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_ElecEw_VdwLJ_GeomP1P1_VF_avx_256_double
54 * Electrostatics interaction: Ewald
55 * VdW interaction: LennardJones
56 * Geometry: Particle-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEw_VdwLJ_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;
91 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
94 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
97 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
98 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
100 __m256d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
101 __m256d beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
103 __m256d dummy_mask,cutoff_mask;
104 __m128 tmpmask0,tmpmask1;
105 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
106 __m256d one = _mm256_set1_pd(1.0);
107 __m256d two = _mm256_set1_pd(2.0);
113 jindex = nlist->jindex;
115 shiftidx = nlist->shift;
117 shiftvec = fr->shift_vec[0];
118 fshift = fr->fshift[0];
119 facel = _mm256_set1_pd(fr->epsfac);
120 charge = mdatoms->chargeA;
121 nvdwtype = fr->ntype;
123 vdwtype = mdatoms->typeA;
125 sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
126 beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
127 beta2 = _mm256_mul_pd(beta,beta);
128 beta3 = _mm256_mul_pd(beta,beta2);
130 ewtab = fr->ic->tabq_coul_FDV0;
131 ewtabscale = _mm256_set1_pd(fr->ic->tabq_scale);
132 ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
134 /* Avoid stupid compiler warnings */
135 jnrA = jnrB = jnrC = jnrD = 0;
144 for(iidx=0;iidx<4*DIM;iidx++)
149 /* Start outer loop over neighborlists */
150 for(iidx=0; iidx<nri; iidx++)
152 /* Load shift vector for this list */
153 i_shift_offset = DIM*shiftidx[iidx];
155 /* Load limits for loop over neighbors */
156 j_index_start = jindex[iidx];
157 j_index_end = jindex[iidx+1];
159 /* Get outer coordinate index */
161 i_coord_offset = DIM*inr;
163 /* Load i particle coords and add shift vector */
164 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
166 fix0 = _mm256_setzero_pd();
167 fiy0 = _mm256_setzero_pd();
168 fiz0 = _mm256_setzero_pd();
170 /* Load parameters for i particles */
171 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
172 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
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);
202 /* Calculate squared distance and things based on it */
203 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
205 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
207 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
209 /* Load parameters for j particles */
210 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
211 charge+jnrC+0,charge+jnrD+0);
212 vdwjidx0A = 2*vdwtype[jnrA+0];
213 vdwjidx0B = 2*vdwtype[jnrB+0];
214 vdwjidx0C = 2*vdwtype[jnrC+0];
215 vdwjidx0D = 2*vdwtype[jnrD+0];
217 /**************************
218 * CALCULATE INTERACTIONS *
219 **************************/
221 r00 = _mm256_mul_pd(rsq00,rinv00);
223 /* Compute parameters for interactions between i and j atoms */
224 qq00 = _mm256_mul_pd(iq0,jq0);
225 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
226 vdwioffsetptr0+vdwjidx0B,
227 vdwioffsetptr0+vdwjidx0C,
228 vdwioffsetptr0+vdwjidx0D,
231 /* EWALD ELECTROSTATICS */
233 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
234 ewrt = _mm256_mul_pd(r00,ewtabscale);
235 ewitab = _mm256_cvttpd_epi32(ewrt);
236 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
237 ewitab = _mm_slli_epi32(ewitab,2);
238 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
239 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
240 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
241 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
242 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
243 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
244 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
245 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(rinv00,velec));
246 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
248 /* LENNARD-JONES DISPERSION/REPULSION */
250 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
251 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
252 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
253 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
254 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
256 /* Update potential sum for this i atom from the interaction with this j atom. */
257 velecsum = _mm256_add_pd(velecsum,velec);
258 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
260 fscal = _mm256_add_pd(felec,fvdw);
262 /* Calculate temporary vectorial force */
263 tx = _mm256_mul_pd(fscal,dx00);
264 ty = _mm256_mul_pd(fscal,dy00);
265 tz = _mm256_mul_pd(fscal,dz00);
267 /* Update vectorial force */
268 fix0 = _mm256_add_pd(fix0,tx);
269 fiy0 = _mm256_add_pd(fiy0,ty);
270 fiz0 = _mm256_add_pd(fiz0,tz);
272 fjptrA = f+j_coord_offsetA;
273 fjptrB = f+j_coord_offsetB;
274 fjptrC = f+j_coord_offsetC;
275 fjptrD = f+j_coord_offsetD;
276 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
278 /* Inner loop uses 53 flops */
284 /* Get j neighbor index, and coordinate index */
285 jnrlistA = jjnr[jidx];
286 jnrlistB = jjnr[jidx+1];
287 jnrlistC = jjnr[jidx+2];
288 jnrlistD = jjnr[jidx+3];
289 /* Sign of each element will be negative for non-real atoms.
