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.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_avx_256_single.h"
50 #include "kernelutil_x86_avx_256_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomW3P1_VF_avx_256_single
54 * Electrostatics interaction: Ewald
55 * VdW interaction: LJEwald
56 * Geometry: Water3-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEw_VdwLJEw_GeomW3P1_VF_avx_256_single
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,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight 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 jnrE,jnrF,jnrG,jnrH;
78 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
79 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
80 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
81 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
82 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
84 real *shiftvec,*fshift,*x,*f;
85 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
87 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
88 real * vdwioffsetptr0;
89 real * vdwgridioffsetptr0;
90 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
91 real * vdwioffsetptr1;
92 real * vdwgridioffsetptr1;
93 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
94 real * vdwioffsetptr2;
95 real * vdwgridioffsetptr2;
96 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
97 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
98 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
99 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
100 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
101 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
102 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
105 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
108 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
109 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
114 __m256 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
115 __m256 one_half = _mm256_set1_ps(0.5);
116 __m256 minus_one = _mm256_set1_ps(-1.0);
118 __m128i ewitab_lo,ewitab_hi;
119 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
120 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
122 __m256 dummy_mask,cutoff_mask;
123 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
124 __m256 one = _mm256_set1_ps(1.0);
125 __m256 two = _mm256_set1_ps(2.0);
131 jindex = nlist->jindex;
133 shiftidx = nlist->shift;
135 shiftvec = fr->shift_vec[0];
136 fshift = fr->fshift[0];
137 facel = _mm256_set1_ps(fr->epsfac);
138 charge = mdatoms->chargeA;
139 nvdwtype = fr->ntype;
141 vdwtype = mdatoms->typeA;
142 vdwgridparam = fr->ljpme_c6grid;
143 sh_lj_ewald = _mm256_set1_ps(fr->ic->sh_lj_ewald);
144 ewclj = _mm256_set1_ps(fr->ewaldcoeff_lj);
145 ewclj2 = _mm256_mul_ps(minus_one,_mm256_mul_ps(ewclj,ewclj));
147 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
148 beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
149 beta2 = _mm256_mul_ps(beta,beta);
150 beta3 = _mm256_mul_ps(beta,beta2);
152 ewtab = fr->ic->tabq_coul_FDV0;
153 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
154 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
156 /* Setup water-specific parameters */
157 inr = nlist->iinr[0];
158 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
159 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
160 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
161 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
162 vdwgridioffsetptr0 = vdwgridparam+2*nvdwtype*vdwtype[inr+0];
164 /* Avoid stupid compiler warnings */
165 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
178 for(iidx=0;iidx<4*DIM;iidx++)
183 /* Start outer loop over neighborlists */
184 for(iidx=0; iidx<nri; iidx++)
186 /* Load shift vector for this list */
187 i_shift_offset = DIM*shiftidx[iidx];
189 /* Load limits for loop over neighbors */
190 j_index_start = jindex[iidx];
191 j_index_end = jindex[iidx+1];
193 /* Get outer coordinate index */
195 i_coord_offset = DIM*inr;
197 /* Load i particle coords and add shift vector */
198 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
199 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
201 fix0 = _mm256_setzero_ps();
202 fiy0 = _mm256_setzero_ps();
203 fiz0 = _mm256_setzero_ps();
204 fix1 = _mm256_setzero_ps();
205 fiy1 = _mm256_setzero_ps();
206 fiz1 = _mm256_setzero_ps();
207 fix2 = _mm256_setzero_ps();
208 fiy2 = _mm256_setzero_ps();
209 fiz2 = _mm256_setzero_ps();
211 /* Reset potential sums */
212 velecsum = _mm256_setzero_ps();
213 vvdwsum = _mm256_setzero_ps();
215 /* Start inner kernel loop */
216 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
219 /* Get j neighbor index, and coordinate index */
228 j_coord_offsetA = DIM*jnrA;
229 j_coord_offsetB = DIM*jnrB;
230 j_coord_offsetC = DIM*jnrC;
231 j_coord_offsetD = DIM*jnrD;
232 j_coord_offsetE = DIM*jnrE;
233 j_coord_offsetF = DIM*jnrF;
234 j_coord_offsetG = DIM*jnrG;
235 j_coord_offsetH = DIM*jnrH;
237 /* load j atom coordinates */
238 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
239 x+j_coord_offsetC,x+j_coord_offsetD,
240 x+j_coord_offsetE,x+j_coord_offsetF,
241 x+j_coord_offsetG,x+j_coord_offsetH,
244 /* Calculate displacement vector */
245 dx00 = _mm256_sub_ps(ix0,jx0);
246 dy00 = _mm256_sub_ps(iy0,jy0);
247 dz00 = _mm256_sub_ps(iz0,jz0);
248 dx10 = _mm256_sub_ps(ix1,jx0);
249 dy10 = _mm256_sub_ps(iy1,jy0);
250 dz10 = _mm256_sub_ps(iz1,jz0);
251 dx20 = _mm256_sub_ps(ix2,jx0);
252 dy20 = _mm256_sub_ps(iy2,jy0);
253 dz20 = _mm256_sub_ps(iz2,jz0);
255 /* Calculate squared distance and things based on it */
256 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
257 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
258 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
