kernel_data->table_vdw->data;
113 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
115 /* Avoid stupid compiler warnings */
116 jnrA = jnrB = jnrC = jnrD = 0;
125 for(iidx=0;iidx<4*DIM;iidx++)
130 /* Start outer loop over neighborlists */
131 for(iidx=0; iidx<nri; iidx++)
133 /* Load shift vector for this list */
134 i_shift_offset = DIM*shiftidx[iidx];
136 /* Load limits for loop over neighbors */
137 j_index_start = jindex[iidx];
138 j_index_end = jindex[iidx+1];
140 /* Get outer coordinate index */
142 i_coord_offset = DIM*inr;
144 /* Load i particle coords and add shift vector */
145 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
147 fix0 = _mm256_setzero_pd();
148 fiy0 = _mm256_setzero_pd();
149 fiz0 = _mm256_setzero_pd();
151 /* Load parameters for i particles */
152 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
153 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
155 /* Reset potential sums */
156 velecsum = _mm256_setzero_pd();
157 vvdwsum = _mm256_setzero_pd();
159 /* Start inner kernel loop */
160 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
163 /* Get j neighbor index, and coordinate index */
168 j_coord_offsetA = DIM*jnrA;
169 j_coord_offsetB = DIM*jnrB;
170 j_coord_offsetC = DIM*jnrC;
171 j_coord_offsetD = DIM*jnrD;
173 /* load j atom coordinates */
174 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
175 x+j_coord_offsetC,x+j_coord_offsetD,
178 /* Calculate displacement vector */
179 dx00 = _mm256_sub_pd(ix0,jx0);
180 dy00 = _mm256_sub_pd(iy0,jy0);
181 dz00 = _mm256_sub_pd(iz0,jz0);
183 /* Calculate squared distance and things based on it */
184 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
186 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
188 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
190 /* Load parameters for j particles */
191 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
192 charge+jnrC+0,charge+jnrD+0);
193 vdwjidx0A = 2*vdwtype[jnrA+0];
194 vdwjidx0B = 2*vdwtype[jnrB+0];
195 vdwjidx0C = 2*vdwtype[jnrC+0];
196 vdwjidx0D = 2*vdwtype[jnrD+0];
198 /**************************
199 * CALCULATE INTERACTIONS *
200 **************************/
202 r00 = _mm256_mul_pd(rsq00,rinv00);
204 /* Compute parameters for interactions between i and j atoms */
205 qq00 = _mm256_mul_pd(iq0,jq0);
206 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
207 vdwioffsetptr0+vdwjidx0B,
208 vdwioffsetptr0+vdwjidx0C,
209 vdwioffsetptr0+vdwjidx0D,
212 /* Calculate table index by multiplying r with table scale and truncate to integer */
213 rt = _mm256_mul_pd(r00,vftabscale);
214 vfitab = _mm256_cvttpd_epi32(rt);
215 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
216 vfitab = _mm_slli_epi32(vfitab,3);
218 /* REACTION-FIELD ELECTROSTATICS */
219 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
220 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
222 /* CUBIC SPLINE TABLE DISPERSION */
223 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
224 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
225 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
226 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
227 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
228 Heps = _mm256_mul_pd(vfeps,H);
229 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
230 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
231 vvdw6 = _mm256_mul_pd(c6_00,VV);
232 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
233 fvdw6 = _mm256_mul_pd(c6_00,FF);
235 /* CUBIC SPLINE TABLE REPULSION */
236 vfitab = _mm_add_epi32(vfitab,ifour);
237 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
238 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
239 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
240 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
241 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
242 Heps = _mm256_mul_pd(vfeps,H);
243 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
244 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
245 vvdw12 = _mm256_mul_pd(c12_00,VV);
246 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
247 fvdw12 = _mm256_mul_pd(c12_00,FF);
248 vvdw = _mm256_add_pd(vvdw12,vvdw6);
249 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
251 /* Update potential sum for this i atom from the interaction with this j atom. */
252 velecsum = _mm256_add_pd(velecsum,velec);
253 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
255 fscal = _mm256_add_pd(felec,fvdw);
257 /* Calculate temporary vectorial force */
258 tx = _mm256_mul_pd(fscal,dx00);
259 ty = _mm256_mul_pd(fscal,dy00);
260 tz = _mm256_mul_pd(fscal,dz00);
262 /* Update vectorial force */
263 fix0 = _mm256_add_pd(fix0,tx);
264 fiy0 = _mm256_add_pd(fiy0,ty);
265 fiz0 = _mm256_add_pd(fiz0,tz);
267 fjptrA = f+j_coord_offsetA;
268 fjptrB = f+j_coord_offsetB;
269 fjptrC = f+j_coord_offsetC;
270 fjptrD = f+j_coord_offsetD;
271 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
273 /* Inner loop uses 67 flops */
279 /* Get j neighbor index, and coordinate index */
280 jnrlistA = jjnr[jidx];
281 jnrlistB = jjnr[jidx+1];
282 jnrlistC = jjnr[jidx+2];
283 jnrlistD = jjnr[jidx+3];
284 /* Sign of each element will be negative for non-real atoms.
