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_128_fma_double 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_128_fma_double.h"
48 #include "kernelutil_x86_avx_128_fma_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_VF_avx_128_fma_double
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: CubicSplineTable
54 * Geometry: Water3-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_VF_avx_128_fma_double
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 refer to j loop unrolling done with SSE double precision, e.g. for the two 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;
75 int j_coord_offsetA,j_coord_offsetB;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
78 real *shiftvec,*fshift,*x,*f;
79 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
81 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
83 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
85 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
86 int vdwjidx0A,vdwjidx0B;
87 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
88 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
89 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
90 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
91 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
94 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
97 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
98 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
100 __m128i ifour = _mm_set1_epi32(4);
101 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
103 __m128d dummy_mask,cutoff_mask;
104 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
105 __m128d one = _mm_set1_pd(1.0);
106 __m128d two = _mm_set1_pd(2.0);
112 jindex = nlist->jindex;
114 shiftidx = nlist->shift;
116 shiftvec = fr->shift_vec[0];
117 fshift = fr->fshift[0];
118 facel = _mm_set1_pd(fr->epsfac);
119 charge = mdatoms->chargeA;
120 krf = _mm_set1_pd(fr->ic->k_rf);
121 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
122 crf = _mm_set1_pd(fr->ic->c_rf);
123 nvdwtype = fr->ntype;
125 vdwtype = mdatoms->typeA;
127 vftab = kernel_data->table_vdw->data;
128 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
130 /* Setup water-specific parameters */
131 inr = nlist->iinr[0];
132 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
133 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
134 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
135 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
137 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
138 rcutoff_scalar = fr->rcoulomb;
139 rcutoff = _mm_set1_pd(rcutoff_scalar);
140 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
142 /* Avoid stupid compiler warnings */
150 /* Start outer loop over neighborlists */
151 for(iidx=0; iidx<nri; iidx++)
153 /* Load shift vector for this list */
154 i_shift_offset = DIM*shiftidx[iidx];
156 /* Load limits for loop over neighbors */
157 j_index_start = jindex[iidx];
158 j_index_end = jindex[iidx+1];
160 /* Get outer coordinate index */
162 i_coord_offset = DIM*inr;
164 /* Load i particle coords and add shift vector */
165 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
166 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
168 fix0 = _mm_setzero_pd();
169 fiy0 = _mm_setzero_pd();
170 fiz0 = _mm_setzero_pd();
171 fix1 = _mm_setzero_pd();
172 fiy1 = _mm_setzero_pd();
173 fiz1 = _mm_setzero_pd();
174 fix2 = _mm_setzero_pd();
175 fiy2 = _mm_setzero_pd();
176 fiz2 = _mm_setzero_pd();
178 /* Reset potential sums */
179 velecsum = _mm_setzero_pd();
180 vvdwsum = _mm_setzero_pd();
182 /* Start inner kernel loop */
183 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
186 /* Get j neighbor index, and coordinate index */
189 j_coord_offsetA = DIM*jnrA;
190 j_coord_offsetB = DIM*jnrB;
192 /* load j atom coordinates */
193 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
196 /* Calculate displacement vector */
197 dx00 = _mm_sub_pd(ix0,jx0);
198 dy00 = _mm_sub_pd(iy0,jy0);
199 dz00 = _mm_sub_pd(iz0,jz0);
200 dx10 = _mm_sub_pd(ix1,jx0);
201 dy10 = _mm_sub_pd(iy1,jy0);
202 dz10 = _mm_sub_pd(iz1,jz0);
203 dx20 = _mm_sub_pd(ix2,jx0);
204 dy20 = _mm_sub_pd(iy2,jy0);
205 dz20 = _mm_sub_pd(iz2,jz0);
207 /* Calculate squared distance and things based on it */
208 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
209 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
210 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
212 rinv00 = gmx_mm_invsqrt_pd(rsq00);
213 rinv10 = gmx_mm_invsqrt_pd(rsq10);
214 rinv20 = gmx_mm_invsqrt_pd(rsq20);
216 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
217 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
218 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
220 /* Load parameters for j particles */
221 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
222 vdwjidx0A = 2*vdwtype[jnrA+0];
223 vdwjidx0B = 2*vdwtype[jnrB+0];
225 fjx0 = _mm_setzero_pd();
226 fjy0 = _mm_setzero_pd();
227 fjz0 = _mm_setzero_pd();
229 /**************************
230 * CALCULATE INTERACTIONS *
231 **************************/
233 if (gmx_mm_any_lt(rsq00,rcutoff2))
236 r00 = _mm_mul_pd(rsq00,rinv00);
238 /* Compute parameters for interactions between i and j atoms */
239 qq00 = _mm_mul_pd(iq0,jq0);
240 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
241 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
243 /* Calculate table index by multiplying r with table scale and truncate to integer */
244 rt = _mm_mul_pd(r00,vftabscale);
245 vfitab = _mm_cvttpd_epi32(rt);
247 vfeps = _mm_frcz_pd(rt);
249 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
251 twovfeps = _mm_add_pd(vfeps,vfeps);
252 vfitab = _mm_slli_epi32(vfitab,3);
254 /* REACTION-FIELD ELECTROSTATICS */
255 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_macc_pd(krf,rsq00,rinv00),crf));
256 felec = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