260 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
261 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
262 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
264 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
265 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
266 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
268 /* Load parameters for j particles */
269 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
270 charge+jnrC+0,charge+jnrD+0,
271 charge+jnrE+0,charge+jnrF+0,
272 charge+jnrG+0,charge+jnrH+0);
273 vdwjidx0A = 2*vdwtype[jnrA+0];
274 vdwjidx0B = 2*vdwtype[jnrB+0];
275 vdwjidx0C = 2*vdwtype[jnrC+0];
276 vdwjidx0D = 2*vdwtype[jnrD+0];
277 vdwjidx0E = 2*vdwtype[jnrE+0];
278 vdwjidx0F = 2*vdwtype[jnrF+0];
279 vdwjidx0G = 2*vdwtype[jnrG+0];
280 vdwjidx0H = 2*vdwtype[jnrH+0];
282 fjx0 = _mm256_setzero_ps();
283 fjy0 = _mm256_setzero_ps();
284 fjz0 = _mm256_setzero_ps();
286 /**************************
287 * CALCULATE INTERACTIONS *
288 **************************/
290 r00 = _mm256_mul_ps(rsq00,rinv00);
292 /* Compute parameters for interactions between i and j atoms */
293 qq00 = _mm256_mul_ps(iq0,jq0);
294 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
295 vdwioffsetptr0+vdwjidx0B,
296 vdwioffsetptr0+vdwjidx0C,
297 vdwioffsetptr0+vdwjidx0D,
298 vdwioffsetptr0+vdwjidx0E,
299 vdwioffsetptr0+vdwjidx0F,
300 vdwioffsetptr0+vdwjidx0G,
301 vdwioffsetptr0+vdwjidx0H,
304 c6grid_00 = gmx_mm256_load_8real_swizzle_ps(vdwgridioffsetptr0+vdwjidx0A,
305 vdwgridioffsetptr0+vdwjidx0B,
306 vdwgridioffsetptr0+vdwjidx0C,
307 vdwgridioffsetptr0+vdwjidx0D,
308 vdwgridioffsetptr0+vdwjidx0E,
309 vdwgridioffsetptr0+vdwjidx0F,
310 vdwgridioffsetptr0+vdwjidx0G,
311 vdwgridioffsetptr0+vdwjidx0H);
313 /* EWALD ELECTROSTATICS */
315 /* Analytical PME correction */
316 zeta2 = _mm256_mul_ps(beta2,rsq00);
317 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
318 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
319 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
320 felec = _mm256_mul_ps(qq00,felec);
321 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
322 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
323 velec = _mm256_sub_ps(rinv00,pmecorrV);
324 velec = _mm256_mul_ps(qq00,velec);
326 /* Analytical LJ-PME */
327 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
328 ewcljrsq = _mm256_mul_ps(ewclj2,rsq00);
329 ewclj6 = _mm256_mul_ps(ewclj2,_mm256_mul_ps(ewclj2,ewclj2));
330 exponent = gmx_simd_exp_r(ewcljrsq);
331 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
332 poly = _mm256_mul_ps(exponent,_mm256_add_ps(_mm256_sub_ps(one,ewcljrsq),_mm256_mul_ps(_mm256_mul_ps(ewcljrsq,ewcljrsq),one_half)));
333 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
334 vvdw6 = _mm256_mul_ps(_mm256_sub_ps(c6_00,_mm256_mul_ps(c6grid_00,_mm256_sub_ps(one,poly))),rinvsix);
335 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
336 vvdw = _mm256_sub_ps(_mm256_mul_ps(vvdw12,one_twelfth),_mm256_mul_ps(vvdw6,one_sixth));
337 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
338 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);
340 /* Update potential sum for this i atom from the interaction with this j atom. */
341 velecsum = _mm256_add_ps(velecsum,velec);
342 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
344 fscal = _mm256_add_ps(felec,fvdw);
346 /* Calculate temporary vectorial force */
347 tx = _mm256_mul_ps(fscal,dx00);
348 ty = _mm256_mul_ps(fscal,dy00);
349 tz = _mm256_mul_ps(fscal,dz00);
351 /* Update vectorial force */
352 fix0 = _mm256_add_ps(fix0,tx);
353 fiy0 = _mm256_add_ps(fiy0,ty);
354 fiz0 = _mm256_add_ps(fiz0,tz);
356 fjx0 = _mm256_add_ps(fjx0,tx);
357 fjy0 = _mm256_add_ps(fjy0,ty);
358 fjz0 = _mm256_add_ps(fjz0,tz);
360 /**************************
361 * CALCULATE INTERACTIONS *
362 **************************/
364 r10 = _mm256_mul_ps(rsq10,rinv10);
366 /* Compute parameters for interactions between i and j atoms */
367 qq10 = _mm256_mul_ps(iq1,jq0);
369 /* EWALD ELECTROSTATICS */
371 /* Analytical PME correction */
372 zeta2 = _mm256_mul_ps(beta2,rsq10);
373 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
374 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
375 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
376 felec = _mm256_mul_ps(qq10,felec);
377 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
378 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
379 velec = _mm256_sub_ps(rinv10,pmecorrV);
380 velec = _mm256_mul_ps(qq10,velec);
382 /* Update potential sum for this i atom from the interaction with this j atom. */
383 velecsum = _mm256_add_ps(velecsum,velec);
387 /* Calculate temporary vectorial force */
388 tx = _mm256_mul_ps(fscal,dx10);
389 ty = _mm256_mul_ps(fscal,dy10);
390 tz = _mm256_mul_ps(fscal,dz10);
392 /* Update vectorial force */
393 fix1 = _mm256_add_ps(fix1,tx);
394 fiy1 = _mm256_add_ps(fiy1,ty);
395 fiz1 = _mm256_add_ps(fiz1,tz);
397 fjx0 = _mm256_add_ps(fjx0,tx);
398 fjy0 = _mm256_add_ps(fjy0,ty);
399 fjz0 = _mm256_add_ps(fjz0,tz);
401 /**************************
402 * CALCULATE INTERACTIONS *
403 **************************/
405 r20 = _mm256_mul_ps(rsq20,rinv20);
407 /* Compute parameters for interactions between i and j atoms */
408 qq20 = _mm256_mul_ps(iq2,jq0);
410 /* EWALD ELECTROSTATICS */
412 /* Analytical PME correction */
413 zeta2 = _mm256_mul_ps(beta2,rsq20);
414 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
415 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
416 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
417 felec = _mm256_mul_ps(qq20,felec);
418 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
419 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
420 velec = _mm256_sub_ps(rinv20,pmecorrV);