290 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
291 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
293 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
295 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
296 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
297 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
299 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
300 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
301 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
302 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
303 j_coord_offsetA = DIM*jnrA;
304 j_coord_offsetB = DIM*jnrB;
305 j_coord_offsetC = DIM*jnrC;
306 j_coord_offsetD = DIM*jnrD;
308 /* load j atom coordinates */
309 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
310 x+j_coord_offsetC,x+j_coord_offsetD,
313 /* Calculate displacement vector */
314 dx00 = _mm256_sub_pd(ix0,jx0);
315 dy00 = _mm256_sub_pd(iy0,jy0);
316 dz00 = _mm256_sub_pd(iz0,jz0);
318 /* Calculate squared distance and things based on it */
319 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
321 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
323 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
325 /* Load parameters for j particles */
326 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
327 charge+jnrC+0,charge+jnrD+0);
328 vdwjidx0A = 2*vdwtype[jnrA+0];
329 vdwjidx0B = 2*vdwtype[jnrB+0];
330 vdwjidx0C = 2*vdwtype[jnrC+0];
331 vdwjidx0D = 2*vdwtype[jnrD+0];
333 /**************************
334 * CALCULATE INTERACTIONS *
335 **************************/
337 r00 = _mm256_mul_pd(rsq00,rinv00);
338 r00 = _mm256_andnot_pd(dummy_mask,r00);
340 /* Compute parameters for interactions between i and j atoms */
341 qq00 = _mm256_mul_pd(iq0,jq0);
342 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
343 vdwioffsetptr0+vdwjidx0B,
344 vdwioffsetptr0+vdwjidx0C,
345 vdwioffsetptr0+vdwjidx0D,
348 /* EWALD ELECTROSTATICS */
350 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
351 ewrt = _mm256_mul_pd(r00,ewtabscale);
352 ewitab = _mm256_cvttpd_epi32(ewrt);
353 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
354 ewitab = _mm_slli_epi32(ewitab,2);
355 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
356 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
357 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
358 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
359 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
360 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
361 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
362 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(rinv00,velec));
363 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
365 /* LENNARD-JONES DISPERSION/REPULSION */
367 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
368 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
369 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
370 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
371 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
373 /* Update potential sum for this i atom from the interaction with this j atom. */
374 velec = _mm256_andnot_pd(dummy_mask,velec);
375 velecsum = _mm256_add_pd(velecsum,velec);
376 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
377 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
379 fscal = _mm256_add_pd(felec,fvdw);
381 fscal = _mm256_andnot_pd(dummy_mask,fscal);
383 /* Calculate temporary vectorial force */
384 tx = _mm256_mul_pd(fscal,dx00);
385 ty = _mm256_mul_pd(fscal,dy00);
386 tz = _mm256_mul_pd(fscal,dz00);
388 /* Update vectorial force */
389 fix0 = _mm256_add_pd(fix0,tx);
390 fiy0 = _mm256_add_pd(fiy0,ty);
391 fiz0 = _mm256_add_pd(fiz0,tz);
393 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
394 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
395 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
396 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
397 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
399 /* Inner loop uses 54 flops */
402 /* End of innermost loop */
404 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
405 f+i_coord_offset,fshift+i_shift_offset);
408 /* Update potential energies */
409 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
410 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
412 /* Increment number of inner iterations */
413 inneriter += j_index_end - j_index_start;
415 /* Outer loop uses 9 flops */
418 /* Increment number of outer iterations */
421 /* Update outer/inner flops */
423 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*54);
426 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomP1P1_F_avx_256_double
427 * Electrostatics interaction: Ewald
428 * VdW interaction: LennardJones
429 * Geometry: Particle-Particle
430 * Calculate force/pot: Force
433 nb_kernel_ElecEw_VdwLJ_GeomP1P1_F_avx_256_double
434 (t_nblist * gmx_restrict nlist,
435 rvec * gmx_restrict xx,
436 rvec * gmx_restrict ff,
437 t_forcerec * gmx_restrict fr,
438 t_mdatoms * gmx_restrict mdatoms,
439 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
440 t_nrnb * gmx_restrict nrnb)
442 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
443 * just 0 for non-waters.
