2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2012,2013,2014, 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_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_avx_256_single.h"
48 #include "kernelutil_x86_avx_256_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4P1_VF_avx_256_single
52 * Electrostatics interaction: Ewald
53 * VdW interaction: LJEwald
54 * Geometry: Water4-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4P1_VF_avx_256_single
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrE,jnrF,jnrG,jnrH;
76 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
77 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
78 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
80 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
82 real *shiftvec,*fshift,*x,*f;
83 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
85 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 real * vdwioffsetptr0;
87 real * vdwgridioffsetptr0;
88 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
89 real * vdwioffsetptr1;
90 real * vdwgridioffsetptr1;
91 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
92 real * vdwioffsetptr2;
93 real * vdwgridioffsetptr2;
94 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
95 real * vdwioffsetptr3;
96 real * vdwgridioffsetptr3;
97 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
98 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
99 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
100 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
101 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
102 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
103 __m256 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
104 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
107 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
110 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
111 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
117 __m256 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
118 __m256 one_half = _mm256_set1_ps(0.5);
119 __m256 minus_one = _mm256_set1_ps(-1.0);
121 __m128i ewitab_lo,ewitab_hi;
122 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
123 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
125 __m256 dummy_mask,cutoff_mask;
126 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
127 __m256 one = _mm256_set1_ps(1.0);
128 __m256 two = _mm256_set1_ps(2.0);
134 jindex = nlist->jindex;
136 shiftidx = nlist->shift;
138 shiftvec = fr->shift_vec[0];
139 fshift = fr->fshift[0];
140 facel = _mm256_set1_ps(fr->epsfac);
141 charge = mdatoms->chargeA;
142 nvdwtype = fr->ntype;
144 vdwtype = mdatoms->typeA;
145 vdwgridparam = fr->ljpme_c6grid;
146 sh_lj_ewald = _mm256_set1_ps(fr->ic->sh_lj_ewald);
147 ewclj = _mm256_set1_ps(fr->ewaldcoeff_lj);
148 ewclj2 = _mm256_mul_ps(minus_one,_mm256_mul_ps(ewclj,ewclj));
150 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
151 beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
152 beta2 = _mm256_mul_ps(beta,beta);
153 beta3 = _mm256_mul_ps(beta,beta2);
155 ewtab = fr->ic->tabq_coul_FDV0;
156 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
157 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
159 /* Setup water-specific parameters */
160 inr = nlist->iinr[0];
161 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
162 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
163 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
164 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
165 vdwgridioffsetptr0 = vdwgridparam+2*nvdwtype*vdwtype[inr+0];
167 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
168 rcutoff_scalar = fr->rcoulomb;
169 rcutoff = _mm256_set1_ps(rcutoff_scalar);
170 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
172 sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
173 rvdw = _mm256_set1_ps(fr->rvdw);
175 /* Avoid stupid compiler warnings */
176 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
189 for(iidx=0;iidx<4*DIM;iidx++)
194 /* Start outer loop over neighborlists */
195 for(iidx=0; iidx<nri; iidx++)
197 /* Load shift vector for this list */
198 i_shift_offset = DIM*shiftidx[iidx];
200 /* Load limits for loop over neighbors */
201 j_index_start = jindex[iidx];
202 j_index_end = jindex[iidx+1];
204 /* Get outer coordinate index */
206 i_coord_offset = DIM*inr;
208 /* Load i particle coords and add shift vector */
209 gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
210 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
212 fix0 = _mm256_setzero_ps();
213 fiy0 = _mm256_setzero_ps();
214 fiz0 = _mm256_setzero_ps();
215 fix1 = _mm256_setzero_ps();
216 fiy1 = _mm256_setzero_ps();
217 fiz1 = _mm256_setzero_ps();
218 fix2 = _mm256_setzero_ps();
219 fiy2 = _mm256_setzero_ps();
220 fiz2 = _mm256_setzero_ps();
221 fix3 = _mm256_setzero_ps();
222 fiy3 = _mm256_setzero_ps();
223 fiz3 = _mm256_setzero_ps();
225 /* Reset potential sums */
226 velecsum = _mm256_setzero_ps();
227 vvdwsum = _mm256_setzero_ps();
229 /* Start inner kernel loop */
230 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
233 /* Get j neighbor index, and coordinate index */
242 j_coord_offsetA = DIM*jnrA;
243 j_coord_offsetB = DIM*jnrB;
244 j_coord_offsetC = DIM*jnrC;
245 j_coord_offsetD = DIM*jnrD;
246 j_coord_offsetE = DIM*jnrE;
247 j_coord_offsetF = DIM*jnrF;
248 j_coord_offsetG = DIM*jnrG;
249 j_coord_offsetH = DIM*jnrH;
251 /* load j atom coordinates */
252 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
253 x+j_coord_offsetC,x+j_coord_offsetD,
254 x+j_coord_offsetE,x+j_coord_offsetF,
255 x+j_coord_offsetG,x+j_coord_offsetH,
258 /* Calculate displacement vector */
259 dx00 = _mm256_sub_ps(ix0,jx0);
260 dy00 = _mm256_sub_ps(iy0,jy0);
261 dz00 = _mm256_sub_ps(iz0,jz0);
262 dx10 = _mm256_sub_ps(ix1,jx0);
263 dy10 = _mm256_sub_ps(iy1,jy0);
264 dz10 = _mm256_sub_ps(iz1,jz0);
265 dx20 = _mm256_sub_ps(ix2,jx0);
266 dy20 = _mm256_sub_ps(iy2,jy0);
267 dz20 = _mm256_sub_ps(iz2,jz0);
268 dx30 = _mm256_sub_ps(ix3,jx0);
269 dy30 = _mm256_sub_ps(iy3,jy0);
270 dz30 = _mm256_sub_ps(iz3,jz0);
272 /* Calculate squared distance and things based on it */
273 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
274 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
275 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
276 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
278 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
279 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
280 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
281 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
283 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
284 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
285 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
286 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
288 /* Load parameters for j particles */
289 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
