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_ElecNone_VdwCSTab_GeomP1P1_VF_avx_256_double
38 * Electrostatics interaction: None
39 * VdW interaction: CubicSplineTable
40 * Geometry: Particle-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecNone_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;
76 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
79 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
80 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
82 __m128i ifour = _mm_set1_epi32(4);
83 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
85 __m256d dummy_mask,cutoff_mask;
86 __m128 tmpmask0,tmpmask1;
87 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
88 __m256d one = _mm256_set1_pd(1.0);
89 __m256d two = _mm256_set1_pd(2.0);
95 jindex = nlist->jindex;
97 shiftidx = nlist->shift;
99 shiftvec = fr->shift_vec[0];
100 fshift = fr->fshift[0];
101 nvdwtype = fr->ntype;
103 vdwtype = mdatoms->typeA;
105 vftab = kernel_data->table_vdw->data;
106 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
108 /* Avoid stupid compiler warnings */
109 jnrA = jnrB = jnrC = jnrD = 0;
118 for(iidx=0;iidx<4*DIM;iidx++)
123 /* Start outer loop over neighborlists */
124 for(iidx=0; iidx<nri; iidx++)
126 /* Load shift vector for this list */
127 i_shift_offset = DIM*shiftidx[iidx];
129 /* Load limits for loop over neighbors */
130 j_index_start = jindex[iidx];
131 j_index_end = jindex[iidx+1];
133 /* Get outer coordinate index */
135 i_coord_offset = DIM*inr;
137 /* Load i particle coords and add shift vector */
138 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
140 fix0 = _mm256_setzero_pd();
141 fiy0 = _mm256_setzero_pd();
142 fiz0 = _mm256_setzero_pd();
144 /* Load parameters for i particles */
145 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
147 /* Reset potential sums */
148 vvdwsum = _mm256_setzero_pd();
150 /* Start inner kernel loop */
151 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
154 /* Get j neighbor index, and coordinate index */
159 j_coord_offsetA = DIM*jnrA;
160 j_coord_offsetB = DIM*jnrB;
161 j_coord_offsetC = DIM*jnrC;
162 j_coord_offsetD = DIM*jnrD;
164 /* load j atom coordinates */
165 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
166 x+j_coord_offsetC,x+j_coord_offsetD,
169 /* Calculate displacement vector */
170 dx00 = _mm256_sub_pd(ix0,jx0);
171 dy00 = _mm256_sub_pd(iy0,jy0);
172 dz00 = _mm256_sub_pd(iz0,jz0);
174 /* Calculate squared distance and things based on it */
175 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
177 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
179 /* Load parameters for j particles */
180 vdwjidx0A = 2*vdwtype[jnrA+0];
181 vdwjidx0B = 2*vdwtype[jnrB+0];
182 vdwjidx0C = 2*vdwtype[jnrC+0];
183 vdwjidx0D = 2*vdwtype[jnrD+0];
185 /**************************
186 * CALCULATE INTERACTIONS *
187 **************************/
189 r00 = _mm256_mul_pd(rsq00,rinv00);
191 /* Compute parameters for interactions between i and j atoms */
192 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
193 vdwioffsetptr0+vdwjidx0B,
194 vdwioffsetptr0+vdwjidx0C,
195 vdwioffsetptr0+vdwjidx0D,
198 /* Calculate table index by multiplying r with table scale and truncate to integer */
199 rt = _mm256_mul_pd(r00,vftabscale);
200 vfitab = _mm256_cvttpd_epi32(rt);
201 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
202 vfitab = _mm_slli_epi32(vfitab,3);
204 /* CUBIC SPLINE TABLE DISPERSION */
205 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
206 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
207 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
208 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
209 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
210 Heps = _mm256_mul_pd(vfeps,H);
211 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
212 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
213 vvdw6 = _mm256_mul_pd(c6_00,VV);
214 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
215 fvdw6 = _mm256_mul_pd(c6_00,FF);
217 /* CUBIC SPLINE TABLE REPULSION */
218 vfitab = _mm_add_epi32(vfitab,ifour);
219 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
220 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
221 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
222 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
223 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
224 Heps = _mm256_mul_pd(vfeps,H);
225 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
226 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
227 vvdw12 = _mm256_mul_pd(c12_00,VV);
228 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
229 fvdw12 = _mm256_mul_pd(c12_00,FF);
230 vvdw = _mm256_add_pd(vvdw12,vvdw6);
231 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
233 /* Update potential sum for this i atom from the interaction with this j atom. */
234 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
238 /* Calculate temporary vectorial force */
239 tx = _mm256_mul_pd(fscal,dx00);
240 ty = _mm256_mul_pd(fscal,dy00);
241 tz = _mm256_mul_pd(fscal,dz00);
243 /* Update vectorial force */
244 fix0 = _mm256_add_pd(fix0,tx);
245 fiy0 = _mm256_add_pd(fiy0,ty);
246 fiz0 = _mm256_add_pd(fiz0,tz);
248 fjptrA = f+j_coord_offsetA;
249 fjptrB = f+j_coord_offsetB;
250 fjptrC = f+j_coord_offsetC;
251 fjptrD = f+j_coord_offsetD;
252 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
254 /* Inner loop uses 56 flops */
260 /* Get j neighbor index, and coordinate index */
261 jnrlistA = jjnr[jidx];
262 jnrlistB = jjnr[jidx+1];
263 jnrlistC = jjnr[jidx+2];
264 jnrlistD = jjnr[jidx+3];
265 /* Sign of each element will be negative for non-real atoms.