285 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
286 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
288 tmpmask0 = gmx_mm_castsi128_pd(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
290 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
291 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
292 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
294 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
295 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
296 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
297 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
298 j_coord_offsetA = DIM*jnrA;
299 j_coord_offsetB = DIM*jnrB;
300 j_coord_offsetC = DIM*jnrC;
301 j_coord_offsetD = DIM*jnrD;
303 /* load j atom coordinates */
304 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
305 x+j_coord_offsetC,x+j_coord_offsetD,
308 /* Calculate displacement vector */
309 dx00 = _mm256_sub_pd(ix0,jx0);
310 dy00 = _mm256_sub_pd(iy0,jy0);
311 dz00 = _mm256_sub_pd(iz0,jz0);
313 /* Calculate squared distance and things based on it */
314 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
316 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
318 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
320 /* Load parameters for j particles */
321 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
322 charge+jnrC+0,charge+jnrD+0);
323 vdwjidx0A = 2*vdwtype[jnrA+0];
324 vdwjidx0B = 2*vdwtype[jnrB+0];
325 vdwjidx0C = 2*vdwtype[jnrC+0];
326 vdwjidx0D = 2*vdwtype[jnrD+0];
328 /**************************
329 * CALCULATE INTERACTIONS *
330 **************************/
332 r00 = _mm256_mul_pd(rsq00,rinv00);
333 r00 = _mm256_andnot_pd(dummy_mask,r00);
335 /* Compute parameters for interactions between i and j atoms */
336 qq00 = _mm256_mul_pd(iq0,jq0);
337 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
338 vdwioffsetptr0+vdwjidx0B,
339 vdwioffsetptr0+vdwjidx0C,
340 vdwioffsetptr0+vdwjidx0D,
343 /* Calculate table index by multiplying r with table scale and truncate to integer */
344 rt = _mm256_mul_pd(r00,vftabscale);
345 vfitab = _mm256_cvttpd_epi32(rt);
346 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
347 vfitab = _mm_slli_epi32(vfitab,3);
349 /* REACTION-FIELD ELECTROSTATICS */
350 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
351 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
353 /* CUBIC SPLINE TABLE DISPERSION */
354 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
355 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
356 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
357 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
358 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
359 Heps = _mm256_mul_pd(vfeps,H);
360 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
361 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
362 vvdw6 = _mm256_mul_pd(c6_00,VV);
363 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
364 fvdw6 = _mm256_mul_pd(c6_00,FF);
366 /* CUBIC SPLINE TABLE REPULSION */
367 vfitab = _mm_add_epi32(vfitab,ifour);
368 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
369 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
370 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
371 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
372 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
373 Heps = _mm256_mul_pd(vfeps,H);
374 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
375 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
376 vvdw12 = _mm256_mul_pd(c12_00,VV);
377 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
378 fvdw12 = _mm256_mul_pd(c12_00,FF);
379 vvdw = _mm256_add_pd(vvdw12,vvdw6);
380 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
382 /* Update potential sum for this i atom from the interaction with this j atom. */
383 velec = _mm256_andnot_pd(dummy_mask,velec);
384 velecsum = _mm256_add_pd(velecsum,velec);
385 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
386 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
388 fscal = _mm256_add_pd(felec,fvdw);
390 fscal = _mm256_andnot_pd(dummy_mask,fscal);