290 charge+jnrC+0,charge+jnrD+0,
291 charge+jnrE+0,charge+jnrF+0,
292 charge+jnrG+0,charge+jnrH+0);
293 vdwjidx0A = 2*vdwtype[jnrA+0];
294 vdwjidx0B = 2*vdwtype[jnrB+0];
295 vdwjidx0C = 2*vdwtype[jnrC+0];
296 vdwjidx0D = 2*vdwtype[jnrD+0];
297 vdwjidx0E = 2*vdwtype[jnrE+0];
298 vdwjidx0F = 2*vdwtype[jnrF+0];
299 vdwjidx0G = 2*vdwtype[jnrG+0];
300 vdwjidx0H = 2*vdwtype[jnrH+0];
302 fjx0 = _mm256_setzero_ps();
303 fjy0 = _mm256_setzero_ps();
304 fjz0 = _mm256_setzero_ps();
306 /**************************
307 * CALCULATE INTERACTIONS *
308 **************************/
310 if (gmx_mm256_any_lt(rsq00,rcutoff2))
313 r00 = _mm256_mul_ps(rsq00,rinv00);
315 /* Compute parameters for interactions between i and j atoms */
316 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
317 vdwioffsetptr0+vdwjidx0B,
318 vdwioffsetptr0+vdwjidx0C,
319 vdwioffsetptr0+vdwjidx0D,
320 vdwioffsetptr0+vdwjidx0E,
321 vdwioffsetptr0+vdwjidx0F,
322 vdwioffsetptr0+vdwjidx0G,
323 vdwioffsetptr0+vdwjidx0H,
326 c6grid_00 = gmx_mm256_load_8real_swizzle_ps(vdwgridioffsetptr0+vdwjidx0A,
327 vdwgridioffsetptr0+vdwjidx0B,
328 vdwgridioffsetptr0+vdwjidx0C,
329 vdwgridioffsetptr0+vdwjidx0D,
330 vdwgridioffsetptr0+vdwjidx0E,
331 vdwgridioffsetptr0+vdwjidx0F,
332 vdwgridioffsetptr0+vdwjidx0G,
333 vdwgridioffsetptr0+vdwjidx0H);
335 /* Analytical LJ-PME */
336 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
337 ewcljrsq = _mm256_mul_ps(ewclj2,rsq00);
338 ewclj6 = _mm256_mul_ps(ewclj2,_mm256_mul_ps(ewclj2,ewclj2));
339 exponent = gmx_simd_exp_r(ewcljrsq);
340 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
341 poly = _mm256_mul_ps(exponent,_mm256_add_ps(_mm256_sub_ps(one,ewcljrsq),_mm256_mul_ps(_mm256_mul_ps(ewcljrsq,ewcljrsq),one_half)));
342 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
343 vvdw6 = _mm256_mul_ps(_mm256_sub_ps(c6_00,_mm256_mul_ps(c6grid_00,_mm256_sub_ps(one,poly))),rinvsix);
344 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
345 vvdw = _mm256_sub_ps(_mm256_mul_ps( _mm256_sub_ps(vvdw12 , _mm256_mul_ps(c12_00,_mm256_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
346 _mm256_mul_ps( _mm256_sub_ps(vvdw6,_mm256_add_ps(_mm256_mul_ps(c6_00,sh_vdw_invrcut6),_mm256_mul_ps(c6grid_00,sh_lj_ewald))),one_sixth));
347 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
348 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,_mm256_sub_ps(vvdw6,_mm256_mul_ps(_mm256_mul_ps(c6grid_00,one_sixth),_mm256_mul_ps(exponent,ewclj6)))),rinvsq00);
350 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
352 /* Update potential sum for this i atom from the interaction with this j atom. */
353 vvdw = _mm256_and_ps(vvdw,cutoff_mask);
354 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
358 fscal = _mm256_and_ps(fscal,cutoff_mask);
360 /* Calculate temporary vectorial force */
361 tx = _mm256_mul_ps(fscal,dx00);
362 ty = _mm256_mul_ps(fscal,dy00);
363 tz = _mm256_mul_ps(fscal,dz00);
365 /* Update vectorial force */
366 fix0 = _mm256_add_ps(fix0,tx);
367 fiy0 = _mm256_add_ps(fiy0,ty);
368 fiz0 = _mm256_add_ps(fiz0,tz);
370 fjx0 = _mm256_add_ps(fjx0,tx);
371 fjy0 = _mm256_add_ps(fjy0,ty);
372 fjz0 = _mm256_add_ps(fjz0,tz);
376 /**************************
377 * CALCULATE INTERACTIONS *
378 **************************/
380 if (gmx_mm256_any_lt(rsq10,rcutoff2))
383 r10 = _mm256_mul_ps(rsq10,rinv10);
385 /* Compute parameters for interactions between i and j atoms */
386 qq10 = _mm256_mul_ps(iq1,jq0);
388 /* EWALD ELECTROSTATICS */
390 /* Analytical PME correction */
391 zeta2 = _mm256_mul_ps(beta2,rsq10);
392 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
393 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
394 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
395 felec = _mm256_mul_ps(qq10,felec);
396 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
397 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
398 velec = _mm256_sub_ps(_mm256_sub_ps(rinv10,sh_ewald),pmecorrV);
399 velec = _mm256_mul_ps(qq10,velec);
401 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
403 /* Update potential sum for this i atom from the interaction with this j atom. */
404 velec = _mm256_and_ps(velec,cutoff_mask);
405 velecsum = _mm256_add_ps(velecsum,velec);
409 fscal = _mm256_and_ps(fscal,cutoff_mask);
411 /* Calculate temporary vectorial force */
412 tx = _mm256_mul_ps(fscal,dx10);
413 ty = _mm256_mul_ps(fscal,dy10);
414 tz = _mm256_mul_ps(fscal,dz10);
416 /* Update vectorial force */
417 fix1 = _mm256_add_ps(fix1,tx);
418 fiy1 = _mm256_add_ps(fiy1,ty);
419 fiz1 = _mm256_add_ps(fiz1,tz);
421 fjx0 = _mm256_add_ps(fjx0,tx);
422 fjy0 = _mm256_add_ps(fjy0,ty);
423 fjz0 = _mm256_add_ps(fjz0,tz);
427 /**************************
428 * CALCULATE INTERACTIONS *
429 **************************/
431 if (gmx_mm256_any_lt(rsq20,rcutoff2))
434 r20 = _mm256_mul_ps(rsq20,rinv20);
436 /* Compute parameters for interactions between i and j atoms */
437 qq20 = _mm256_mul_ps(iq2,jq0);
439 /* EWALD ELECTROSTATICS */
441 /* Analytical PME correction */
442 zeta2 = _mm256_mul_ps(beta2,rsq20);
443 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
444 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
445 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
446 felec = _mm256_mul_ps(qq20,felec);
447 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
448 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
449 velec = _mm256_sub_ps(_mm256_sub_ps(rinv20,sh_ewald),pmecorrV);
450 velec = _mm256_mul_ps(qq20,velec);
452 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
454 /* Update potential sum for this i atom from the interaction with this j atom. */
455 velec = _mm256_and_ps(velec,cutoff_mask);
456 velecsum = _mm256_add_ps(velecsum,velec);
460 fscal = _mm256_and_ps(fscal,cutoff_mask);
462 /* Calculate temporary vectorial force */
463 tx = _mm256_mul_ps(fscal,dx20);
464 ty = _mm256_mul_ps(fscal,dy20);
465 tz = _mm256_mul_ps(fscal,dz20);
467 /* Update vectorial force */
468 fix2 = _mm256_add_ps(fix2,tx);
469 fiy2 = _mm256_add_ps(fiy2,ty);
470 fiz2 = _mm256_add_ps(fiz2,tz);
472 fjx0 = _mm256_add_ps(fjx0,tx);
473 fjy0 = _mm256_add_ps(fjy0,ty);
474 fjz0 = _mm256_add_ps(fjz0,tz);
478 /**************************
479 * CALCULATE INTERACTIONS *
480 **************************/
482 if (gmx_mm256_any_lt(rsq30,rcutoff2))
485 r30 = _mm256_mul_ps(rsq30,rinv30);
487 /* Compute parameters for interactions between i and j atoms */
488 qq30 = _mm256_mul_ps(iq3,jq0);
490 /* EWALD ELECTROSTATICS */
492 /* Analytical PME correction */
493 zeta2 = _mm256_mul_ps(beta2,rsq30);
494 rinv3 = _mm256_mul_ps(rinvsq30,rinv30);
495 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
496 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
497 felec = _mm256_mul_ps(qq30,felec);
498 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
499 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
500 velec = _mm256_sub_ps(_mm256_sub_ps(rinv30,sh_ewald),pmecorrV);