266 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
267 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
269 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
271 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
272 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
273 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
275 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
276 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
277 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
278 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
279 j_coord_offsetA = DIM*jnrA;
280 j_coord_offsetB = DIM*jnrB;
281 j_coord_offsetC = DIM*jnrC;
282 j_coord_offsetD = DIM*jnrD;
284 /* load j atom coordinates */
285 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
286 x+j_coord_offsetC,x+j_coord_offsetD,
289 /* Calculate displacement vector */
290 dx00 = _mm256_sub_pd(ix0,jx0);
291 dy00 = _mm256_sub_pd(iy0,jy0);
292 dz00 = _mm256_sub_pd(iz0,jz0);
294 /* Calculate squared distance and things based on it */
295 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
297 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
299 /* Load parameters for j particles */
300 vdwjidx0A = 2*vdwtype[jnrA+0];
301 vdwjidx0B = 2*vdwtype[jnrB+0];
302 vdwjidx0C = 2*vdwtype[jnrC+0];
303 vdwjidx0D = 2*vdwtype[jnrD+0];
305 /**************************
306 * CALCULATE INTERACTIONS *
307 **************************/
309 r00 = _mm256_mul_pd(rsq00,rinv00);
310 r00 = _mm256_andnot_pd(dummy_mask,r00);
312 /* Compute parameters for interactions between i and j atoms */
313 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
314 vdwioffsetptr0+vdwjidx0B,
315 vdwioffsetptr0+vdwjidx0C,
316 vdwioffsetptr0+vdwjidx0D,
319 /* Calculate table index by multiplying r with table scale and truncate to integer */
320 rt = _mm256_mul_pd(r00,vftabscale);
321 vfitab = _mm256_cvttpd_epi32(rt);
322 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
323 vfitab = _mm_slli_epi32(vfitab,3);
325 /* CUBIC SPLINE TABLE DISPERSION */
326 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
327 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
328 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
329 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
330 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
331 Heps = _mm256_mul_pd(vfeps,H);
332 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
333 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
334 vvdw6 = _mm256_mul_pd(c6_00,VV);
335 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
336 fvdw6 = _mm256_mul_pd(c6_00,FF);
338 /* CUBIC SPLINE TABLE REPULSION */
339 vfitab = _mm_add_epi32(vfitab,ifour);
340 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
341 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
342 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
343 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
344 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
345 Heps = _mm256_mul_pd(vfeps,H);
346 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
347 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
348 vvdw12 = _mm256_mul_pd(c12_00,VV);
349 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
350 fvdw12 = _mm256_mul_pd(c12_00,FF);
351 vvdw = _mm256_add_pd(vvdw12,vvdw6);
352 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
354 /* Update potential sum for this i atom from the interaction with this j atom. */
355 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
356 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
360 fscal = _mm256_andnot_pd(dummy_mask,fscal);
362 /* Calculate temporary vectorial force */
363 tx = _mm256_mul_pd(fscal,dx00);
364 ty = _mm256_mul_pd(fscal,dy00);
365 tz = _mm256_mul_pd(fscal,dz00);
367 /* Update vectorial force */
368 fix0 = _mm256_add_pd(fix0,tx);
369 fiy0 = _mm256_add_pd(fiy0,ty);
370 fiz0 = _mm256_add_pd(fiz0,tz);
372 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
373 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
374 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
375 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
376 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
378 /* Inner loop uses 57 flops */
381 /* End of innermost loop */
383 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
384 f+i_coord_offset,fshift+i_shift_offset);
387 /* Update potential energies */
388 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
390 /* Increment number of inner iterations */
391 inneriter += j_index_end - j_index_start;
393 /* Outer loop uses 7 flops */
396 /* Increment number of outer iterations */
399 /* Update outer/inner flops */
401 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*7 + inneriter*57);
404 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwCSTab_GeomP1P1_F_avx_256_double
405 * Electrostatics interaction: None
406 * VdW interaction: CubicSplineTable
407 * Geometry: Particle-Particle
408 * Calculate force/pot: Force
411 nb_kernel_ElecNone_VdwCSTab_GeomP1P1_F_avx_256_double
412 (t_nblist * gmx_restrict nlist,
413 rvec * gmx_restrict xx,
414 rvec * gmx_restrict ff,
415 t_forcerec * gmx_restrict fr,
416 t_mdatoms * gmx_restrict mdatoms,
417 nb_kernel_data_t * gmx_restrict kernel_data,
418 t_nrnb * gmx_restrict nrnb)
420 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
421 * just 0 for non-waters.