444 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
445 * jnr indices corresponding to data put in the four positions in the SIMD register.
447 int i_shift_offset,i_coord_offset,outeriter,inneriter;
448 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
449 int jnrA,jnrB,jnrC,jnrD;
450 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
451 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
452 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
453 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
455 real *shiftvec,*fshift,*x,*f;
456 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
458 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
459 real * vdwioffsetptr0;
460 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
461 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
462 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
463 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
464 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
467 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
470 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
471 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
473 __m256d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
474 __m256d beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
476 __m256d dummy_mask,cutoff_mask;
477 __m128 tmpmask0,tmpmask1;
478 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
479 __m256d one = _mm256_set1_pd(1.0);
480 __m256d two = _mm256_set1_pd(2.0);
486 jindex = nlist->jindex;
488 shiftidx = nlist->shift;
490 shiftvec = fr->shift_vec[0];
491 fshift = fr->fshift[0];
492 facel = _mm256_set1_pd(fr->epsfac);
493 charge = mdatoms->chargeA;
494 nvdwtype = fr->ntype;
496 vdwtype = mdatoms->typeA;
498 sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
499 beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
500 beta2 = _mm256_mul_pd(beta,beta);
501 beta3 = _mm256_mul_pd(beta,beta2);
503 ewtab = fr->ic->tabq_coul_F;
504 ewtabscale = _mm256_set1_pd(fr->ic->tabq_scale);
505 ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
507 /* Avoid stupid compiler warnings */
508 jnrA = jnrB = jnrC = jnrD = 0;
517 for(iidx=0;iidx<4*DIM;iidx++)
522 /* Start outer loop over neighborlists */
523 for(iidx=0; iidx<nri; iidx++)
525 /* Load shift vector for this list */
526 i_shift_offset = DIM*shiftidx[iidx];
528 /* Load limits for loop over neighbors */
529 j_index_start = jindex[iidx];
530 j_index_end = jindex[iidx+1];
532 /* Get outer coordinate index */
534 i_coord_offset = DIM*inr;
536 /* Load i particle coords and add shift vector */
537 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
539 fix0 = _mm256_setzero_pd();
540 fiy0 = _mm256_setzero_pd();
541 fiz0 = _mm256_setzero_pd();
543 /* Load parameters for i particles */
544 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
545 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
547 /* Start inner kernel loop */
548 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
551 /* Get j neighbor index, and coordinate index */
556 j_coord_offsetA = DIM*jnrA;
557 j_coord_offsetB = DIM*jnrB;
558 j_coord_offsetC = DIM*jnrC;
559 j_coord_offsetD = DIM*jnrD;
561 /* load j atom coordinates */
562 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
563 x+j_coord_offsetC,x+j_coord_offsetD,
566 /* Calculate displacement vector */
567 dx00 = _mm256_sub_pd(ix0,jx0);
568 dy00 = _mm256_sub_pd(iy0,jy0);
569 dz00 = _mm256_sub_pd(iz0,jz0);
571 /* Calculate squared distance and things based on it */
572 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
574 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
576 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
578 /* Load parameters for j particles */
579 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
580 charge+jnrC+0,charge+jnrD+0);
581 vdwjidx0A = 2*vdwtype[jnrA+0];
582 vdwjidx0B = 2*vdwtype[jnrB+0];
583 vdwjidx0C = 2*vdwtype[jnrC+0];
584 vdwjidx0D = 2*vdwtype[jnrD+0];
586 /**************************
587 * CALCULATE INTERACTIONS *
588 **************************/
590 r00 = _mm256_mul_pd(rsq00,rinv00);
592 /* Compute parameters for interactions between i and j atoms */
593 qq00 = _mm256_mul_pd(iq0,jq0);
594 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
595 vdwioffsetptr0+vdwjidx0B,
596 vdwioffsetptr0+vdwjidx0C,
597 vdwioffsetptr0+vdwjidx0D,
600 /* EWALD ELECTROSTATICS */
602 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
603 ewrt = _mm256_mul_pd(r00,ewtabscale);
604 ewitab = _mm256_cvttpd_epi32(ewrt);
605 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
606 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
607 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
609 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
610 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
612 /* LENNARD-JONES DISPERSION/REPULSION */
614 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
615 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
617 fscal = _mm256_add_pd(felec,fvdw);
619 /* Calculate temporary vectorial force */
620 tx = _mm256_mul_pd(fscal,dx00);
621 ty = _mm256_mul_pd(fscal,dy00);
622 tz = _mm256_mul_pd(fscal,dz00);
624 /* Update vectorial force */
625 fix0 = _mm256_add_pd(fix0,tx);
626 fiy0 = _mm256_add_pd(fiy0,ty);
627 fiz0 = _mm256_add_pd(fiz0,tz);
629 fjptrA = f+j_coord_offsetA;
630 fjptrB = f+j_coord_offsetB;
631 fjptrC = f+j_coord_offsetC;
632 fjptrD = f+j_coord_offsetD;
633 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
635 /* Inner loop uses 43 flops */
641 /* Get j neighbor index, and coordinate index */
642 jnrlistA = jjnr[jidx];
643 jnrlistB = jjnr[jidx+1];
644 jnrlistC = jjnr[jidx+2];
645 jnrlistD = jjnr[jidx+3];
646 /* Sign of each element will be negative for non-real atoms.