501 velec = _mm256_mul_ps(qq30,velec);
503 cutoff_mask = _mm256_cmp_ps(rsq30,rcutoff2,_CMP_LT_OQ);
505 /* Update potential sum for this i atom from the interaction with this j atom. */
506 velec = _mm256_and_ps(velec,cutoff_mask);
507 velecsum = _mm256_add_ps(velecsum,velec);
511 fscal = _mm256_and_ps(fscal,cutoff_mask);
513 /* Calculate temporary vectorial force */
514 tx = _mm256_mul_ps(fscal,dx30);
515 ty = _mm256_mul_ps(fscal,dy30);
516 tz = _mm256_mul_ps(fscal,dz30);
518 /* Update vectorial force */
519 fix3 = _mm256_add_ps(fix3,tx);
520 fiy3 = _mm256_add_ps(fiy3,ty);
521 fiz3 = _mm256_add_ps(fiz3,tz);
523 fjx0 = _mm256_add_ps(fjx0,tx);
524 fjy0 = _mm256_add_ps(fjy0,ty);
525 fjz0 = _mm256_add_ps(fjz0,tz);
529 fjptrA = f+j_coord_offsetA;
530 fjptrB = f+j_coord_offsetB;
531 fjptrC = f+j_coord_offsetC;
532 fjptrD = f+j_coord_offsetD;
533 fjptrE = f+j_coord_offsetE;
534 fjptrF = f+j_coord_offsetF;
535 fjptrG = f+j_coord_offsetG;
536 fjptrH = f+j_coord_offsetH;
538 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
540 /* Inner loop uses 392 flops */
546 /* Get j neighbor index, and coordinate index */
547 jnrlistA = jjnr[jidx];
548 jnrlistB = jjnr[jidx+1];
549 jnrlistC = jjnr[jidx+2];
550 jnrlistD = jjnr[jidx+3];
551 jnrlistE = jjnr[jidx+4];
552 jnrlistF = jjnr[jidx+5];
553 jnrlistG = jjnr[jidx+6];
554 jnrlistH = jjnr[jidx+7];
555 /* Sign of each element will be negative for non-real atoms.
556 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
557 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
559 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
560 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
562 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
563 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
564 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
565 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
566 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
567 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
568 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
569 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
570 j_coord_offsetA = DIM*jnrA;
571 j_coord_offsetB = DIM*jnrB;
572 j_coord_offsetC = DIM*jnrC;
573 j_coord_offsetD = DIM*jnrD;
574 j_coord_offsetE = DIM*jnrE;
575 j_coord_offsetF = DIM*jnrF;
576 j_coord_offsetG = DIM*jnrG;
577 j_coord_offsetH = DIM*jnrH;
579 /* load j atom coordinates */
580 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
581 x+j_coord_offsetC,x+j_coord_offsetD,
582 x+j_coord_offsetE,x+j_coord_offsetF,
583 x+j_coord_offsetG,x+j_coord_offsetH,
586 /* Calculate displacement vector */
587 dx00 = _mm256_sub_ps(ix0,jx0);
588 dy00 = _mm256_sub_ps(iy0,jy0);
589 dz00 = _mm256_sub_ps(iz0,jz0);
590 dx10 = _mm256_sub_ps(ix1,jx0);
591 dy10 = _mm256_sub_ps(iy1,jy0);
592 dz10 = _mm256_sub_ps(iz1,jz0);
593 dx20 = _mm256_sub_ps(ix2,jx0);
594 dy20 = _mm256_sub_ps(iy2,jy0);
595 dz20 = _mm256_sub_ps(iz2,jz0);
596 dx30 = _mm256_sub_ps(ix3,jx0);
597 dy30 = _mm256_sub_ps(iy3,jy0);
598 dz30 = _mm256_sub_ps(iz3,jz0);
600 /* Calculate squared distance and things based on it */
601 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
602 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
603 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
604 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
606 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
607 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
608 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
609 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
611 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
612 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
613 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
614 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
616 /* Load parameters for j particles */
617 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
618 charge+jnrC+0,charge+jnrD+0,
619 charge+jnrE+0,charge+jnrF+0,
620 charge+jnrG+0,charge+jnrH+0);
621 vdwjidx0A = 2*vdwtype[jnrA+0];
622 vdwjidx0B = 2*vdwtype[jnrB+0];
623 vdwjidx0C = 2*vdwtype[jnrC+0];
624 vdwjidx0D = 2*vdwtype[jnrD+0];
625 vdwjidx0E = 2*vdwtype[jnrE+0];
626 vdwjidx0F = 2*vdwtype[jnrF+0];
627 vdwjidx0G = 2*vdwtype[jnrG+0];
628 vdwjidx0H = 2*vdwtype[jnrH+0];
630 fjx0 = _mm256_setzero_ps();
631 fjy0 = _mm256_setzero_ps();
632 fjz0 = _mm256_setzero_ps();
634 /**************************
635 * CALCULATE INTERACTIONS *
636 **************************/
638 if (gmx_mm256_any_lt(rsq00,rcutoff2))
641 r00 = _mm256_mul_ps(rsq00,rinv00);
642 r00 = _mm256_andnot_ps(dummy_mask,r00);
644 /* Compute parameters for interactions between i and j atoms */
645 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
646 vdwioffsetptr0+vdwjidx0B,
647 vdwioffsetptr0+vdwjidx0C,
648 vdwioffsetptr0+vdwjidx0D,
649 vdwioffsetptr0+vdwjidx0E,
650 vdwioffsetptr0+vdwjidx0F,
651 vdwioffsetptr0+vdwjidx0G,
652 vdwioffsetptr0+vdwjidx0H,
655 c6grid_00 = gmx_mm256_load_8real_swizzle_ps(vdwgridioffsetptr0+vdwjidx0A,
656 vdwgridioffsetptr0+vdwjidx0B,
657 vdwgridioffsetptr0+vdwjidx0C,
658 vdwgridioffsetptr0+vdwjidx0D,
659 vdwgridioffsetptr0+vdwjidx0E,
660 vdwgridioffsetptr0+vdwjidx0F,
661 vdwgridioffsetptr0+vdwjidx0G,
662 vdwgridioffsetptr0+vdwjidx0H);
664 /* Analytical LJ-PME */
665 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
666 ewcljrsq = _mm256_mul_ps(ewclj2,rsq00);
667 ewclj6 = _mm256_mul_ps(ewclj2,_mm256_mul_ps(ewclj2,ewclj2));
668 exponent = gmx_simd_exp_r(ewcljrsq);
669 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
670 poly = _mm256_mul_ps(exponent,_mm256_add_ps(_mm256_sub_ps(one,ewcljrsq),_mm256_mul_ps(_mm256_mul_ps(ewcljrsq,ewcljrsq),one_half)));
671 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
672 vvdw6 = _mm256_mul_ps(_mm256_sub_ps(c6_00,_mm256_mul_ps(c6grid_00,_mm256_sub_ps(one,poly))),rinvsix);
673 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
674 vvdw = _mm256_sub_ps(_mm256_mul_ps( _mm256_sub_ps(vvdw12 , _mm256_mul_ps(c12_00,_mm256_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
675 _mm256_mul_ps( _mm256_sub_ps(vvdw6,_mm256_add_ps(_mm256_mul_ps(c6_00,sh_vdw_invrcut6),_mm256_mul_ps(c6grid_00,sh_lj_ewald))),one_sixth));
676 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
677 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,_mm256_sub_ps(vvdw6,_mm256_mul_ps(_mm256_mul_ps(c6grid_00,one_sixth),_mm256_mul_ps(exponent,ewclj6)))),rinvsq00);
679 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
681 /* Update potential sum for this i atom from the interaction with this j atom. */
682 vvdw = _mm256_and_ps(vvdw,cutoff_mask);
683 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
684 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
688 fscal = _mm256_and_ps(fscal,cutoff_mask);
690 fscal = _mm256_andnot_ps(dummy_mask,fscal);
692 /* Calculate temporary vectorial force */
693 tx = _mm256_mul_ps(fscal,dx00);
694 ty = _mm256_mul_ps(fscal,dy00);