422 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
423 * jnr indices corresponding to data put in the four positions in the SIMD register.
425 int i_shift_offset,i_coord_offset,outeriter,inneriter;
426 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
427 int jnrA,jnrB,jnrC,jnrD;
428 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
429 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
430 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
431 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
433 real *shiftvec,*fshift,*x,*f;
434 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
436 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
437 real * vdwioffsetptr0;
438 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
439 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
440 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
441 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
443 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
446 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
447 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
449 __m128i ifour = _mm_set1_epi32(4);
450 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
452 __m256d dummy_mask,cutoff_mask;
453 __m128 tmpmask0,tmpmask1;
454 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
455 __m256d one = _mm256_set1_pd(1.0);
456 __m256d two = _mm256_set1_pd(2.0);
462 jindex = nlist->jindex;
464 shiftidx = nlist->shift;
466 shiftvec = fr->shift_vec[0];
467 fshift = fr->fshift[0];
468 nvdwtype = fr->ntype;
470 vdwtype = mdatoms->typeA;
472 vftab = kernel_data->table_vdw->data;
473 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
475 /* Avoid stupid compiler warnings */
476 jnrA = jnrB = jnrC = jnrD = 0;
485 for(iidx=0;iidx<4*DIM;iidx++)
490 /* Start outer loop over neighborlists */
491 for(iidx=0; iidx<nri; iidx++)
493 /* Load shift vector for this list */
494 i_shift_offset = DIM*shiftidx[iidx];
496 /* Load limits for loop over neighbors */
497 j_index_start = jindex[iidx];
498 j_index_end = jindex[iidx+1];
500 /* Get outer coordinate index */
502 i_coord_offset = DIM*inr;
504 /* Load i particle coords and add shift vector */
505 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
507 fix0 = _mm256_setzero_pd();
508 fiy0 = _mm256_setzero_pd();
509 fiz0 = _mm256_setzero_pd();
511 /* Load parameters for i particles */
512 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
514 /* Start inner kernel loop */
515 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
518 /* Get j neighbor index, and coordinate index */
523 j_coord_offsetA = DIM*jnrA;
524 j_coord_offsetB = DIM*jnrB;
525 j_coord_offsetC = DIM*jnrC;
526 j_coord_offsetD = DIM*jnrD;
528 /* load j atom coordinates */
529 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
530 x+j_coord_offsetC,x+j_coord_offsetD,
533 /* Calculate displacement vector */
534 dx00 = _mm256_sub_pd(ix0,jx0);
535 dy00 = _mm256_sub_pd(iy0,jy0);
536 dz00 = _mm256_sub_pd(iz0,jz0);
538 /* Calculate squared distance and things based on it */
539 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
541 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
543 /* Load parameters for j particles */
544 vdwjidx0A = 2*vdwtype[jnrA+0];
545 vdwjidx0B = 2*vdwtype[jnrB+0];
546 vdwjidx0C = 2*vdwtype[jnrC+0];
547 vdwjidx0D = 2*vdwtype[jnrD+0];
549 /**************************
550 * CALCULATE INTERACTIONS *
551 **************************/
553 r00 = _mm256_mul_pd(rsq00,rinv00);
555 /* Compute parameters for interactions between i and j atoms */
556 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
557 vdwioffsetptr0+vdwjidx0B,
558 vdwioffsetptr0+vdwjidx0C,
559 vdwioffsetptr0+vdwjidx0D,
562 /* Calculate table index by multiplying r with table scale and truncate to integer */
563 rt = _mm256_mul_pd(r00,vftabscale);
564 vfitab = _mm256_cvttpd_epi32(rt);
565 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
566 vfitab = _mm_slli_epi32(vfitab,3);
568 /* CUBIC SPLINE TABLE DISPERSION */
569 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
570 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
571 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
572 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
573 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
574 Heps = _mm256_mul_pd(vfeps,H);
575 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
576 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
577 fvdw6 = _mm256_mul_pd(c6_00,FF);
579 /* CUBIC SPLINE TABLE REPULSION */
580 vfitab = _mm_add_epi32(vfitab,ifour);
581 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
582 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
583 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
584 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
585 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
586 Heps = _mm256_mul_pd(vfeps,H);
587 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
588 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
589 fvdw12 = _mm256_mul_pd(c12_00,FF);
590 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
594 /* Calculate temporary vectorial force */
595 tx = _mm256_mul_pd(fscal,dx00);
596 ty = _mm256_mul_pd(fscal,dy00);
597 tz = _mm256_mul_pd(fscal,dz00);
599 /* Update vectorial force */
600 fix0 = _mm256_add_pd(fix0,tx);
601 fiy0 = _mm256_add_pd(fiy0,ty);
602 fiz0 = _mm256_add_pd(fiz0,tz);
604 fjptrA = f+j_coord_offsetA;
605 fjptrB = f+j_coord_offsetB;
606 fjptrC = f+j_coord_offsetC;
607 fjptrD = f+j_coord_offsetD;
608 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
610 /* Inner loop uses 48 flops */
616 /* Get j neighbor index, and coordinate index */
617 jnrlistA = jjnr[jidx];
618 jnrlistB = jjnr[jidx+1];
619 jnrlistC = jjnr[jidx+2];
620 jnrlistD = jjnr[jidx+3];
621 /* Sign of each element will be negative for non-real atoms.
