2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2012,2013, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
36 * Note: this file was generated by the GROMACS avx_256_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gromacs/simd/math_x86_avx_256_double.h"
50 #include "kernelutil_x86_avx_256_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwCSTab_GeomP1P1_VF_avx_256_double
54 * Electrostatics interaction: None
55 * VdW interaction: CubicSplineTable
56 * Geometry: Particle-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecNone_VdwCSTab_GeomP1P1_VF_avx_256_double
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
78 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
79 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
80 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
82 real *shiftvec,*fshift,*x,*f;
83 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
85 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 real * vdwioffsetptr0;
87 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
89 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
90 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
92 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
95 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
96 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
98 __m128i ifour = _mm_set1_epi32(4);
99 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
101 __m256d dummy_mask,cutoff_mask;
102 __m128 tmpmask0,tmpmask1;
103 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
104 __m256d one = _mm256_set1_pd(1.0);
105 __m256d two = _mm256_set1_pd(2.0);
111 jindex = nlist->jindex;
113 shiftidx = nlist->shift;
115 shiftvec = fr->shift_vec[0];
116 fshift = fr->fshift[0];
117 nvdwtype = fr->ntype;
119 vdwtype = mdatoms->typeA;
121 vftab = kernel_data->table_vdw->data;
122 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
124 /* Avoid stupid compiler warnings */
125 jnrA = jnrB = jnrC = jnrD = 0;
134 for(iidx=0;iidx<4*DIM;iidx++)
139 /* Start outer loop over neighborlists */
140 for(iidx=0; iidx<nri; iidx++)
142 /* Load shift vector for this list */
143 i_shift_offset = DIM*shiftidx[iidx];
145 /* Load limits for loop over neighbors */
146 j_index_start = jindex[iidx];
147 j_index_end = jindex[iidx+1];
149 /* Get outer coordinate index */
151 i_coord_offset = DIM*inr;
153 /* Load i particle coords and add shift vector */
154 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
156 fix0 = _mm256_setzero_pd();
157 fiy0 = _mm256_setzero_pd();
158 fiz0 = _mm256_setzero_pd();
160 /* Load parameters for i particles */
161 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
163 /* Reset potential sums */
164 vvdwsum = _mm256_setzero_pd();
166 /* Start inner kernel loop */
167 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
170 /* Get j neighbor index, and coordinate index */
175 j_coord_offsetA = DIM*jnrA;
176 j_coord_offsetB = DIM*jnrB;
177 j_coord_offsetC = DIM*jnrC;
178 j_coord_offsetD = DIM*jnrD;
180 /* load j atom coordinates */
181 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
182 x+j_coord_offsetC,x+j_coord_offsetD,
185 /* Calculate displacement vector */
186 dx00 = _mm256_sub_pd(ix0,jx0);
187 dy00 = _mm256_sub_pd(iy0,jy0);
188 dz00 = _mm256_sub_pd(iz0,jz0);
190 /* Calculate squared distance and things based on it */
191 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
193 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
195 /* Load parameters for j particles */
196 vdwjidx0A = 2*vdwtype[jnrA+0];
197 vdwjidx0B = 2*vdwtype[jnrB+0];
198 vdwjidx0C = 2*vdwtype[jnrC+0];
199 vdwjidx0D = 2*vdwtype[jnrD+0];
201 /**************************
202 * CALCULATE INTERACTIONS *
203 **************************/
205 r00 = _mm256_mul_pd(rsq00,rinv00);
207 /* Compute parameters for interactions between i and j atoms */
208 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
209 vdwioffsetptr0+vdwjidx0B,
210 vdwioffsetptr0+vdwjidx0C,
211 vdwioffsetptr0+vdwjidx0D,
214 /* Calculate table index by multiplying r with table scale and truncate to integer */
215 rt = _mm256_mul_pd(r00,vftabscale);
216 vfitab = _mm256_cvttpd_epi32(rt);
217 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
218 vfitab = _mm_slli_epi32(vfitab,3);
220 /* CUBIC SPLINE TABLE DISPERSION */
221 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
222 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
223 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
224 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
225 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
226 Heps = _mm256_mul_pd(vfeps,H);
227 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
228 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
229 vvdw6 = _mm256_mul_pd(c6_00,VV);
230 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
231 fvdw6 = _mm256_mul_pd(c6_00,FF);
233 /* CUBIC SPLINE TABLE REPULSION */
234 vfitab = _mm_add_epi32(vfitab,ifour);
235 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
236 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
237 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
238 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
239 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
240 Heps = _mm256_mul_pd(vfeps,H);
241 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
242 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
243 vvdw12 = _mm256_mul_pd(c12_00,VV);
244 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
245 fvdw12 = _mm256_mul_pd(c12_00,FF);
246 vvdw = _mm256_add_pd(vvdw12,vvdw6);
247 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
249 /* Update potential sum for this i atom from the interaction with this j atom. */
250 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
254 /* Calculate temporary vectorial force */
255 tx = _mm256_mul_pd(fscal,dx00);
256 ty = _mm256_mul_pd(fscal,dy00);
257 tz = _mm256_mul_pd(fscal,dz00);
259 /* Update vectorial force */
260 fix0 = _mm256_add_pd(fix0,tx);
261 fiy0 = _mm256_add_pd(fiy0,ty);
262 fiz0 = _mm256_add_pd(fiz0,tz);
264 fjptrA = f+j_coord_offsetA;
265 fjptrB = f+j_coord_offsetB;
266 fjptrC = f+j_coord_offsetC;
267 fjptrD = f+j_coord_offsetD;
268 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
270 /* Inner loop uses 56 flops */
276 /* Get j neighbor index, and coordinate index */
277 jnrlistA = jjnr[jidx];
278 jnrlistB = jjnr[jidx+1];
279 jnrlistC = jjnr[jidx+2];
280 jnrlistD = jjnr[jidx+3];
281 /* Sign of each element will be negative for non-real atoms.