695 tz = _mm256_mul_ps(fscal,dz00);
697 /* Update vectorial force */
698 fix0 = _mm256_add_ps(fix0,tx);
699 fiy0 = _mm256_add_ps(fiy0,ty);
700 fiz0 = _mm256_add_ps(fiz0,tz);
702 fjx0 = _mm256_add_ps(fjx0,tx);
703 fjy0 = _mm256_add_ps(fjy0,ty);
704 fjz0 = _mm256_add_ps(fjz0,tz);
708 /**************************
709 * CALCULATE INTERACTIONS *
710 **************************/
712 if (gmx_mm256_any_lt(rsq10,rcutoff2))
715 r10 = _mm256_mul_ps(rsq10,rinv10);
716 r10 = _mm256_andnot_ps(dummy_mask,r10);
718 /* Compute parameters for interactions between i and j atoms */
719 qq10 = _mm256_mul_ps(iq1,jq0);
721 /* EWALD ELECTROSTATICS */
723 /* Analytical PME correction */
724 zeta2 = _mm256_mul_ps(beta2,rsq10);
725 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
726 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
727 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
728 felec = _mm256_mul_ps(qq10,felec);
729 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
730 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
731 velec = _mm256_sub_ps(_mm256_sub_ps(rinv10,sh_ewald),pmecorrV);
732 velec = _mm256_mul_ps(qq10,velec);
734 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
736 /* Update potential sum for this i atom from the interaction with this j atom. */
737 velec = _mm256_and_ps(velec,cutoff_mask);
738 velec = _mm256_andnot_ps(dummy_mask,velec);
739 velecsum = _mm256_add_ps(velecsum,velec);
743 fscal = _mm256_and_ps(fscal,cutoff_mask);
745 fscal = _mm256_andnot_ps(dummy_mask,fscal);
747 /* Calculate temporary vectorial force */
748 tx = _mm256_mul_ps(fscal,dx10);
749 ty = _mm256_mul_ps(fscal,dy10);
750 tz = _mm256_mul_ps(fscal,dz10);
752 /* Update vectorial force */
753 fix1 = _mm256_add_ps(fix1,tx);
754 fiy1 = _mm256_add_ps(fiy1,ty);
755 fiz1 = _mm256_add_ps(fiz1,tz);
757 fjx0 = _mm256_add_ps(fjx0,tx);
758 fjy0 = _mm256_add_ps(fjy0,ty);
759 fjz0 = _mm256_add_ps(fjz0,tz);
763 /**************************
764 * CALCULATE INTERACTIONS *
765 **************************/
767 if (gmx_mm256_any_lt(rsq20,rcutoff2))
770 r20 = _mm256_mul_ps(rsq20,rinv20);
771 r20 = _mm256_andnot_ps(dummy_mask,r20);
773 /* Compute parameters for interactions between i and j atoms */
774 qq20 = _mm256_mul_ps(iq2,jq0);
776 /* EWALD ELECTROSTATICS */
778 /* Analytical PME correction */
779 zeta2 = _mm256_mul_ps(beta2,rsq20);
780 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
781 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
782 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
783 felec = _mm256_mul_ps(qq20,felec);
784 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
785 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
786 velec = _mm256_sub_ps(_mm256_sub_ps(rinv20,sh_ewald),pmecorrV);
787 velec = _mm256_mul_ps(qq20,velec);
789 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
791 /* Update potential sum for this i atom from the interaction with this j atom. */
792 velec = _mm256_and_ps(velec,cutoff_mask);
793 velec = _mm256_andnot_ps(dummy_mask,velec);
794 velecsum = _mm256_add_ps(velecsum,velec);
798 fscal = _mm256_and_ps(fscal,cutoff_mask);
800 fscal = _mm256_andnot_ps(dummy_mask,fscal);
802 /* Calculate temporary vectorial force */
803 tx = _mm256_mul_ps(fscal,dx20);
804 ty = _mm256_mul_ps(fscal,dy20);
805 tz = _mm256_mul_ps(fscal,dz20);
807 /* Update vectorial force */
808 fix2 = _mm256_add_ps(fix2,tx);
809 fiy2 = _mm256_add_ps(fiy2,ty);
810 fiz2 = _mm256_add_ps(fiz2,tz);
812 fjx0 = _mm256_add_ps(fjx0,tx);
813 fjy0 = _mm256_add_ps(fjy0,ty);
814 fjz0 = _mm256_add_ps(fjz0,tz);
818 /**************************
819 * CALCULATE INTERACTIONS *
820 **************************/
822 if (gmx_mm256_any_lt(rsq30,rcutoff2))
825 r30 = _mm256_mul_ps(rsq30,rinv30);
826 r30 = _mm256_andnot_ps(dummy_mask,r30);
828 /* Compute parameters for interactions between i and j atoms */
829 qq30 = _mm256_mul_ps(iq3,jq0);
831 /* EWALD ELECTROSTATICS */
833 /* Analytical PME correction */
834 zeta2 = _mm256_mul_ps(beta2,rsq30);
835 rinv3 = _mm256_mul_ps(rinvsq30,rinv30);
836 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
837 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
838 felec = _mm256_mul_ps(qq30,felec);
839 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
840 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
841 velec = _mm256_sub_ps(_mm256_sub_ps(rinv30,sh_ewald),pmecorrV);
842 velec = _mm256_mul_ps(qq30,velec);
844 cutoff_mask = _mm256_cmp_ps(rsq30,rcutoff2,_CMP_LT_OQ);
846 /* Update potential sum for this i atom from the interaction with this j atom. */
847 velec = _mm256_and_ps(velec,cutoff_mask);
848 velec = _mm256_andnot_ps(dummy_mask,velec);
849 velecsum = _mm256_add_ps(velecsum,velec);
853 fscal = _mm256_and_ps(fscal,cutoff_mask);
855 fscal = _mm256_andnot_ps(dummy_mask,fscal);
857 /* Calculate temporary vectorial force */
858 tx = _mm256_mul_ps(fscal,dx30);
859 ty = _mm256_mul_ps(fscal,dy30);
860 tz = _mm256_mul_ps(fscal,dz30);
862 /* Update vectorial force */
863 fix3 = _mm256_add_ps(fix3,tx);
864 fiy3 = _mm256_add_ps(fiy3,ty);
865 fiz3 = _mm256_add_ps(fiz3,tz);
867 fjx0 = _mm256_add_ps(fjx0,tx);
868 fjy0 = _mm256_add_ps(fjy0,ty);
869 fjz0 = _mm256_add_ps(fjz0,tz);
873 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
874 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
875 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
876 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
877 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
878 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
879 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
880 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
882 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
884 /* Inner loop uses 396 flops */
887 /* End of innermost loop */
889 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
890 f+i_coord_offset,fshift+i_shift_offset);
893 /* Update potential energies */
894 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
895 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
897 /* Increment number of inner iterations */
898 inneriter += j_index_end - j_index_start;
900 /* Outer loop uses 26 flops */
903 /* Increment number of outer iterations */
906 /* Update outer/inner flops */
908 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*396);
911 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4P1_F_avx_256_single
912 * Electrostatics interaction: Ewald
913 * VdW interaction: LJEwald
914 * Geometry: Water4-Particle
915 * Calculate force/pot: Force
918 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4P1_F_avx_256_single
919 (t_nblist * gmx_restrict nlist,
920 rvec * gmx_restrict xx,
921 rvec * gmx_restrict ff,
922 t_forcerec * gmx_restrict fr,
923 t_mdatoms * gmx_restrict mdatoms,
924 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
925 t_nrnb * gmx_restrict nrnb)
927 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
928 * just 0 for non-waters.