258 /* CUBIC SPLINE TABLE DISPERSION */
259 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
260 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
261 GMX_MM_TRANSPOSE2_PD(Y,F);
262 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
263 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
264 GMX_MM_TRANSPOSE2_PD(G,H);
265 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
266 VV = _mm_macc_pd(vfeps,Fp,Y);
267 vvdw6 = _mm_mul_pd(c6_00,VV);
268 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
269 fvdw6 = _mm_mul_pd(c6_00,FF);
271 /* CUBIC SPLINE TABLE REPULSION */
272 vfitab = _mm_add_epi32(vfitab,ifour);
273 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
274 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
275 GMX_MM_TRANSPOSE2_PD(Y,F);
276 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
277 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
278 GMX_MM_TRANSPOSE2_PD(G,H);
279 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
280 VV = _mm_macc_pd(vfeps,Fp,Y);
281 vvdw12 = _mm_mul_pd(c12_00,VV);
282 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
283 fvdw12 = _mm_mul_pd(c12_00,FF);
284 vvdw = _mm_add_pd(vvdw12,vvdw6);
285 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
287 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
289 /* Update potential sum for this i atom from the interaction with this j atom. */
290 velec = _mm_and_pd(velec,cutoff_mask);
291 velecsum = _mm_add_pd(velecsum,velec);
292 vvdw = _mm_and_pd(vvdw,cutoff_mask);
293 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
295 fscal = _mm_add_pd(felec,fvdw);
297 fscal = _mm_and_pd(fscal,cutoff_mask);
299 /* Update vectorial force */
300 fix0 = _mm_macc_pd(dx00,fscal,fix0);
301 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
302 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
304 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
305 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
306 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
310 /**************************
311 * CALCULATE INTERACTIONS *
312 **************************/
314 if (gmx_mm_any_lt(rsq10,rcutoff2))
317 /* Compute parameters for interactions between i and j atoms */
318 qq10 = _mm_mul_pd(iq1,jq0);
320 /* REACTION-FIELD ELECTROSTATICS */
321 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
322 felec = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
324 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
326 /* Update potential sum for this i atom from the interaction with this j atom. */
327 velec = _mm_and_pd(velec,cutoff_mask);
328 velecsum = _mm_add_pd(velecsum,velec);
332 fscal = _mm_and_pd(fscal,cutoff_mask);
334 /* Update vectorial force */
335 fix1 = _mm_macc_pd(dx10,fscal,fix1);
336 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
337 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
339 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
340 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
341 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
345 /**************************
346 * CALCULATE INTERACTIONS *
347 **************************/
349 if (gmx_mm_any_lt(rsq20,rcutoff2))
352 /* Compute parameters for interactions between i and j atoms */
353 qq20 = _mm_mul_pd(iq2,jq0);
355 /* REACTION-FIELD ELECTROSTATICS */
356 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
357 felec = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
359 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
361 /* Update potential sum for this i atom from the interaction with this j atom. */
362 velec = _mm_and_pd(velec,cutoff_mask);
363 velecsum = _mm_add_pd(velecsum,velec);
367 fscal = _mm_and_pd(fscal,cutoff_mask);
369 /* Update vectorial force */
370 fix2 = _mm_macc_pd(dx20,fscal,fix2);
371 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
372 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
374 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
375 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
376 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
380 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
382 /* Inner loop uses 156 flops */
389 j_coord_offsetA = DIM*jnrA;
391 /* load j atom coordinates */
392 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
395 /* Calculate displacement vector */
396 dx00 = _mm_sub_pd(ix0,jx0);
397 dy00 = _mm_sub_pd(iy0,jy0);
398 dz00 = _mm_sub_pd(iz0,jz0);
399 dx10 = _mm_sub_pd(ix1,jx0);
400 dy10 = _mm_sub_pd(iy1,jy0);
401 dz10 = _mm_sub_pd(iz1,jz0);
402 dx20 = _mm_sub_pd(ix2,jx0);
403 dy20 = _mm_sub_pd(iy2,jy0);
404 dz20 = _mm_sub_pd(iz2,jz0);
406 /* Calculate squared distance and things based on it */
407 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
408 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
409 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
411 rinv00 = gmx_mm_invsqrt_pd(rsq00);
412 rinv10 = gmx_mm_invsqrt_pd(rsq10);
413 rinv20 = gmx_mm_invsqrt_pd(rsq20);
415 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
416 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
417 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
419 /* Load parameters for j particles */
420 jq0 = _mm_load_sd(charge+jnrA+0);
421 vdwjidx0A = 2*vdwtype[jnrA+0];
423 fjx0 = _mm_setzero_pd();
424 fjy0 = _mm_setzero_pd();
425 fjz0 = _mm_setzero_pd();
427 /**************************
428 * CALCULATE INTERACTIONS *
429 **************************/
431 if (gmx_mm_any_lt(rsq00,rcutoff2))
434 r00 = _mm_mul_pd(rsq00,rinv00);
436 /* Compute parameters for interactions between i and j atoms */
437 qq00 = _mm_mul_pd(iq0,jq0);
438 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
440 /* Calculate table index by multiplying r with table scale and truncate to integer */
441 rt = _mm_mul_pd(r00,vftabscale);
442 vfitab = _mm_cvttpd_epi32(rt);
444 vfeps = _mm_frcz_pd(rt);
446 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