622 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
623 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
625 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
627 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
628 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
629 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
631 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
632 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
633 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
634 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
635 j_coord_offsetA = DIM*jnrA;
636 j_coord_offsetB = DIM*jnrB;
637 j_coord_offsetC = DIM*jnrC;
638 j_coord_offsetD = DIM*jnrD;
640 /* load j atom coordinates */
641 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
642 x+j_coord_offsetC,x+j_coord_offsetD,
645 /* Calculate displacement vector */
646 dx00 = _mm256_sub_pd(ix0,jx0);
647 dy00 = _mm256_sub_pd(iy0,jy0);
648 dz00 = _mm256_sub_pd(iz0,jz0);
650 /* Calculate squared distance and things based on it */
651 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
653 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
655 /* Load parameters for j particles */
656 vdwjidx0A = 2*vdwtype[jnrA+0];
657 vdwjidx0B = 2*vdwtype[jnrB+0];
658 vdwjidx0C = 2*vdwtype[jnrC+0];
659 vdwjidx0D = 2*vdwtype[jnrD+0];
661 /**************************
662 * CALCULATE INTERACTIONS *
663 **************************/
665 r00 = _mm256_mul_pd(rsq00,rinv00);
666 r00 = _mm256_andnot_pd(dummy_mask,r00);
668 /* Compute parameters for interactions between i and j atoms */
669 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
670 vdwioffsetptr0+vdwjidx0B,
671 vdwioffsetptr0+vdwjidx0C,
672 vdwioffsetptr0+vdwjidx0D,
675 /* Calculate table index by multiplying r with table scale and truncate to integer */
676 rt = _mm256_mul_pd(r00,vftabscale);
677 vfitab = _mm256_cvttpd_epi32(rt);
678 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
679 vfitab = _mm_slli_epi32(vfitab,3);
681 /* CUBIC SPLINE TABLE DISPERSION */
682 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
683 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
684 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
685 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
686 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
687 Heps = _mm256_mul_pd(vfeps,H);
688 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
689 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
690 fvdw6 = _mm256_mul_pd(c6_00,FF);
692 /* CUBIC SPLINE TABLE REPULSION */
693 vfitab = _mm_add_epi32(vfitab,ifour);
694 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
695 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
696 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
697 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
698 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
699 Heps = _mm256_mul_pd(vfeps,H);
700 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
701 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
702 fvdw12 = _mm256_mul_pd(c12_00,FF);
703 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
707 fscal = _mm256_andnot_pd(dummy_mask,fscal);
709 /* Calculate temporary vectorial force */
710 tx = _mm256_mul_pd(fscal,dx00);
711 ty = _mm256_mul_pd(fscal,dy00);
712 tz = _mm256_mul_pd(fscal,dz00);
714 /* Update vectorial force */
715 fix0 = _mm256_add_pd(fix0,tx);
716 fiy0 = _mm256_add_pd(fiy0,ty);
717 fiz0 = _mm256_add_pd(fiz0,tz);
719 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
720 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
721 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
722 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
723 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
725 /* Inner loop uses 49 flops */
728 /* End of innermost loop */
730 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
731 f+i_coord_offset,fshift+i_shift_offset);
733 /* Increment number of inner iterations */
734 inneriter += j_index_end - j_index_start;
736 /* Outer loop uses 6 flops */
739 /* Increment number of outer iterations */
742 /* Update outer/inner flops */
744 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*6 + inneriter*49);