929 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
930 * jnr indices corresponding to data put in the four positions in the SIMD register.
932 int i_shift_offset,i_coord_offset,outeriter,inneriter;
933 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
934 int jnrA,jnrB,jnrC,jnrD;
935 int jnrE,jnrF,jnrG,jnrH;
936 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
937 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
938 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
939 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
940 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
942 real *shiftvec,*fshift,*x,*f;
943 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
945 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
946 real * vdwioffsetptr0;
947 real * vdwgridioffsetptr0;
948 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
949 real * vdwioffsetptr1;
950 real * vdwgridioffsetptr1;
951 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
952 real * vdwioffsetptr2;
953 real * vdwgridioffsetptr2;
954 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
955 real * vdwioffsetptr3;
956 real * vdwgridioffsetptr3;
957 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
958 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
959 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
960 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
961 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
962 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
963 __m256 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
964 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
967 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
970 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
971 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
977 __m256 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
978 __m256 one_half = _mm256_set1_ps(0.5);
979 __m256 minus_one = _mm256_set1_ps(-1.0);
981 __m128i ewitab_lo,ewitab_hi;
982 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
983 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
985 __m256 dummy_mask,cutoff_mask;
986 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
987 __m256 one = _mm256_set1_ps(1.0);
988 __m256 two = _mm256_set1_ps(2.0);
994 jindex = nlist->jindex;
996 shiftidx = nlist->shift;
998 shiftvec = fr->shift_vec[0];
999 fshift = fr->fshift[0];
1000 facel = _mm256_set1_ps(fr->epsfac);
1001 charge = mdatoms->chargeA;
1002 nvdwtype = fr->ntype;
1003 vdwparam = fr->nbfp;
1004 vdwtype = mdatoms->typeA;
1005 vdwgridparam = fr->ljpme_c6grid;
1006 sh_lj_ewald = _mm256_set1_ps(fr->ic->sh_lj_ewald);
1007 ewclj = _mm256_set1_ps(fr->ewaldcoeff_lj);
1008 ewclj2 = _mm256_mul_ps(minus_one,_mm256_mul_ps(ewclj,ewclj));
1010 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
1011 beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
1012 beta2 = _mm256_mul_ps(beta,beta);
1013 beta3 = _mm256_mul_ps(beta,beta2);
1015 ewtab = fr->ic->tabq_coul_F;
1016 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
1017 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
1019 /* Setup water-specific parameters */
1020 inr = nlist->iinr[0];
1021 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
1022 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
1023 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
1024 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
1025 vdwgridioffsetptr0 = vdwgridparam+2*nvdwtype*vdwtype[inr+0];
1027 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1028 rcutoff_scalar = fr->rcoulomb;
1029 rcutoff = _mm256_set1_ps(rcutoff_scalar);
1030 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
1032 sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
1033 rvdw = _mm256_set1_ps(fr->rvdw);
1035 /* Avoid stupid compiler warnings */
1036 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
1037 j_coord_offsetA = 0;
1038 j_coord_offsetB = 0;
1039 j_coord_offsetC = 0;
1040 j_coord_offsetD = 0;
1041 j_coord_offsetE = 0;
1042 j_coord_offsetF = 0;
1043 j_coord_offsetG = 0;
1044 j_coord_offsetH = 0;
1049 for(iidx=0;iidx<4*DIM;iidx++)
1051 scratch[iidx] = 0.0;
1054 /* Start outer loop over neighborlists */
1055 for(iidx=0; iidx<nri; iidx++)
1057 /* Load shift vector for this list */
1058 i_shift_offset = DIM*shiftidx[iidx];
1060 /* Load limits for loop over neighbors */
1061 j_index_start = jindex[iidx];
1062 j_index_end = jindex[iidx+1];
1064 /* Get outer coordinate index */
1066 i_coord_offset = DIM*inr;
1068 /* Load i particle coords and add shift vector */
1069 gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1070 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1072 fix0 = _mm256_setzero_ps();
1073 fiy0 = _mm256_setzero_ps();
1074 fiz0 = _mm256_setzero_ps();
1075 fix1 = _mm256_setzero_ps();
1076 fiy1 = _mm256_setzero_ps();
1077 fiz1 = _mm256_setzero_ps();
1078 fix2 = _mm256_setzero_ps();
1079 fiy2 = _mm256_setzero_ps();
1080 fiz2 = _mm256_setzero_ps();
1081 fix3 = _mm256_setzero_ps();
1082 fiy3 = _mm256_setzero_ps();
1083 fiz3 = _mm256_setzero_ps();
1085 /* Start inner kernel loop */
1086 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
1089 /* Get j neighbor index, and coordinate index */
1091 jnrB = jjnr[jidx+1];
1092 jnrC = jjnr[jidx+2];
1093 jnrD = jjnr[jidx+3];
1094 jnrE = jjnr[jidx+4];
1095 jnrF = jjnr[jidx+5];
1096 jnrG = jjnr[jidx+6];
1097 jnrH = jjnr[jidx+7];
1098 j_coord_offsetA = DIM*jnrA;
1099 j_coord_offsetB = DIM*jnrB;
1100 j_coord_offsetC = DIM*jnrC;
1101 j_coord_offsetD = DIM*jnrD;
1102 j_coord_offsetE = DIM*jnrE;
1103 j_coord_offsetF = DIM*jnrF;
1104 j_coord_offsetG = DIM*jnrG;
1105 j_coord_offsetH = DIM*jnrH;
1107 /* load j atom coordinates */
1108 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1109 x+j_coord_offsetC,x+j_coord_offsetD,
1110 x+j_coord_offsetE,x+j_coord_offsetF,
1111 x+j_coord_offsetG,x+j_coord_offsetH,
1114 /* Calculate displacement vector */
1115 dx00 = _mm256_sub_ps(ix0,jx0);
1116 dy00 = _mm256_sub_ps(iy0,jy0);
1117 dz00 = _mm256_sub_ps(iz0,jz0);