392 /* Calculate temporary vectorial force */
393 tx = _mm256_mul_pd(fscal,dx00);
394 ty = _mm256_mul_pd(fscal,dy00);
395 tz = _mm256_mul_pd(fscal,dz00);
397 /* Update vectorial force */
398 fix0 = _mm256_add_pd(fix0,tx);
399 fiy0 = _mm256_add_pd(fiy0,ty);
400 fiz0 = _mm256_add_pd(fiz0,tz);
402 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
403 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
404 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
405 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
406 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
408 /* Inner loop uses 68 flops */
411 /* End of innermost loop */
413 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
414 f+i_coord_offset,fshift+i_shift_offset);
417 /* Update potential energies */
418 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
419 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
421 /* Increment number of inner iterations */
422 inneriter += j_index_end - j_index_start;
424 /* Outer loop uses 9 flops */
427 /* Increment number of outer iterations */
430 /* Update outer/inner flops */
432 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*68);
435 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomP1P1_F_avx_256_double
436 * Electrostatics interaction: ReactionField
437 * VdW interaction: CubicSplineTable
438 * Geometry: Particle-Particle
439 * Calculate force/pot: Force
442 nb_kernel_ElecRF_VdwCSTab_GeomP1P1_F_avx_256_double
443 (t_nblist * gmx_restrict nlist,
444 rvec * gmx_restrict xx,
445 rvec * gmx_restrict ff,
446 t_forcerec * gmx_restrict fr,
447 t_mdatoms * gmx_restrict mdatoms,
448 nb_kernel_data_t * gmx_restrict kernel_data,
449 t_nrnb * gmx_restrict nrnb)
451 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
452 * just 0 for non-waters.
453 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
454 * jnr indices corresponding to data put in the four positions in the SIMD register.
456 int i_shift_offset,i_coord_offset,outeriter,inneriter;
457 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
458 int jnrA,jnrB,jnrC,jnrD;
459 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
460 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
461 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
462 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
464 real *shiftvec,*fshift,*x,*f;
465 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
467 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
468 real * vdwioffsetptr0;
469 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
470 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
471 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
472 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
473 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
476 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
479 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
480 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
482 __m128i ifour = _mm_set1_epi32(4);
483 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
485 __m256d dummy_mask,cutoff_mask;
486 __m128 tmpmask0,tmpmask1;
487 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
488 __m256d one = _mm256_set1_pd(1.0);
489 __m256d two = _mm256_set1_pd(2.0);
495 jindex = nlist->jindex;
497 shiftidx = nlist->shift;
499 shiftvec = fr->shift_vec[0];
500 fshift = fr->fshift[0];
501 facel = _mm256_set1_pd(fr->epsfac);
502 charge = mdatoms->chargeA;
503 krf = _mm256_set1_pd(fr->ic->k_rf);
504 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
505 crf = _mm256_set1_pd(fr->ic->c_rf);
506 nvdwtype = fr->ntype;
508 vdwtype = mdatoms->typeA;
510 vftab = kernel_data->table_vdw->data;
511 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
513 /* Avoid stupid compiler warnings */
514 jnrA = jnrB = jnrC = jnrD = 0;
523 for(iidx=0;iidx<4*DIM;iidx++)
528 /* Start outer loop over neighborlists */
529 for(iidx=0; iidx<nri; iidx++)
531 /* Load shift vector for this list */
532 i_shift_offset = DIM*shiftidx[iidx];
534 /* Load limits for loop over neighbors */
535 j_index_start = jindex[iidx];
536 j_index_end = jindex[iidx+1];
538 /* Get outer coordinate index */