282 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
283 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
285 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
287 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
288 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
289 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
291 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
292 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
293 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
294 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
295 j_coord_offsetA = DIM*jnrA;
296 j_coord_offsetB = DIM*jnrB;
297 j_coord_offsetC = DIM*jnrC;
298 j_coord_offsetD = DIM*jnrD;
300 /* load j atom coordinates */
301 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
302 x+j_coord_offsetC,x+j_coord_offsetD,
305 /* Calculate displacement vector */
306 dx00 = _mm256_sub_pd(ix0,jx0);
307 dy00 = _mm256_sub_pd(iy0,jy0);
308 dz00 = _mm256_sub_pd(iz0,jz0);
310 /* Calculate squared distance and things based on it */
311 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
313 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
315 /* Load parameters for j particles */
316 vdwjidx0A = 2*vdwtype[jnrA+0];
317 vdwjidx0B = 2*vdwtype[jnrB+0];
318 vdwjidx0C = 2*vdwtype[jnrC+0];
319 vdwjidx0D = 2*vdwtype[jnrD+0];
321 /**************************
322 * CALCULATE INTERACTIONS *
323 **************************/
325 r00 = _mm256_mul_pd(rsq00,rinv00);
326 r00 = _mm256_andnot_pd(dummy_mask,r00);
328 /* Compute parameters for interactions between i and j atoms */
329 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
330 vdwioffsetptr0+vdwjidx0B,
331 vdwioffsetptr0+vdwjidx0C,
332 vdwioffsetptr0+vdwjidx0D,
335 /* Calculate table index by multiplying r with table scale and truncate to integer */
336 rt = _mm256_mul_pd(r00,vftabscale);
337 vfitab = _mm256_cvttpd_epi32(rt);
338 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
339 vfitab = _mm_slli_epi32(vfitab,3);
341 /* CUBIC SPLINE TABLE DISPERSION */
342 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
343 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
344 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
345 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
346 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
347 Heps = _mm256_mul_pd(vfeps,H);
348 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
349 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
350 vvdw6 = _mm256_mul_pd(c6_00,VV);
351 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
352 fvdw6 = _mm256_mul_pd(c6_00,FF);
354 /* CUBIC SPLINE TABLE REPULSION */
355 vfitab = _mm_add_epi32(vfitab,ifour);
356 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
357 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
358 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
359 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
360 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
361 Heps = _mm256_mul_pd(vfeps,H);
362 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
363 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
364 vvdw12 = _mm256_mul_pd(c12_00,VV);
365 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
366 fvdw12 = _mm256_mul_pd(c12_00,FF);
367 vvdw = _mm256_add_pd(vvdw12,vvdw6);
368 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
370 /* Update potential sum for this i atom from the interaction with this j atom. */
371 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
372 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
376 fscal = _mm256_andnot_pd(dummy_mask,fscal);
378 /* Calculate temporary vectorial force */
379 tx = _mm256_mul_pd(fscal,dx00);
380 ty = _mm256_mul_pd(fscal,dy00);
381 tz = _mm256_mul_pd(fscal,dz00);
383 /* Update vectorial force */
384 fix0 = _mm256_add_pd(fix0,tx);
385 fiy0 = _mm256_add_pd(fiy0,ty);
386 fiz0 = _mm256_add_pd(fiz0,tz);
388 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
389 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
390 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
391 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
392 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
394 /* Inner loop uses 57 flops */
397 /* End of innermost loop */
399 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
400 f+i_coord_offset,fshift+i_shift_offset);
403 /* Update potential energies */
404 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
406 /* Increment number of inner iterations */
407 inneriter += j_index_end - j_index_start;
409 /* Outer loop uses 7 flops */
412 /* Increment number of outer iterations */
415 /* Update outer/inner flops */
417 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*7 + inneriter*57);
420 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwCSTab_GeomP1P1_F_avx_256_double
421 * Electrostatics interaction: None
422 * VdW interaction: CubicSplineTable
423 * Geometry: Particle-Particle
424 * Calculate force/pot: Force
427 nb_kernel_ElecNone_VdwCSTab_GeomP1P1_F_avx_256_double
428 (t_nblist * gmx_restrict nlist,
429 rvec * gmx_restrict xx,
430 rvec * gmx_restrict ff,
431 t_forcerec * gmx_restrict fr,
432 t_mdatoms * gmx_restrict mdatoms,
433 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
434 t_nrnb * gmx_restrict nrnb)
436 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
437 * just 0 for non-waters.