1118 dx10 = _mm256_sub_ps(ix1,jx0);
1119 dy10 = _mm256_sub_ps(iy1,jy0);
1120 dz10 = _mm256_sub_ps(iz1,jz0);
1121 dx20 = _mm256_sub_ps(ix2,jx0);
1122 dy20 = _mm256_sub_ps(iy2,jy0);
1123 dz20 = _mm256_sub_ps(iz2,jz0);
1124 dx30 = _mm256_sub_ps(ix3,jx0);
1125 dy30 = _mm256_sub_ps(iy3,jy0);
1126 dz30 = _mm256_sub_ps(iz3,jz0);
1128 /* Calculate squared distance and things based on it */
1129 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1130 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1131 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1132 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
1134 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
1135 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
1136 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
1137 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
1139 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
1140 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
1141 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
1142 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
1144 /* Load parameters for j particles */
1145 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1146 charge+jnrC+0,charge+jnrD+0,
1147 charge+jnrE+0,charge+jnrF+0,
1148 charge+jnrG+0,charge+jnrH+0);
1149 vdwjidx0A = 2*vdwtype[jnrA+0];
1150 vdwjidx0B = 2*vdwtype[jnrB+0];
1151 vdwjidx0C = 2*vdwtype[jnrC+0];
1152 vdwjidx0D = 2*vdwtype[jnrD+0];
1153 vdwjidx0E = 2*vdwtype[jnrE+0];
1154 vdwjidx0F = 2*vdwtype[jnrF+0];
1155 vdwjidx0G = 2*vdwtype[jnrG+0];
1156 vdwjidx0H = 2*vdwtype[jnrH+0];
1158 fjx0 = _mm256_setzero_ps();
1159 fjy0 = _mm256_setzero_ps();
1160 fjz0 = _mm256_setzero_ps();
1162 /**************************
1163 * CALCULATE INTERACTIONS *
1164 **************************/
1166 if (gmx_mm256_any_lt(rsq00,rcutoff2))
1169 r00 = _mm256_mul_ps(rsq00,rinv00);
1171 /* Compute parameters for interactions between i and j atoms */
1172 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1173 vdwioffsetptr0+vdwjidx0B,
1174 vdwioffsetptr0+vdwjidx0C,
1175 vdwioffsetptr0+vdwjidx0D,
1176 vdwioffsetptr0+vdwjidx0E,
1177 vdwioffsetptr0+vdwjidx0F,
1178 vdwioffsetptr0+vdwjidx0G,
1179 vdwioffsetptr0+vdwjidx0H,
1182 c6grid_00 = gmx_mm256_load_8real_swizzle_ps(vdwgridioffsetptr0+vdwjidx0A,
1183 vdwgridioffsetptr0+vdwjidx0B,
1184 vdwgridioffsetptr0+vdwjidx0C,
1185 vdwgridioffsetptr0+vdwjidx0D,
1186 vdwgridioffsetptr0+vdwjidx0E,
1187 vdwgridioffsetptr0+vdwjidx0F,
1188 vdwgridioffsetptr0+vdwjidx0G,
1189 vdwgridioffsetptr0+vdwjidx0H);
1191 /* Analytical LJ-PME */
1192 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1193 ewcljrsq = _mm256_mul_ps(ewclj2,rsq00);
1194 ewclj6 = _mm256_mul_ps(ewclj2,_mm256_mul_ps(ewclj2,ewclj2));
1195 exponent = gmx_simd_exp_r(ewcljrsq);
1196 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1197 poly = _mm256_mul_ps(exponent,_mm256_add_ps(_mm256_sub_ps(one,ewcljrsq),_mm256_mul_ps(_mm256_mul_ps(ewcljrsq,ewcljrsq),one_half)));
1198 /* f6A = 6 * C6grid * (1 - poly) */
1199 f6A = _mm256_mul_ps(c6grid_00,_mm256_sub_ps(one,poly));
1200 /* f6B = C6grid * exponent * beta^6 */
1201 f6B = _mm256_mul_ps(_mm256_mul_ps(c6grid_00,one_sixth),_mm256_mul_ps(exponent,ewclj6));
1202 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1203 fvdw = _mm256_mul_ps(_mm256_add_ps(_mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),_mm256_sub_ps(c6_00,f6A)),rinvsix),f6B),rinvsq00);
1205 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
1209 fscal = _mm256_and_ps(fscal,cutoff_mask);
1211 /* Calculate temporary vectorial force */
1212 tx = _mm256_mul_ps(fscal,dx00);
1213 ty = _mm256_mul_ps(fscal,dy00);
1214 tz = _mm256_mul_ps(fscal,dz00);
1216 /* Update vectorial force */
1217 fix0 = _mm256_add_ps(fix0,tx);
1218 fiy0 = _mm256_add_ps(fiy0,ty);
1219 fiz0 = _mm256_add_ps(fiz0,tz);
1221 fjx0 = _mm256_add_ps(fjx0,tx);
1222 fjy0 = _mm256_add_ps(fjy0,ty);
1223 fjz0 = _mm256_add_ps(fjz0,tz);
1227 /**************************
1228 * CALCULATE INTERACTIONS *
1229 **************************/
1231 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1234 r10 = _mm256_mul_ps(rsq10,rinv10);
1236 /* Compute parameters for interactions between i and j atoms */
1237 qq10 = _mm256_mul_ps(iq1,jq0);
1239 /* EWALD ELECTROSTATICS */
1241 /* Analytical PME correction */
1242 zeta2 = _mm256_mul_ps(beta2,rsq10);
1243 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
1244 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1245 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1246 felec = _mm256_mul_ps(qq10,felec);
1248 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
1252 fscal = _mm256_and_ps(fscal,cutoff_mask);
1254 /* Calculate temporary vectorial force */
1255 tx = _mm256_mul_ps(fscal,dx10);
1256 ty = _mm256_mul_ps(fscal,dy10);
1257 tz = _mm256_mul_ps(fscal,dz10);
1259 /* Update vectorial force */
1260 fix1 = _mm256_add_ps(fix1,tx);
1261 fiy1 = _mm256_add_ps(fiy1,ty);
1262 fiz1 = _mm256_add_ps(fiz1,tz);
1264 fjx0 = _mm256_add_ps(fjx0,tx);
1265 fjy0 = _mm256_add_ps(fjy0,ty);
1266 fjz0 = _mm256_add_ps(fjz0,tz);
1270 /**************************
1271 * CALCULATE INTERACTIONS *
1272 **************************/
1274 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1277 r20 = _mm256_mul_ps(rsq20,rinv20);
1279 /* Compute parameters for interactions between i and j atoms */
1280 qq20 = _mm256_mul_ps(iq2,jq0);
1282 /* EWALD ELECTROSTATICS */
1284 /* Analytical PME correction */
1285 zeta2 = _mm256_mul_ps(beta2,rsq20);
1286 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
1287 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1288 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1289 felec = _mm256_mul_ps(qq20,felec);
1291 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
1295 fscal = _mm256_and_ps(fscal,cutoff_mask);
1297 /* Calculate temporary vectorial force */
1298 tx = _mm256_mul_ps(fscal,dx20);
1299 ty = _mm256_mul_ps(fscal,dy20);
1300 tz = _mm256_mul_ps(fscal,dz20);
1302 /* Update vectorial force */
1303 fix2 = _mm256_add_ps(fix2,tx);