540 i_coord_offset = DIM*inr;
542 /* Load i particle coords and add shift vector */
543 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
545 fix0 = _mm256_setzero_pd();
546 fiy0 = _mm256_setzero_pd();
547 fiz0 = _mm256_setzero_pd();
549 /* Load parameters for i particles */
550 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
551 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
553 /* Start inner kernel loop */
554 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
557 /* Get j neighbor index, and coordinate index */
562 j_coord_offsetA = DIM*jnrA;
563 j_coord_offsetB = DIM*jnrB;
564 j_coord_offsetC = DIM*jnrC;
565 j_coord_offsetD = DIM*jnrD;
567 /* load j atom coordinates */
568 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
569 x+j_coord_offsetC,x+j_coord_offsetD,
572 /* Calculate displacement vector */
573 dx00 = _mm256_sub_pd(ix0,jx0);
574 dy00 = _mm256_sub_pd(iy0,jy0);
575 dz00 = _mm256_sub_pd(iz0,jz0);
577 /* Calculate squared distance and things based on it */
578 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
580 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
582 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
584 /* Load parameters for j particles */
585 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
586 charge+jnrC+0,charge+jnrD+0);
587 vdwjidx0A = 2*vdwtype[jnrA+0];
588 vdwjidx0B = 2*vdwtype[jnrB+0];
589 vdwjidx0C = 2*vdwtype[jnrC+0];
590 vdwjidx0D = 2*vdwtype[jnrD+0];
592 /**************************
593 * CALCULATE INTERACTIONS *
594 **************************/
596 r00 = _mm256_mul_pd(rsq00,rinv00);
598 /* Compute parameters for interactions between i and j atoms */
599 qq00 = _mm256_mul_pd(iq0,jq0);
600 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
601 vdwioffsetptr0+vdwjidx0B,
602 vdwioffsetptr0+vdwjidx0C,
603 vdwioffsetptr0+vdwjidx0D,
606 /* Calculate table index by multiplying r with table scale and truncate to integer */
607 rt = _mm256_mul_pd(r00,vftabscale);
608 vfitab = _mm256_cvttpd_epi32(rt);
609 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
610 vfitab = _mm_slli_epi32(vfitab,3);
612 /* REACTION-FIELD ELECTROSTATICS */
613 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
615 /* CUBIC SPLINE TABLE DISPERSION */
616 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
617 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
618 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
619 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
620 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
621 Heps = _mm256_mul_pd(vfeps,H);
622 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
623 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
624 fvdw6 = _mm256_mul_pd(c6_00,FF);
626 /* CUBIC SPLINE TABLE REPULSION */
627 vfitab = _mm_add_epi32(vfitab,ifour);
628 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
629 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
630 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
631 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
632 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
633 Heps = _mm256_mul_pd(vfeps,H);
634 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
635 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
636 fvdw12 = _mm256_mul_pd(c12_00,FF);
637 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
639 fscal = _mm256_add_pd(felec,fvdw);
641 /* Calculate temporary vectorial force */
642 tx = _mm256_mul_pd(fscal,dx00);
643 ty = _mm256_mul_pd(fscal,dy00);
644 tz = _mm256_mul_pd(fscal,dz00);
646 /* Update vectorial force */
647 fix0 = _mm256_add_pd(fix0,tx);
648 fiy0 = _mm256_add_pd(fiy0,ty);
649 fiz0 = _mm256_add_pd(fiz0,tz);
651 fjptrA = f+j_coord_offsetA;
652 fjptrB = f+j_coord_offsetB;
653 fjptrC = f+j_coord_offsetC;
654 fjptrD = f+j_coord_offsetD;
655 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
657 /* Inner loop uses 54 flops */
663 /* Get j neighbor index, and coordinate index */
664 jnrlistA = jjnr[jidx];
665 jnrlistB = jjnr[jidx+1];
666 jnrlistC = jjnr[jidx+2];
667 jnrlistD = jjnr[jidx+3];
668 /* Sign of each element will be negative for non-real atoms.