438 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
439 * jnr indices corresponding to data put in the four positions in the SIMD register.
441 int i_shift_offset,i_coord_offset,outeriter,inneriter;
442 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
443 int jnrA,jnrB,jnrC,jnrD;
444 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
445 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
446 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
447 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
449 real *shiftvec,*fshift,*x,*f;
450 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
452 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
453 real * vdwioffsetptr0;
454 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
455 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
456 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
457 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
459 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
462 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
463 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
465 __m128i ifour = _mm_set1_epi32(4);
466 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
468 __m256d dummy_mask,cutoff_mask;
469 __m128 tmpmask0,tmpmask1;
470 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
471 __m256d one = _mm256_set1_pd(1.0);
472 __m256d two = _mm256_set1_pd(2.0);
478 jindex = nlist->jindex;
480 shiftidx = nlist->shift;
482 shiftvec = fr->shift_vec[0];
483 fshift = fr->fshift[0];
484 nvdwtype = fr->ntype;
486 vdwtype = mdatoms->typeA;
488 vftab = kernel_data->table_vdw->data;
489 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
491 /* Avoid stupid compiler warnings */
492 jnrA = jnrB = jnrC = jnrD = 0;
501 for(iidx=0;iidx<4*DIM;iidx++)
506 /* Start outer loop over neighborlists */
507 for(iidx=0; iidx<nri; iidx++)
509 /* Load shift vector for this list */
510 i_shift_offset = DIM*shiftidx[iidx];
512 /* Load limits for loop over neighbors */
513 j_index_start = jindex[iidx];
514 j_index_end = jindex[iidx+1];
516 /* Get outer coordinate index */
518 i_coord_offset = DIM*inr;
520 /* Load i particle coords and add shift vector */
521 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
523 fix0 = _mm256_setzero_pd();
524 fiy0 = _mm256_setzero_pd();
525 fiz0 = _mm256_setzero_pd();
527 /* Load parameters for i particles */
528 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
530 /* Start inner kernel loop */
531 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
534 /* Get j neighbor index, and coordinate index */
539 j_coord_offsetA = DIM*jnrA;
540 j_coord_offsetB = DIM*jnrB;
541 j_coord_offsetC = DIM*jnrC;
542 j_coord_offsetD = DIM*jnrD;
544 /* load j atom coordinates */
545 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
546 x+j_coord_offsetC,x+j_coord_offsetD,
549 /* Calculate displacement vector */
550 dx00 = _mm256_sub_pd(ix0,jx0);
551 dy00 = _mm256_sub_pd(iy0,jy0);
552 dz00 = _mm256_sub_pd(iz0,jz0);
554 /* Calculate squared distance and things based on it */
555 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
557 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
559 /* Load parameters for j particles */
560 vdwjidx0A = 2*vdwtype[jnrA+0];
561 vdwjidx0B = 2*vdwtype[jnrB+0];
562 vdwjidx0C = 2*vdwtype[jnrC+0];
563 vdwjidx0D = 2*vdwtype[jnrD+0];
565 /**************************
566 * CALCULATE INTERACTIONS *
567 **************************/
569 r00 = _mm256_mul_pd(rsq00,rinv00);
571 /* Compute parameters for interactions between i and j atoms */
572 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
573 vdwioffsetptr0+vdwjidx0B,
574 vdwioffsetptr0+vdwjidx0C,
575 vdwioffsetptr0+vdwjidx0D,
578 /* Calculate table index by multiplying r with table scale and truncate to integer */
579 rt = _mm256_mul_pd(r00,vftabscale);
580 vfitab = _mm256_cvttpd_epi32(rt);
581 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
582 vfitab = _mm_slli_epi32(vfitab,3);
584 /* CUBIC SPLINE TABLE DISPERSION */
585 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
586 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
587 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
588 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
589 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
590 Heps = _mm256_mul_pd(vfeps,H);
591 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
592 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
593 fvdw6 = _mm256_mul_pd(c6_00,FF);
595 /* CUBIC SPLINE TABLE REPULSION */
596 vfitab = _mm_add_epi32(vfitab,ifour);
597 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
598 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
599 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
600 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
601 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
602 Heps = _mm256_mul_pd(vfeps,H);
603 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
604 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
605 fvdw12 = _mm256_mul_pd(c12_00,FF);
606 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
610 /* Calculate temporary vectorial force */
611 tx = _mm256_mul_pd(fscal,dx00);
612 ty = _mm256_mul_pd(fscal,dy00);
613 tz = _mm256_mul_pd(fscal,dz00);
615 /* Update vectorial force */
616 fix0 = _mm256_add_pd(fix0,tx);
617 fiy0 = _mm256_add_pd(fiy0,ty);
618 fiz0 = _mm256_add_pd(fiz0,tz);
620 fjptrA = f+j_coord_offsetA;
621 fjptrB = f+j_coord_offsetB;
622 fjptrC = f+j_coord_offsetC;
623 fjptrD = f+j_coord_offsetD;
624 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
626 /* Inner loop uses 48 flops */
632 /* Get j neighbor index, and coordinate index */
633 jnrlistA = jjnr[jidx];
634 jnrlistB = jjnr[jidx+1];
635 jnrlistC = jjnr[jidx+2];
636 jnrlistD = jjnr[jidx+3];
637 /* Sign of each element will be negative for non-real atoms.