1304 fiy2 = _mm256_add_ps(fiy2,ty);
1305 fiz2 = _mm256_add_ps(fiz2,tz);
1307 fjx0 = _mm256_add_ps(fjx0,tx);
1308 fjy0 = _mm256_add_ps(fjy0,ty);
1309 fjz0 = _mm256_add_ps(fjz0,tz);
1313 /**************************
1314 * CALCULATE INTERACTIONS *
1315 **************************/
1317 if (gmx_mm256_any_lt(rsq30,rcutoff2))
1320 r30 = _mm256_mul_ps(rsq30,rinv30);
1322 /* Compute parameters for interactions between i and j atoms */
1323 qq30 = _mm256_mul_ps(iq3,jq0);
1325 /* EWALD ELECTROSTATICS */
1327 /* Analytical PME correction */
1328 zeta2 = _mm256_mul_ps(beta2,rsq30);
1329 rinv3 = _mm256_mul_ps(rinvsq30,rinv30);
1330 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1331 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1332 felec = _mm256_mul_ps(qq30,felec);
1334 cutoff_mask = _mm256_cmp_ps(rsq30,rcutoff2,_CMP_LT_OQ);
1338 fscal = _mm256_and_ps(fscal,cutoff_mask);
1340 /* Calculate temporary vectorial force */
1341 tx = _mm256_mul_ps(fscal,dx30);
1342 ty = _mm256_mul_ps(fscal,dy30);
1343 tz = _mm256_mul_ps(fscal,dz30);
1345 /* Update vectorial force */
1346 fix3 = _mm256_add_ps(fix3,tx);
1347 fiy3 = _mm256_add_ps(fiy3,ty);
1348 fiz3 = _mm256_add_ps(fiz3,tz);
1350 fjx0 = _mm256_add_ps(fjx0,tx);
1351 fjy0 = _mm256_add_ps(fjy0,ty);
1352 fjz0 = _mm256_add_ps(fjz0,tz);
1356 fjptrA = f+j_coord_offsetA;
1357 fjptrB = f+j_coord_offsetB;
1358 fjptrC = f+j_coord_offsetC;
1359 fjptrD = f+j_coord_offsetD;
1360 fjptrE = f+j_coord_offsetE;
1361 fjptrF = f+j_coord_offsetF;
1362 fjptrG = f+j_coord_offsetG;
1363 fjptrH = f+j_coord_offsetH;
1365 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1367 /* Inner loop uses 229 flops */
1370 if(jidx<j_index_end)
1373 /* Get j neighbor index, and coordinate index */
1374 jnrlistA = jjnr[jidx];
1375 jnrlistB = jjnr[jidx+1];
1376 jnrlistC = jjnr[jidx+2];
1377 jnrlistD = jjnr[jidx+3];
1378 jnrlistE = jjnr[jidx+4];
1379 jnrlistF = jjnr[jidx+5];
1380 jnrlistG = jjnr[jidx+6];
1381 jnrlistH = jjnr[jidx+7];
1382 /* Sign of each element will be negative for non-real atoms.
1383 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1384 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1386 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1387 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1389 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1390 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1391 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1392 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1393 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
1394 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
1395 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
1396 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
1397 j_coord_offsetA = DIM*jnrA;
1398 j_coord_offsetB = DIM*jnrB;
1399 j_coord_offsetC = DIM*jnrC;
1400 j_coord_offsetD = DIM*jnrD;
1401 j_coord_offsetE = DIM*jnrE;
1402 j_coord_offsetF = DIM*jnrF;
1403 j_coord_offsetG = DIM*jnrG;
1404 j_coord_offsetH = DIM*jnrH;
1406 /* load j atom coordinates */
1407 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1408 x+j_coord_offsetC,x+j_coord_offsetD,
1409 x+j_coord_offsetE,x+j_coord_offsetF,
1410 x+j_coord_offsetG,x+j_coord_offsetH,
1413 /* Calculate displacement vector */
1414 dx00 = _mm256_sub_ps(ix0,jx0);
1415 dy00 = _mm256_sub_ps(iy0,jy0);
1416 dz00 = _mm256_sub_ps(iz0,jz0);
1417 dx10 = _mm256_sub_ps(ix1,jx0);
1418 dy10 = _mm256_sub_ps(iy1,jy0);
1419 dz10 = _mm256_sub_ps(iz1,jz0);
1420 dx20 = _mm256_sub_ps(ix2,jx0);
1421 dy20 = _mm256_sub_ps(iy2,jy0);
1422 dz20 = _mm256_sub_ps(iz2,jz0);
1423 dx30 = _mm256_sub_ps(ix3,jx0);
1424 dy30 = _mm256_sub_ps(iy3,jy0);
1425 dz30 = _mm256_sub_ps(iz3,jz0);
1427 /* Calculate squared distance and things based on it */
1428 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1429 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1430 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1431 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
1433 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
1434 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
1435 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
1436 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
1438 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
1439 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
1440 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
1441 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
1443 /* Load parameters for j particles */
1444 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1445 charge+jnrC+0,charge+jnrD+0,
1446 charge+jnrE+0,charge+jnrF+0,
1447 charge+jnrG+0,charge+jnrH+0);
1448 vdwjidx0A = 2*vdwtype[jnrA+0];
1449 vdwjidx0B = 2*vdwtype[jnrB+0];
1450 vdwjidx0C = 2*vdwtype[jnrC+0];
1451 vdwjidx0D = 2*vdwtype[jnrD+0];
1452 vdwjidx0E = 2*vdwtype[jnrE+0];
1453 vdwjidx0F = 2*vdwtype[jnrF+0];
1454 vdwjidx0G = 2*vdwtype[jnrG+0];
1455 vdwjidx0H = 2*vdwtype[jnrH+0];
1457 fjx0 = _mm256_setzero_ps();
1458 fjy0 = _mm256_setzero_ps();
1459 fjz0 = _mm256_setzero_ps();
1461 /**************************
1462 * CALCULATE INTERACTIONS *
1463 **************************/
1465 if (gmx_mm256_any_lt(rsq00,rcutoff2))
1468 r00 = _mm256_mul_ps(rsq00,rinv00);
1469 r00 = _mm256_andnot_ps(dummy_mask,r00);
1471 /* Compute parameters for interactions between i and j atoms */
1472 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1473 vdwioffsetptr0+vdwjidx0B,
1474 vdwioffsetptr0+vdwjidx0C,
1475 vdwioffsetptr0+vdwjidx0D,
1476 vdwioffsetptr0+vdwjidx0E,
1477 vdwioffsetptr0+vdwjidx0F,
1478 vdwioffsetptr0+vdwjidx0G,
1479 vdwioffsetptr0+vdwjidx0H,
1482 c6grid_00 = gmx_mm256_load_8real_swizzle_ps(vdwgridioffsetptr0+vdwjidx0A,
1483 vdwgridioffsetptr0+vdwjidx0B,
1484 vdwgridioffsetptr0+vdwjidx0C,
1485 vdwgridioffsetptr0+vdwjidx0D,
1486 vdwgridioffsetptr0+vdwjidx0E,
1487 vdwgridioffsetptr0+vdwjidx0F,
1488 vdwgridioffsetptr0+vdwjidx0G,
1489 vdwgridioffsetptr0+vdwjidx0H);
1491 /* Analytical LJ-PME */
1492 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1493 ewcljrsq = _mm256_mul_ps(ewclj2,rsq00);