421 velec = _mm256_mul_ps(qq20,velec);
423 /* Update potential sum for this i atom from the interaction with this j atom. */
424 velecsum = _mm256_add_ps(velecsum,velec);
428 /* Calculate temporary vectorial force */
429 tx = _mm256_mul_ps(fscal,dx20);
430 ty = _mm256_mul_ps(fscal,dy20);
431 tz = _mm256_mul_ps(fscal,dz20);
433 /* Update vectorial force */
434 fix2 = _mm256_add_ps(fix2,tx);
435 fiy2 = _mm256_add_ps(fiy2,ty);
436 fiz2 = _mm256_add_ps(fiz2,tz);
438 fjx0 = _mm256_add_ps(fjx0,tx);
439 fjy0 = _mm256_add_ps(fjy0,ty);
440 fjz0 = _mm256_add_ps(fjz0,tz);
442 fjptrA = f+j_coord_offsetA;
443 fjptrB = f+j_coord_offsetB;
444 fjptrC = f+j_coord_offsetC;
445 fjptrD = f+j_coord_offsetD;
446 fjptrE = f+j_coord_offsetE;
447 fjptrF = f+j_coord_offsetF;
448 fjptrG = f+j_coord_offsetG;
449 fjptrH = f+j_coord_offsetH;
451 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
453 /* Inner loop uses 283 flops */
459 /* Get j neighbor index, and coordinate index */
460 jnrlistA = jjnr[jidx];
461 jnrlistB = jjnr[jidx+1];
462 jnrlistC = jjnr[jidx+2];
463 jnrlistD = jjnr[jidx+3];
464 jnrlistE = jjnr[jidx+4];
465 jnrlistF = jjnr[jidx+5];
466 jnrlistG = jjnr[jidx+6];
467 jnrlistH = jjnr[jidx+7];
468 /* Sign of each element will be negative for non-real atoms.
469 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
470 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
472 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
473 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
475 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
476 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
477 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
478 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
479 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
480 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
481 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
482 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
483 j_coord_offsetA = DIM*jnrA;
484 j_coord_offsetB = DIM*jnrB;
485 j_coord_offsetC = DIM*jnrC;
486 j_coord_offsetD = DIM*jnrD;
487 j_coord_offsetE = DIM*jnrE;
488 j_coord_offsetF = DIM*jnrF;
489 j_coord_offsetG = DIM*jnrG;
490 j_coord_offsetH = DIM*jnrH;
492 /* load j atom coordinates */
493 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
494 x+j_coord_offsetC,x+j_coord_offsetD,
495 x+j_coord_offsetE,x+j_coord_offsetF,
496 x+j_coord_offsetG,x+j_coord_offsetH,
499 /* Calculate displacement vector */
500 dx00 = _mm256_sub_ps(ix0,jx0);
501 dy00 = _mm256_sub_ps(iy0,jy0);
502 dz00 = _mm256_sub_ps(iz0,jz0);
503 dx10 = _mm256_sub_ps(ix1,jx0);
504 dy10 = _mm256_sub_ps(iy1,jy0);
505 dz10 = _mm256_sub_ps(iz1,jz0);
506 dx20 = _mm256_sub_ps(ix2,jx0);
507 dy20 = _mm256_sub_ps(iy2,jy0);
508 dz20 = _mm256_sub_ps(iz2,jz0);
510 /* Calculate squared distance and things based on it */
511 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
512 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
513 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
515 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
516 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
517 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
519 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
520 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
521 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
523 /* Load parameters for j particles */
524 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
525 charge+jnrC+0,charge+jnrD+0,
526 charge+jnrE+0,charge+jnrF+0,
527 charge+jnrG+0,charge+jnrH+0);
528 vdwjidx0A = 2*vdwtype[jnrA+0];
529 vdwjidx0B = 2*vdwtype[jnrB+0];
530 vdwjidx0C = 2*vdwtype[jnrC+0];
531 vdwjidx0D = 2*vdwtype[jnrD+0];
532 vdwjidx0E = 2*vdwtype[jnrE+0];
533 vdwjidx0F = 2*vdwtype[jnrF+0];
534 vdwjidx0G = 2*vdwtype[jnrG+0];
535 vdwjidx0H = 2*vdwtype[jnrH+0];
537 fjx0 = _mm256_setzero_ps();
538 fjy0 = _mm256_setzero_ps();
539 fjz0 = _mm256_setzero_ps();
541 /**************************
542 * CALCULATE INTERACTIONS *
543 **************************/
545 r00 = _mm256_mul_ps(rsq00,rinv00);
546 r00 = _mm256_andnot_ps(dummy_mask,r00);
548 /* Compute parameters for interactions between i and j atoms */
549 qq00 = _mm256_mul_ps(iq0,jq0);
550 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
551 vdwioffsetptr0+vdwjidx0B,
552 vdwioffsetptr0+vdwjidx0C,
553 vdwioffsetptr0+vdwjidx0D,
554 vdwioffsetptr0+vdwjidx0E,
555 vdwioffsetptr0+vdwjidx0F,
556 vdwioffsetptr0+vdwjidx0G,
557 vdwioffsetptr0+vdwjidx0H,
560 c6grid_00 = gmx_mm256_load_8real_swizzle_ps(vdwgridioffsetptr0+vdwjidx0A,
561 vdwgridioffsetptr0+vdwjidx0B,
562 vdwgridioffsetptr0+vdwjidx0C,
563 vdwgridioffsetptr0+vdwjidx0D,
564 vdwgridioffsetptr0+vdwjidx0E,
565 vdwgridioffsetptr0+vdwjidx0F,
566 vdwgridioffsetptr0+vdwjidx0G,
567 vdwgridioffsetptr0+vdwjidx0H);
569 /* EWALD ELECTROSTATICS */
571 /* Analytical PME correction */
572 zeta2 = _mm256_mul_ps(beta2,rsq00);
573 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
574 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
575 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
576 felec = _mm256_mul_ps(qq00,felec);
577 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
578 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
579 velec = _mm256_sub_ps(rinv00,pmecorrV);
580 velec = _mm256_mul_ps(qq00,velec);
582 /* Analytical LJ-PME */
583 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
584 ewcljrsq = _mm256_mul_ps(ewclj2,rsq00);
585 ewclj6 = _mm256_mul_ps(ewclj2,_mm256_mul_ps(ewclj2,ewclj2));
586 exponent = gmx_simd_exp_r(ewcljrsq);
587 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
588 poly = _mm256_mul_ps(exponent,_mm256_add_ps(_mm256_sub_ps(one,ewcljrsq),_mm256_mul_ps(_mm256_mul_ps(ewcljrsq,ewcljrsq),one_half)));