638 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
639 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
641 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
643 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
644 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
645 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
647 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
648 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
649 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
650 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
651 j_coord_offsetA = DIM*jnrA;
652 j_coord_offsetB = DIM*jnrB;
653 j_coord_offsetC = DIM*jnrC;
654 j_coord_offsetD = DIM*jnrD;
656 /* load j atom coordinates */
657 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
658 x+j_coord_offsetC,x+j_coord_offsetD,
661 /* Calculate displacement vector */
662 dx00 = _mm256_sub_pd(ix0,jx0);
663 dy00 = _mm256_sub_pd(iy0,jy0);
664 dz00 = _mm256_sub_pd(iz0,jz0);
666 /* Calculate squared distance and things based on it */
667 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
669 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
671 /* Load parameters for j particles */
672 vdwjidx0A = 2*vdwtype[jnrA+0];
673 vdwjidx0B = 2*vdwtype[jnrB+0];
674 vdwjidx0C = 2*vdwtype[jnrC+0];
675 vdwjidx0D = 2*vdwtype[jnrD+0];
677 /**************************
678 * CALCULATE INTERACTIONS *
679 **************************/
681 r00 = _mm256_mul_pd(rsq00,rinv00);
682 r00 = _mm256_andnot_pd(dummy_mask,r00);
684 /* Compute parameters for interactions between i and j atoms */
685 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
686 vdwioffsetptr0+vdwjidx0B,
687 vdwioffsetptr0+vdwjidx0C,
688 vdwioffsetptr0+vdwjidx0D,
691 /* Calculate table index by multiplying r with table scale and truncate to integer */
692 rt = _mm256_mul_pd(r00,vftabscale);
693 vfitab = _mm256_cvttpd_epi32(rt);
694 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
695 vfitab = _mm_slli_epi32(vfitab,3);
697 /* CUBIC SPLINE TABLE DISPERSION */
698 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
699 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
700 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
701 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
702 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
703 Heps = _mm256_mul_pd(vfeps,H);
704 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
705 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
706 fvdw6 = _mm256_mul_pd(c6_00,FF);
708 /* CUBIC SPLINE TABLE REPULSION */
709 vfitab = _mm_add_epi32(vfitab,ifour);
710 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
711 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
712 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
713 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
714 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
715 Heps = _mm256_mul_pd(vfeps,H);
716 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
717 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
718 fvdw12 = _mm256_mul_pd(c12_00,FF);
719 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
723 fscal = _mm256_andnot_pd(dummy_mask,fscal);
725 /* Calculate temporary vectorial force */
726 tx = _mm256_mul_pd(fscal,dx00);
727 ty = _mm256_mul_pd(fscal,dy00);
728 tz = _mm256_mul_pd(fscal,dz00);
730 /* Update vectorial force */
731 fix0 = _mm256_add_pd(fix0,tx);
732 fiy0 = _mm256_add_pd(fiy0,ty);
733 fiz0 = _mm256_add_pd(fiz0,tz);
735 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
736 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
737 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
738 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
739 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
741 /* Inner loop uses 49 flops */
744 /* End of innermost loop */
746 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
747 f+i_coord_offset,fshift+i_shift_offset);
749 /* Increment number of inner iterations */
750 inneriter += j_index_end - j_index_start;
752 /* Outer loop uses 6 flops */
755 /* Increment number of outer iterations */
758 /* Update outer/inner flops */
760 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*6 + inneriter*49);