1494 ewclj6 = _mm256_mul_ps(ewclj2,_mm256_mul_ps(ewclj2,ewclj2));
1495 exponent = gmx_simd_exp_r(ewcljrsq);
1496 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1497 poly = _mm256_mul_ps(exponent,_mm256_add_ps(_mm256_sub_ps(one,ewcljrsq),_mm256_mul_ps(_mm256_mul_ps(ewcljrsq,ewcljrsq),one_half)));
1498 /* f6A = 6 * C6grid * (1 - poly) */
1499 f6A = _mm256_mul_ps(c6grid_00,_mm256_sub_ps(one,poly));
1500 /* f6B = C6grid * exponent * beta^6 */
1501 f6B = _mm256_mul_ps(_mm256_mul_ps(c6grid_00,one_sixth),_mm256_mul_ps(exponent,ewclj6));
1502 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1503 fvdw = _mm256_mul_ps(_mm256_add_ps(_mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),_mm256_sub_ps(c6_00,f6A)),rinvsix),f6B),rinvsq00);
1505 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
1509 fscal = _mm256_and_ps(fscal,cutoff_mask);
1511 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1513 /* Calculate temporary vectorial force */
1514 tx = _mm256_mul_ps(fscal,dx00);
1515 ty = _mm256_mul_ps(fscal,dy00);
1516 tz = _mm256_mul_ps(fscal,dz00);
1518 /* Update vectorial force */
1519 fix0 = _mm256_add_ps(fix0,tx);
1520 fiy0 = _mm256_add_ps(fiy0,ty);
1521 fiz0 = _mm256_add_ps(fiz0,tz);
1523 fjx0 = _mm256_add_ps(fjx0,tx);
1524 fjy0 = _mm256_add_ps(fjy0,ty);
1525 fjz0 = _mm256_add_ps(fjz0,tz);
1529 /**************************
1530 * CALCULATE INTERACTIONS *
1531 **************************/
1533 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1536 r10 = _mm256_mul_ps(rsq10,rinv10);
1537 r10 = _mm256_andnot_ps(dummy_mask,r10);
1539 /* Compute parameters for interactions between i and j atoms */
1540 qq10 = _mm256_mul_ps(iq1,jq0);
1542 /* EWALD ELECTROSTATICS */
1544 /* Analytical PME correction */
1545 zeta2 = _mm256_mul_ps(beta2,rsq10);
1546 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
1547 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1548 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1549 felec = _mm256_mul_ps(qq10,felec);
1551 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
1555 fscal = _mm256_and_ps(fscal,cutoff_mask);
1557 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1559 /* Calculate temporary vectorial force */
1560 tx = _mm256_mul_ps(fscal,dx10);
1561 ty = _mm256_mul_ps(fscal,dy10);
1562 tz = _mm256_mul_ps(fscal,dz10);
1564 /* Update vectorial force */
1565 fix1 = _mm256_add_ps(fix1,tx);
1566 fiy1 = _mm256_add_ps(fiy1,ty);
1567 fiz1 = _mm256_add_ps(fiz1,tz);
1569 fjx0 = _mm256_add_ps(fjx0,tx);
1570 fjy0 = _mm256_add_ps(fjy0,ty);
1571 fjz0 = _mm256_add_ps(fjz0,tz);
1575 /**************************
1576 * CALCULATE INTERACTIONS *
1577 **************************/
1579 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1582 r20 = _mm256_mul_ps(rsq20,rinv20);
1583 r20 = _mm256_andnot_ps(dummy_mask,r20);
1585 /* Compute parameters for interactions between i and j atoms */
1586 qq20 = _mm256_mul_ps(iq2,jq0);
1588 /* EWALD ELECTROSTATICS */
1590 /* Analytical PME correction */
1591 zeta2 = _mm256_mul_ps(beta2,rsq20);
1592 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
1593 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1594 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1595 felec = _mm256_mul_ps(qq20,felec);
1597 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
1601 fscal = _mm256_and_ps(fscal,cutoff_mask);
1603 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1605 /* Calculate temporary vectorial force */
1606 tx = _mm256_mul_ps(fscal,dx20);
1607 ty = _mm256_mul_ps(fscal,dy20);
1608 tz = _mm256_mul_ps(fscal,dz20);
1610 /* Update vectorial force */
1611 fix2 = _mm256_add_ps(fix2,tx);
1612 fiy2 = _mm256_add_ps(fiy2,ty);
1613 fiz2 = _mm256_add_ps(fiz2,tz);
1615 fjx0 = _mm256_add_ps(fjx0,tx);
1616 fjy0 = _mm256_add_ps(fjy0,ty);
1617 fjz0 = _mm256_add_ps(fjz0,tz);
1621 /**************************
1622 * CALCULATE INTERACTIONS *
1623 **************************/
1625 if (gmx_mm256_any_lt(rsq30,rcutoff2))
1628 r30 = _mm256_mul_ps(rsq30,rinv30);
1629 r30 = _mm256_andnot_ps(dummy_mask,r30);
1631 /* Compute parameters for interactions between i and j atoms */
1632 qq30 = _mm256_mul_ps(iq3,jq0);
1634 /* EWALD ELECTROSTATICS */
1636 /* Analytical PME correction */
1637 zeta2 = _mm256_mul_ps(beta2,rsq30);
1638 rinv3 = _mm256_mul_ps(rinvsq30,rinv30);
1639 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1640 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1641 felec = _mm256_mul_ps(qq30,felec);
1643 cutoff_mask = _mm256_cmp_ps(rsq30,rcutoff2,_CMP_LT_OQ);
1647 fscal = _mm256_and_ps(fscal,cutoff_mask);
1649 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1651 /* Calculate temporary vectorial force */
1652 tx = _mm256_mul_ps(fscal,dx30);
1653 ty = _mm256_mul_ps(fscal,dy30);
1654 tz = _mm256_mul_ps(fscal,dz30);
1656 /* Update vectorial force */
1657 fix3 = _mm256_add_ps(fix3,tx);
1658 fiy3 = _mm256_add_ps(fiy3,ty);
1659 fiz3 = _mm256_add_ps(fiz3,tz);
1661 fjx0 = _mm256_add_ps(fjx0,tx);
1662 fjy0 = _mm256_add_ps(fjy0,ty);
1663 fjz0 = _mm256_add_ps(fjz0,tz);
1667 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1668 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1669 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1670 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1671 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1672 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1673 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1674 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1676 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1678 /* Inner loop uses 233 flops */
1681 /* End of innermost loop */
1683 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1684 f+i_coord_offset,fshift+i_shift_offset);
1686 /* Increment number of inner iterations */
1687 inneriter += j_index_end - j_index_start;
1689 /* Outer loop uses 24 flops */
1692 /* Increment number of outer iterations */
1695 /* Update outer/inner flops */
1697 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*233);