448 twovfeps = _mm_add_pd(vfeps,vfeps);
449 vfitab = _mm_slli_epi32(vfitab,3);
451 /* REACTION-FIELD ELECTROSTATICS */
452 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_macc_pd(krf,rsq00,rinv00),crf));
453 felec = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
455 /* CUBIC SPLINE TABLE DISPERSION */
456 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
457 F = _mm_setzero_pd();
458 GMX_MM_TRANSPOSE2_PD(Y,F);
459 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
460 H = _mm_setzero_pd();
461 GMX_MM_TRANSPOSE2_PD(G,H);
462 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
463 VV = _mm_macc_pd(vfeps,Fp,Y);
464 vvdw6 = _mm_mul_pd(c6_00,VV);
465 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
466 fvdw6 = _mm_mul_pd(c6_00,FF);
468 /* CUBIC SPLINE TABLE REPULSION */
469 vfitab = _mm_add_epi32(vfitab,ifour);
470 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
471 F = _mm_setzero_pd();
472 GMX_MM_TRANSPOSE2_PD(Y,F);
473 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
474 H = _mm_setzero_pd();
475 GMX_MM_TRANSPOSE2_PD(G,H);
476 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
477 VV = _mm_macc_pd(vfeps,Fp,Y);
478 vvdw12 = _mm_mul_pd(c12_00,VV);
479 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
480 fvdw12 = _mm_mul_pd(c12_00,FF);
481 vvdw = _mm_add_pd(vvdw12,vvdw6);
482 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
484 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
486 /* Update potential sum for this i atom from the interaction with this j atom. */
487 velec = _mm_and_pd(velec,cutoff_mask);
488 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
489 velecsum = _mm_add_pd(velecsum,velec);
490 vvdw = _mm_and_pd(vvdw,cutoff_mask);
491 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
492 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
494 fscal = _mm_add_pd(felec,fvdw);
496 fscal = _mm_and_pd(fscal,cutoff_mask);
498 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
500 /* Update vectorial force */
501 fix0 = _mm_macc_pd(dx00,fscal,fix0);
502 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
503 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
505 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
506 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
507 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
511 /**************************
512 * CALCULATE INTERACTIONS *
513 **************************/
515 if (gmx_mm_any_lt(rsq10,rcutoff2))
518 /* Compute parameters for interactions between i and j atoms */
519 qq10 = _mm_mul_pd(iq1,jq0);
521 /* REACTION-FIELD ELECTROSTATICS */
522 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
523 felec = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
525 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
527 /* Update potential sum for this i atom from the interaction with this j atom. */
528 velec = _mm_and_pd(velec,cutoff_mask);
529 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
530 velecsum = _mm_add_pd(velecsum,velec);
534 fscal = _mm_and_pd(fscal,cutoff_mask);
536 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
538 /* Update vectorial force */
539 fix1 = _mm_macc_pd(dx10,fscal,fix1);
540 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
541 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
543 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
544 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
545 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
549 /**************************
550 * CALCULATE INTERACTIONS *
551 **************************/
553 if (gmx_mm_any_lt(rsq20,rcutoff2))
556 /* Compute parameters for interactions between i and j atoms */
557 qq20 = _mm_mul_pd(iq2,jq0);
559 /* REACTION-FIELD ELECTROSTATICS */
560 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
561 felec = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
563 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
565 /* Update potential sum for this i atom from the interaction with this j atom. */
566 velec = _mm_and_pd(velec,cutoff_mask);
567 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
568 velecsum = _mm_add_pd(velecsum,velec);
572 fscal = _mm_and_pd(fscal,cutoff_mask);
574 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
576 /* Update vectorial force */
577 fix2 = _mm_macc_pd(dx20,fscal,fix2);
578 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
579 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
581 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
582 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
583 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
587 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
589 /* Inner loop uses 156 flops */
592 /* End of innermost loop */
594 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
595 f+i_coord_offset,fshift+i_shift_offset);
598 /* Update potential energies */
599 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
600 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
602 /* Increment number of inner iterations */
603 inneriter += j_index_end - j_index_start;
605 /* Outer loop uses 20 flops */
608 /* Increment number of outer iterations */
611 /* Update outer/inner flops */
613 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*156);
616 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_F_avx_128_fma_double
617 * Electrostatics interaction: ReactionField
618 * VdW interaction: CubicSplineTable
619 * Geometry: Water3-Particle
620 * Calculate force/pot: Force
623 nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_F_avx_128_fma_double
624 (t_nblist * gmx_restrict nlist,
625 rvec * gmx_restrict xx,
626 rvec * gmx_restrict ff,
627 t_forcerec * gmx_restrict fr,
628 t_mdatoms * gmx_restrict mdatoms,
629 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
630 t_nrnb * gmx_restrict nrnb)
632 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
633 * just 0 for non-waters.