647 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
648 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
650 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
652 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
653 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
654 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
656 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
657 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
658 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
659 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
660 j_coord_offsetA = DIM*jnrA;
661 j_coord_offsetB = DIM*jnrB;
662 j_coord_offsetC = DIM*jnrC;
663 j_coord_offsetD = DIM*jnrD;
665 /* load j atom coordinates */
666 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
667 x+j_coord_offsetC,x+j_coord_offsetD,
670 /* Calculate displacement vector */
671 dx00 = _mm256_sub_pd(ix0,jx0);
672 dy00 = _mm256_sub_pd(iy0,jy0);
673 dz00 = _mm256_sub_pd(iz0,jz0);
675 /* Calculate squared distance and things based on it */
676 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
678 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
680 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
682 /* Load parameters for j particles */
683 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
684 charge+jnrC+0,charge+jnrD+0);
685 vdwjidx0A = 2*vdwtype[jnrA+0];
686 vdwjidx0B = 2*vdwtype[jnrB+0];
687 vdwjidx0C = 2*vdwtype[jnrC+0];
688 vdwjidx0D = 2*vdwtype[jnrD+0];
690 /**************************
691 * CALCULATE INTERACTIONS *
692 **************************/
694 r00 = _mm256_mul_pd(rsq00,rinv00);
695 r00 = _mm256_andnot_pd(dummy_mask,r00);
697 /* Compute parameters for interactions between i and j atoms */
698 qq00 = _mm256_mul_pd(iq0,jq0);
699 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
700 vdwioffsetptr0+vdwjidx0B,
701 vdwioffsetptr0+vdwjidx0C,
702 vdwioffsetptr0+vdwjidx0D,
705 /* EWALD ELECTROSTATICS */
707 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
708 ewrt = _mm256_mul_pd(r00,ewtabscale);
709 ewitab = _mm256_cvttpd_epi32(ewrt);
710 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
711 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
712 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
714 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
715 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
717 /* LENNARD-JONES DISPERSION/REPULSION */
719 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
720 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
722 fscal = _mm256_add_pd(felec,fvdw);
724 fscal = _mm256_andnot_pd(dummy_mask,fscal);
726 /* Calculate temporary vectorial force */
727 tx = _mm256_mul_pd(fscal,dx00);
728 ty = _mm256_mul_pd(fscal,dy00);
729 tz = _mm256_mul_pd(fscal,dz00);
731 /* Update vectorial force */
732 fix0 = _mm256_add_pd(fix0,tx);
733 fiy0 = _mm256_add_pd(fiy0,ty);
734 fiz0 = _mm256_add_pd(fiz0,tz);
736 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
737 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
738 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
739 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
740 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
742 /* Inner loop uses 44 flops */
745 /* End of innermost loop */
747 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
748 f+i_coord_offset,fshift+i_shift_offset);
750 /* Increment number of inner iterations */
751 inneriter += j_index_end - j_index_start;
753 /* Outer loop uses 7 flops */
756 /* Increment number of outer iterations */
759 /* Update outer/inner flops */
761 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*44);