589 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
590 vvdw6 = _mm256_mul_ps(_mm256_sub_ps(c6_00,_mm256_mul_ps(c6grid_00,_mm256_sub_ps(one,poly))),rinvsix);
591 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
592 vvdw = _mm256_sub_ps(_mm256_mul_ps(vvdw12,one_twelfth),_mm256_mul_ps(vvdw6,one_sixth));
593 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
594 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);
596 /* Update potential sum for this i atom from the interaction with this j atom. */
597 velec = _mm256_andnot_ps(dummy_mask,velec);
598 velecsum = _mm256_add_ps(velecsum,velec);
599 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
600 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
602 fscal = _mm256_add_ps(felec,fvdw);
604 fscal = _mm256_andnot_ps(dummy_mask,fscal);
606 /* Calculate temporary vectorial force */
607 tx = _mm256_mul_ps(fscal,dx00);
608 ty = _mm256_mul_ps(fscal,dy00);
609 tz = _mm256_mul_ps(fscal,dz00);
611 /* Update vectorial force */
612 fix0 = _mm256_add_ps(fix0,tx);
613 fiy0 = _mm256_add_ps(fiy0,ty);
614 fiz0 = _mm256_add_ps(fiz0,tz);
616 fjx0 = _mm256_add_ps(fjx0,tx);
617 fjy0 = _mm256_add_ps(fjy0,ty);
618 fjz0 = _mm256_add_ps(fjz0,tz);
620 /**************************
621 * CALCULATE INTERACTIONS *
622 **************************/
624 r10 = _mm256_mul_ps(rsq10,rinv10);
625 r10 = _mm256_andnot_ps(dummy_mask,r10);
627 /* Compute parameters for interactions between i and j atoms */
628 qq10 = _mm256_mul_ps(iq1,jq0);
630 /* EWALD ELECTROSTATICS */
632 /* Analytical PME correction */
633 zeta2 = _mm256_mul_ps(beta2,rsq10);
634 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
635 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
636 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
637 felec = _mm256_mul_ps(qq10,felec);
638 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
639 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
640 velec = _mm256_sub_ps(rinv10,pmecorrV);
641 velec = _mm256_mul_ps(qq10,velec);
643 /* Update potential sum for this i atom from the interaction with this j atom. */
644 velec = _mm256_andnot_ps(dummy_mask,velec);
645 velecsum = _mm256_add_ps(velecsum,velec);
649 fscal = _mm256_andnot_ps(dummy_mask,fscal);
651 /* Calculate temporary vectorial force */
652 tx = _mm256_mul_ps(fscal,dx10);
653 ty = _mm256_mul_ps(fscal,dy10);
654 tz = _mm256_mul_ps(fscal,dz10);
656 /* Update vectorial force */
657 fix1 = _mm256_add_ps(fix1,tx);
658 fiy1 = _mm256_add_ps(fiy1,ty);
659 fiz1 = _mm256_add_ps(fiz1,tz);
661 fjx0 = _mm256_add_ps(fjx0,tx);
662 fjy0 = _mm256_add_ps(fjy0,ty);
663 fjz0 = _mm256_add_ps(fjz0,tz);
665 /**************************
666 * CALCULATE INTERACTIONS *
667 **************************/
669 r20 = _mm256_mul_ps(rsq20,rinv20);
670 r20 = _mm256_andnot_ps(dummy_mask,r20);
672 /* Compute parameters for interactions between i and j atoms */
673 qq20 = _mm256_mul_ps(iq2,jq0);
675 /* EWALD ELECTROSTATICS */
677 /* Analytical PME correction */
678 zeta2 = _mm256_mul_ps(beta2,rsq20);
679 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
680 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
681 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
682 felec = _mm256_mul_ps(qq20,felec);
683 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
684 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
685 velec = _mm256_sub_ps(rinv20,pmecorrV);
686 velec = _mm256_mul_ps(qq20,velec);
688 /* Update potential sum for this i atom from the interaction with this j atom. */
689 velec = _mm256_andnot_ps(dummy_mask,velec);
690 velecsum = _mm256_add_ps(velecsum,velec);
694 fscal = _mm256_andnot_ps(dummy_mask,fscal);
696 /* Calculate temporary vectorial force */
697 tx = _mm256_mul_ps(fscal,dx20);
698 ty = _mm256_mul_ps(fscal,dy20);
699 tz = _mm256_mul_ps(fscal,dz20);
701 /* Update vectorial force */
702 fix2 = _mm256_add_ps(fix2,tx);
703 fiy2 = _mm256_add_ps(fiy2,ty);
704 fiz2 = _mm256_add_ps(fiz2,tz);
706 fjx0 = _mm256_add_ps(fjx0,tx);
707 fjy0 = _mm256_add_ps(fjy0,ty);
708 fjz0 = _mm256_add_ps(fjz0,tz);
710 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
711 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
712 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
713 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
714 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
715 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
716 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
717 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
719 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
721 /* Inner loop uses 286 flops */
724 /* End of innermost loop */
726 gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
727 f+i_coord_offset,fshift+i_shift_offset);
730 /* Update potential energies */
731 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
732 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
734 /* Increment number of inner iterations */
735 inneriter += j_index_end - j_index_start;
737 /* Outer loop uses 20 flops */
740 /* Increment number of outer iterations */
743 /* Update outer/inner flops */
745 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*286);
748 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomW3P1_F_avx_256_single
749 * Electrostatics interaction: Ewald
750 * VdW interaction: LJEwald
751 * Geometry: Water3-Particle
752 * Calculate force/pot: Force
755 nb_kernel_ElecEw_VdwLJEw_GeomW3P1_F_avx_256_single
756 (t_nblist * gmx_restrict nlist,
757 rvec * gmx_restrict xx,
758 rvec * gmx_restrict ff,
759 t_forcerec * gmx_restrict fr,
760 t_mdatoms * gmx_restrict mdatoms,
761 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
762 t_nrnb * gmx_restrict nrnb)
764 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
765 * just 0 for non-waters.