669 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
670 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
672 tmpmask0 = gmx_mm_castsi128_pd(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
674 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
675 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
676 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
678 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
679 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
680 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
681 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
682 j_coord_offsetA = DIM*jnrA;
683 j_coord_offsetB = DIM*jnrB;
684 j_coord_offsetC = DIM*jnrC;
685 j_coord_offsetD = DIM*jnrD;
687 /* load j atom coordinates */
688 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
689 x+j_coord_offsetC,x+j_coord_offsetD,
692 /* Calculate displacement vector */
693 dx00 = _mm256_sub_pd(ix0,jx0);
694 dy00 = _mm256_sub_pd(iy0,jy0);
695 dz00 = _mm256_sub_pd(iz0,jz0);
697 /* Calculate squared distance and things based on it */
698 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
700 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
702 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
704 /* Load parameters for j particles */
705 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
706 charge+jnrC+0,charge+jnrD+0);
707 vdwjidx0A = 2*vdwtype[jnrA+0];
708 vdwjidx0B = 2*vdwtype[jnrB+0];
709 vdwjidx0C = 2*vdwtype[jnrC+0];
710 vdwjidx0D = 2*vdwtype[jnrD+0];
712 /**************************
713 * CALCULATE INTERACTIONS *
714 **************************/
716 r00 = _mm256_mul_pd(rsq00,rinv00);
717 r00 = _mm256_andnot_pd(dummy_mask,r00);
719 /* Compute parameters for interactions between i and j atoms */
720 qq00 = _mm256_mul_pd(iq0,jq0);
721 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
722 vdwioffsetptr0+vdwjidx0B,
723 vdwioffsetptr0+vdwjidx0C,
724 vdwioffsetptr0+vdwjidx0D,
727 /* Calculate table index by multiplying r with table scale and truncate to integer */
728 rt = _mm256_mul_pd(r00,vftabscale);
729 vfitab = _mm256_cvttpd_epi32(rt);
730 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
731 vfitab = _mm_slli_epi32(vfitab,3);
733 /* REACTION-FIELD ELECTROSTATICS */
734 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
736 /* CUBIC SPLINE TABLE DISPERSION */
737 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
738 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
739 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
740 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
741 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
742 Heps = _mm256_mul_pd(vfeps,H);
743 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
744 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
745 fvdw6 = _mm256_mul_pd(c6_00,FF);
747 /* CUBIC SPLINE TABLE REPULSION */
748 vfitab = _mm_add_epi32(vfitab,ifour);
749 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
750 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
751 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
752 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
753 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
754 Heps = _mm256_mul_pd(vfeps,H);
755 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
756 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
757 fvdw12 = _mm256_mul_pd(c12_00,FF);
758 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
760 fscal = _mm256_add_pd(felec,fvdw);
762 fscal = _mm256_andnot_pd(dummy_mask,fscal);
764 /* Calculate temporary vectorial force */
765 tx = _mm256_mul_pd(fscal,dx00);
766 ty = _mm256_mul_pd(fscal,dy00);
767 tz = _mm256_mul_pd(fscal,dz00);
769 /* Update vectorial force */
770 fix0 = _mm256_add_pd(fix0,tx);
771 fiy0 = _mm256_add_pd(fiy0,ty);
772 fiz0 = _mm256_add_pd(fiz0,tz);
774 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
775 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
776 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
777 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
778 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
780 /* Inner loop uses 55 flops */
783 /* End of innermost loop */
785 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
786 f+i_coord_offset,fshift+i_shift_offset);
788 /* Increment number of inner iterations */
789 inneriter += j_index_end - j_index_start;
791 /* Outer loop uses 7 flops */
794 /* Increment number of outer iterations */
797 /* Update outer/inner flops */
799 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*55);