766 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
767 * jnr indices corresponding to data put in the four positions in the SIMD register.
769 int i_shift_offset,i_coord_offset,outeriter,inneriter;
770 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
771 int jnrA,jnrB,jnrC,jnrD;
772 int jnrE,jnrF,jnrG,jnrH;
773 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
774 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
775 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
776 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
777 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
779 real *shiftvec,*fshift,*x,*f;
780 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
782 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
783 real * vdwioffsetptr0;
784 real * vdwgridioffsetptr0;
785 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
786 real * vdwioffsetptr1;
787 real * vdwgridioffsetptr1;
788 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
789 real * vdwioffsetptr2;
790 real * vdwgridioffsetptr2;
791 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
792 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
793 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
794 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
795 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
796 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
797 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
800 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
803 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
804 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
809 __m256 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
810 __m256 one_half = _mm256_set1_ps(0.5);
811 __m256 minus_one = _mm256_set1_ps(-1.0);
813 __m128i ewitab_lo,ewitab_hi;
814 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
815 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
817 __m256 dummy_mask,cutoff_mask;
818 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
819 __m256 one = _mm256_set1_ps(1.0);
820 __m256 two = _mm256_set1_ps(2.0);
826 jindex = nlist->jindex;
828 shiftidx = nlist->shift;
830 shiftvec = fr->shift_vec[0];
831 fshift = fr->fshift[0];
832 facel = _mm256_set1_ps(fr->epsfac);
833 charge = mdatoms->chargeA;
834 nvdwtype = fr->ntype;
836 vdwtype = mdatoms->typeA;
837 vdwgridparam = fr->ljpme_c6grid;
838 sh_lj_ewald = _mm256_set1_ps(fr->ic->sh_lj_ewald);
839 ewclj = _mm256_set1_ps(fr->ewaldcoeff_lj);
840 ewclj2 = _mm256_mul_ps(minus_one,_mm256_mul_ps(ewclj,ewclj));
842 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
843 beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
844 beta2 = _mm256_mul_ps(beta,beta);
845 beta3 = _mm256_mul_ps(beta,beta2);
847 ewtab = fr->ic->tabq_coul_F;
848 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
849 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
851 /* Setup water-specific parameters */
852 inr = nlist->iinr[0];
853 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
854 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
855 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
856 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
857 vdwgridioffsetptr0 = vdwgridparam+2*nvdwtype*vdwtype[inr+0];
859 /* Avoid stupid compiler warnings */
860 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
873 for(iidx=0;iidx<4*DIM;iidx++)
878 /* Start outer loop over neighborlists */
879 for(iidx=0; iidx<nri; iidx++)
881 /* Load shift vector for this list */
882 i_shift_offset = DIM*shiftidx[iidx];
884 /* Load limits for loop over neighbors */
885 j_index_start = jindex[iidx];
886 j_index_end = jindex[iidx+1];
888 /* Get outer coordinate index */
890 i_coord_offset = DIM*inr;
892 /* Load i particle coords and add shift vector */
893 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
894 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
896 fix0 = _mm256_setzero_ps();
897 fiy0 = _mm256_setzero_ps();
898 fiz0 = _mm256_setzero_ps();
899 fix1 = _mm256_setzero_ps();
900 fiy1 = _mm256_setzero_ps();
901 fiz1 = _mm256_setzero_ps();
902 fix2 = _mm256_setzero_ps();
903 fiy2 = _mm256_setzero_ps();
904 fiz2 = _mm256_setzero_ps();
906 /* Start inner kernel loop */
907 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
910 /* Get j neighbor index, and coordinate index */
919 j_coord_offsetA = DIM*jnrA;
920 j_coord_offsetB = DIM*jnrB;
921 j_coord_offsetC = DIM*jnrC;
922 j_coord_offsetD = DIM*jnrD;
923 j_coord_offsetE = DIM*jnrE;
924 j_coord_offsetF = DIM*jnrF;
925 j_coord_offsetG = DIM*jnrG;
926 j_coord_offsetH = DIM*jnrH;
928 /* load j atom coordinates */
929 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
930 x+j_coord_offsetC,x+j_coord_offsetD,
931 x+j_coord_offsetE,x+j_coord_offsetF,
932 x+j_coord_offsetG,x+j_coord_offsetH,
935 /* Calculate displacement vector */
936 dx00 = _mm256_sub_ps(ix0,jx0);
937 dy00 = _mm256_sub_ps(iy0,jy0);
938 dz00 = _mm256_sub_ps(iz0,jz0);
939 dx10 = _mm256_sub_ps(ix1,jx0);
940 dy10 = _mm256_sub_ps(iy1,jy0);
941 dz10 = _mm256_sub_ps(iz1,jz0);
942 dx20 = _mm256_sub_ps(ix2,jx0);
943 dy20 = _mm256_sub_ps(iy2,jy0);
944 dz20 = _mm256_sub_ps(iz2,jz0);
946 /* Calculate squared distance and things based on it */
947 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
948 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
949 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
951 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
952 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
953 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
955 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
956 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
957 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
959 /* Load parameters for j particles */
960 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
961 charge+jnrC+0,charge+jnrD+0,
962 charge+jnrE+0,charge+jnrF+0,
963 charge+jnrG+0,charge+jnrH+0);
964 vdwjidx0A = 2*vdwtype[jnrA+0];
965 vdwjidx0B = 2*vdwtype[jnrB+0];
966 vdwjidx0C = 2*vdwtype[jnrC+0];
967 vdwjidx0D = 2*vdwtype[jnrD+0];
968 vdwjidx0E = 2*vdwtype[jnrE+0];
969 vdwjidx0F = 2*vdwtype[jnrF+0];
970 vdwjidx0G = 2*vdwtype[jnrG+0];
971 vdwjidx0H = 2*vdwtype[jnrH+0];
973 fjx0 = _mm256_setzero_ps();
974 fjy0 = _mm256_setzero_ps();
975 fjz0 = _mm256_setzero_ps();
977 /**************************
978 * CALCULATE INTERACTIONS *
979 **************************/
981 r00 = _mm256_mul_ps(rsq00,rinv00);
983 /* Compute parameters for interactions between i and j atoms */
984 qq00 = _mm256_mul_ps(iq0,jq0);
985 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
986 vdwioffsetptr0+vdwjidx0B,
987 vdwioffsetptr0+vdwjidx0C,
988 vdwioffsetptr0+vdwjidx0D,
989 vdwioffsetptr0+vdwjidx0E,
990 vdwioffsetptr0+vdwjidx0F,
991 vdwioffsetptr0+vdwjidx0G,
992 vdwioffsetptr0+vdwjidx0H,
995 c6grid_00 = gmx_mm256_load_8real_swizzle_ps(vdwgridioffsetptr0+vdwjidx0A,
996 vdwgridioffsetptr0+vdwjidx0B,
997 vdwgridioffsetptr0+vdwjidx0C,
998 vdwgridioffsetptr0+vdwjidx0D,
999 vdwgridioffsetptr0+vdwjidx0E,
1000 vdwgridioffsetptr0+vdwjidx0F,
1001 vdwgridioffsetptr0+vdwjidx0G,
1002 vdwgridioffsetptr0+vdwjidx0H);
1004 /* EWALD ELECTROSTATICS */
1006 /* Analytical PME correction */
1007 zeta2 = _mm256_mul_ps(beta2,rsq00);
1008 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
1009 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1010 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1011 felec = _mm256_mul_ps(qq00,felec);
1013 /* Analytical LJ-PME */
1014 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1015 ewcljrsq = _mm256_mul_ps(ewclj2,rsq00);
1016 ewclj6 = _mm256_mul_ps(ewclj2,_mm256_mul_ps(ewclj2,ewclj2));
1017 exponent = gmx_simd_exp_r(ewcljrsq);
1018 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1019 poly = _mm256_mul_ps(exponent,_mm256_add_ps(_mm256_sub_ps(one,ewcljrsq),_mm256_mul_ps(_mm256_mul_ps(ewcljrsq,ewcljrsq),one_half)));
1020 /* f6A = 6 * C6grid * (1 - poly) */
1021 f6A = _mm256_mul_ps(c6grid_00,_mm256_sub_ps(one,poly));
1022 /* f6B = C6grid * exponent * beta^6 */
1023 f6B = _mm256_mul_ps(_mm256_mul_ps(c6grid_00,one_sixth),_mm256_mul_ps(exponent,ewclj6));
1024 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1025 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);
1027 fscal = _mm256_add_ps(felec,fvdw);
1029 /* Calculate temporary vectorial force */
1030 tx = _mm256_mul_ps(fscal,dx00);
1031 ty = _mm256_mul_ps(fscal,dy00);
1032 tz = _mm256_mul_ps(fscal,dz00);
1034 /* Update vectorial force */
1035 fix0 = _mm256_add_ps(fix0,tx);
1036 fiy0 = _mm256_add_ps(fiy0,ty);
1037 fiz0 = _mm256_add_ps(fiz0,tz);
1039 fjx0 = _mm256_add_ps(fjx0,tx);
1040 fjy0 = _mm256_add_ps(fjy0,ty);
1041 fjz0 = _mm256_add_ps(fjz0,tz);
1043 /**************************
1044 * CALCULATE INTERACTIONS *
1045 **************************/
1047 r10 = _mm256_mul_ps(rsq10,rinv10);
1049 /* Compute parameters for interactions between i and j atoms */
1050 qq10 = _mm256_mul_ps(iq1,jq0);
1052 /* EWALD ELECTROSTATICS */
1054 /* Analytical PME correction */
1055 zeta2 = _mm256_mul_ps(beta2,rsq10);
1056 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
1057 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1058 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1059 felec = _mm256_mul_ps(qq10,felec);
1063 /* Calculate temporary vectorial force */
1064 tx = _mm256_mul_ps(fscal,dx10);
1065 ty = _mm256_mul_ps(fscal,dy10);
1066 tz = _mm256_mul_ps(fscal,dz10);
1068 /* Update vectorial force */
1069 fix1 = _mm256_add_ps(fix1,tx);
1070 fiy1 = _mm256_add_ps(fiy1,ty);
1071 fiz1 = _mm256_add_ps(fiz1,tz);
1073 fjx0 = _mm256_add_ps(fjx0,tx);
1074 fjy0 = _mm256_add_ps(fjy0,ty);
1075 fjz0 = _mm256_add_ps(fjz0,tz);
1077 /**************************
1078 * CALCULATE INTERACTIONS *
1079 **************************/
1081 r20 = _mm256_mul_ps(rsq20,rinv20);
1083 /* Compute parameters for interactions between i and j atoms */
1084 qq20 = _mm256_mul_ps(iq2,jq0);
1086 /* EWALD ELECTROSTATICS */
1088 /* Analytical PME correction */
1089 zeta2 = _mm256_mul_ps(beta2,rsq20);
1090 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
1091 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1092 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1093 felec = _mm256_mul_ps(qq20,felec);
1097 /* Calculate temporary vectorial force */
1098 tx = _mm256_mul_ps(fscal,dx20);
1099 ty = _mm256_mul_ps(fscal,dy20);
1100 tz = _mm256_mul_ps(fscal,dz20);
1102 /* Update vectorial force */
1103 fix2 = _mm256_add_ps(fix2,tx);
1104 fiy2 = _mm256_add_ps(fiy2,ty);
1105 fiz2 = _mm256_add_ps(fiz2,tz);
1107 fjx0 = _mm256_add_ps(fjx0,tx);
1108 fjy0 = _mm256_add_ps(fjy0,ty);
1109 fjz0 = _mm256_add_ps(fjz0,tz);
1111 fjptrA = f+j_coord_offsetA;
1112 fjptrB = f+j_coord_offsetB;
1113 fjptrC = f+j_coord_offsetC;
1114 fjptrD = f+j_coord_offsetD;
1115 fjptrE = f+j_coord_offsetE;
1116 fjptrF = f+j_coord_offsetF;
1117 fjptrG = f+j_coord_offsetG;
1118 fjptrH = f+j_coord_offsetH;
1120 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1122 /* Inner loop uses 194 flops */
1125 if(jidx<j_index_end)
1128 /* Get j neighbor index, and coordinate index */
1129 jnrlistA = jjnr[jidx];
1130 jnrlistB = jjnr[jidx+1];
1131 jnrlistC = jjnr[jidx+2];
1132 jnrlistD = jjnr[jidx+3];
1133 jnrlistE = jjnr[jidx+4];
1134 jnrlistF = jjnr[jidx+5];
1135 jnrlistG = jjnr[jidx+6];
1136 jnrlistH = jjnr[jidx+7];
1137 /* Sign of each element will be negative for non-real atoms.
1138 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1139 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1141 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1142 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1144 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1145 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1146 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1147 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1148 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
1149 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
1150 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
1151 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
1152 j_coord_offsetA = DIM*jnrA;
1153 j_coord_offsetB = DIM*jnrB;
1154 j_coord_offsetC = DIM*jnrC;
1155 j_coord_offsetD = DIM*jnrD;
1156 j_coord_offsetE = DIM*jnrE;
1157 j_coord_offsetF = DIM*jnrF;
1158 j_coord_offsetG = DIM*jnrG;
1159 j_coord_offsetH = DIM*jnrH;
1161 /* load j atom coordinates */
1162 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1163 x+j_coord_offsetC,x+j_coord_offsetD,
1164 x+j_coord_offsetE,x+j_coord_offsetF,
1165 x+j_coord_offsetG,x+j_coord_offsetH,
1168 /* Calculate displacement vector */
1169 dx00 = _mm256_sub_ps(ix0,jx0);
1170 dy00 = _mm256_sub_ps(iy0,jy0);
1171 dz00 = _mm256_sub_ps(iz0,jz0);
1172 dx10 = _mm256_sub_ps(ix1,jx0);
1173 dy10 = _mm256_sub_ps(iy1,jy0);
1174 dz10 = _mm256_sub_ps(iz1,jz0);
1175 dx20 = _mm256_sub_ps(ix2,jx0);
1176 dy20 = _mm256_sub_ps(iy2,jy0);
1177 dz20 = _mm256_sub_ps(iz2,jz0);
1179 /* Calculate squared distance and things based on it */
1180 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1181 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1182 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1184 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
1185 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
1186 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
1188 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
1189 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
1190 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
1192 /* Load parameters for j particles */
1193 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1194 charge+jnrC+0,charge+jnrD+0,
1195 charge+jnrE+0,charge+jnrF+0,
1196 charge+jnrG+0,charge+jnrH+0);
1197 vdwjidx0A = 2*vdwtype[jnrA+0];
1198 vdwjidx0B = 2*vdwtype[jnrB+0];
1199 vdwjidx0C = 2*vdwtype[jnrC+0];
1200 vdwjidx0D = 2*vdwtype[jnrD+0];
1201 vdwjidx0E = 2*vdwtype[jnrE+0];
1202 vdwjidx0F = 2*vdwtype[jnrF+0];
1203 vdwjidx0G = 2*vdwtype[jnrG+0];
1204 vdwjidx0H = 2*vdwtype[jnrH+0];
1206 fjx0 = _mm256_setzero_ps();
1207 fjy0 = _mm256_setzero_ps();
1208 fjz0 = _mm256_setzero_ps();
1210 /**************************
1211 * CALCULATE INTERACTIONS *
1212 **************************/
1214 r00 = _mm256_mul_ps(rsq00,rinv00);
1215 r00 = _mm256_andnot_ps(dummy_mask,r00);
1217 /* Compute parameters for interactions between i and j atoms */
1218 qq00 = _mm256_mul_ps(iq0,jq0);
1219 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1220 vdwioffsetptr0+vdwjidx0B,
1221 vdwioffsetptr0+vdwjidx0C,
1222 vdwioffsetptr0+vdwjidx0D,
1223 vdwioffsetptr0+vdwjidx0E,
1224 vdwioffsetptr0+vdwjidx0F,
1225 vdwioffsetptr0+vdwjidx0G,
1226 vdwioffsetptr0+vdwjidx0H,
1229 c6grid_00 = gmx_mm256_load_8real_swizzle_ps(vdwgridioffsetptr0+vdwjidx0A,
1230 vdwgridioffsetptr0+vdwjidx0B,
1231 vdwgridioffsetptr0+vdwjidx0C,
1232 vdwgridioffsetptr0+vdwjidx0D,
1233 vdwgridioffsetptr0+vdwjidx0E,
1234 vdwgridioffsetptr0+vdwjidx0F,
1235 vdwgridioffsetptr0+vdwjidx0G,
1236 vdwgridioffsetptr0+vdwjidx0H);
1238 /* EWALD ELECTROSTATICS */
1240 /* Analytical PME correction */
1241 zeta2 = _mm256_mul_ps(beta2,rsq00);
1242 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
1243 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1244 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1245 felec = _mm256_mul_ps(qq00,felec);
1247 /* Analytical LJ-PME */
1248 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1249 ewcljrsq = _mm256_mul_ps(ewclj2,rsq00);
1250 ewclj6 = _mm256_mul_ps(ewclj2,_mm256_mul_ps(ewclj2,ewclj2));
1251 exponent = gmx_simd_exp_r(ewcljrsq);
1252 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1253 poly = _mm256_mul_ps(exponent,_mm256_add_ps(_mm256_sub_ps(one,ewcljrsq),_mm256_mul_ps(_mm256_mul_ps(ewcljrsq,ewcljrsq),one_half)));
1254 /* f6A = 6 * C6grid * (1 - poly) */
1255 f6A = _mm256_mul_ps(c6grid_00,_mm256_sub_ps(one,poly));
1256 /* f6B = C6grid * exponent * beta^6 */
1257 f6B = _mm256_mul_ps(_mm256_mul_ps(c6grid_00,one_sixth),_mm256_mul_ps(exponent,ewclj6));
1258 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1259 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);
1261 fscal = _mm256_add_ps(felec,fvdw);
1263 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1265 /* Calculate temporary vectorial force */
1266 tx = _mm256_mul_ps(fscal,dx00);
1267 ty = _mm256_mul_ps(fscal,dy00);
1268 tz = _mm256_mul_ps(fscal,dz00);
1270 /* Update vectorial force */
1271 fix0 = _mm256_add_ps(fix0,tx);
1272 fiy0 = _mm256_add_ps(fiy0,ty);
1273 fiz0 = _mm256_add_ps(fiz0,tz);
1275 fjx0 = _mm256_add_ps(fjx0,tx);
1276 fjy0 = _mm256_add_ps(fjy0,ty);
1277 fjz0 = _mm256_add_ps(fjz0,tz);
1279 /**************************
1280 * CALCULATE INTERACTIONS *
1281 **************************/
1283 r10 = _mm256_mul_ps(rsq10,rinv10);
1284 r10 = _mm256_andnot_ps(dummy_mask,r10);
1286 /* Compute parameters for interactions between i and j atoms */
1287 qq10 = _mm256_mul_ps(iq1,jq0);
1289 /* EWALD ELECTROSTATICS */
1291 /* Analytical PME correction */
1292 zeta2 = _mm256_mul_ps(beta2,rsq10);
1293 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
1294 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1295 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1296 felec = _mm256_mul_ps(qq10,felec);
1300 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1302 /* Calculate temporary vectorial force */
1303 tx = _mm256_mul_ps(fscal,dx10);
1304 ty = _mm256_mul_ps(fscal,dy10);
1305 tz = _mm256_mul_ps(fscal,dz10);
1307 /* Update vectorial force */
1308 fix1 = _mm256_add_ps(fix1,tx);
1309 fiy1 = _mm256_add_ps(fiy1,ty);
1310 fiz1 = _mm256_add_ps(fiz1,tz);
1312 fjx0 = _mm256_add_ps(fjx0,tx);
1313 fjy0 = _mm256_add_ps(fjy0,ty);
1314 fjz0 = _mm256_add_ps(fjz0,tz);
1316 /**************************
1317 * CALCULATE INTERACTIONS *
1318 **************************/
1320 r20 = _mm256_mul_ps(rsq20,rinv20);
1321 r20 = _mm256_andnot_ps(dummy_mask,r20);
1323 /* Compute parameters for interactions between i and j atoms */
1324 qq20 = _mm256_mul_ps(iq2,jq0);
1326 /* EWALD ELECTROSTATICS */
1328 /* Analytical PME correction */
1329 zeta2 = _mm256_mul_ps(beta2,rsq20);
1330 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
1331 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1332 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1333 felec = _mm256_mul_ps(qq20,felec);
1337 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1339 /* Calculate temporary vectorial force */
1340 tx = _mm256_mul_ps(fscal,dx20);
1341 ty = _mm256_mul_ps(fscal,dy20);
1342 tz = _mm256_mul_ps(fscal,dz20);
1344 /* Update vectorial force */
1345 fix2 = _mm256_add_ps(fix2,tx);
1346 fiy2 = _mm256_add_ps(fiy2,ty);
1347 fiz2 = _mm256_add_ps(fiz2,tz);
1349 fjx0 = _mm256_add_ps(fjx0,tx);
1350 fjy0 = _mm256_add_ps(fjy0,ty);
1351 fjz0 = _mm256_add_ps(fjz0,tz);
1353 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1354 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1355 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1356 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1357 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1358 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1359 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1360 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1362 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1364 /* Inner loop uses 197 flops */
1367 /* End of innermost loop */
1369 gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1370 f+i_coord_offset,fshift+i_shift_offset);
1372 /* Increment number of inner iterations */
1373 inneriter += j_index_end - j_index_start;
1375 /* Outer loop uses 18 flops */
1378 /* Increment number of outer iterations */
1381 /* Update outer/inner flops */
1383 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*197);