634 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
635 * jnr indices corresponding to data put in the four positions in the SIMD register.
637 int i_shift_offset,i_coord_offset,outeriter,inneriter;
638 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
640 int j_coord_offsetA,j_coord_offsetB;
641 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
643 real *shiftvec,*fshift,*x,*f;
644 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
646 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
648 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
650 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
651 int vdwjidx0A,vdwjidx0B;
652 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
653 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
654 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
655 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
656 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
659 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
662 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
663 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
665 __m128i ifour = _mm_set1_epi32(4);
666 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
668 __m128d dummy_mask,cutoff_mask;
669 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
670 __m128d one = _mm_set1_pd(1.0);
671 __m128d two = _mm_set1_pd(2.0);
677 jindex = nlist->jindex;
679 shiftidx = nlist->shift;
681 shiftvec = fr->shift_vec[0];
682 fshift = fr->fshift[0];
683 facel = _mm_set1_pd(fr->epsfac);
684 charge = mdatoms->chargeA;
685 krf = _mm_set1_pd(fr->ic->k_rf);
686 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
687 crf = _mm_set1_pd(fr->ic->c_rf);
688 nvdwtype = fr->ntype;
690 vdwtype = mdatoms->typeA;
692 vftab = kernel_data->table_vdw->data;
693 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
695 /* Setup water-specific parameters */
696 inr = nlist->iinr[0];
697 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
698 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
699 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
700 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
702 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
703 rcutoff_scalar = fr->rcoulomb;
704 rcutoff = _mm_set1_pd(rcutoff_scalar);
705 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
707 /* Avoid stupid compiler warnings */
715 /* Start outer loop over neighborlists */
716 for(iidx=0; iidx<nri; iidx++)
718 /* Load shift vector for this list */
719 i_shift_offset = DIM*shiftidx[iidx];
721 /* Load limits for loop over neighbors */
722 j_index_start = jindex[iidx];
723 j_index_end = jindex[iidx+1];
725 /* Get outer coordinate index */
727 i_coord_offset = DIM*inr;
729 /* Load i particle coords and add shift vector */
730 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
731 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
733 fix0 = _mm_setzero_pd();
734 fiy0 = _mm_setzero_pd();
735 fiz0 = _mm_setzero_pd();
736 fix1 = _mm_setzero_pd();
737 fiy1 = _mm_setzero_pd();
738 fiz1 = _mm_setzero_pd();
739 fix2 = _mm_setzero_pd();
740 fiy2 = _mm_setzero_pd();
741 fiz2 = _mm_setzero_pd();
743 /* Start inner kernel loop */
744 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
747 /* Get j neighbor index, and coordinate index */
750 j_coord_offsetA = DIM*jnrA;
751 j_coord_offsetB = DIM*jnrB;
753 /* load j atom coordinates */
754 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
757 /* Calculate displacement vector */
758 dx00 = _mm_sub_pd(ix0,jx0);
759 dy00 = _mm_sub_pd(iy0,jy0);
760 dz00 = _mm_sub_pd(iz0,jz0);
761 dx10 = _mm_sub_pd(ix1,jx0);
762 dy10 = _mm_sub_pd(iy1,jy0);
763 dz10 = _mm_sub_pd(iz1,jz0);
764 dx20 = _mm_sub_pd(ix2,jx0);
765 dy20 = _mm_sub_pd(iy2,jy0);
766 dz20 = _mm_sub_pd(iz2,jz0);
768 /* Calculate squared distance and things based on it */
769 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
770 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
771 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
773 rinv00 = gmx_mm_invsqrt_pd(rsq00);
774 rinv10 = gmx_mm_invsqrt_pd(rsq10);
775 rinv20 = gmx_mm_invsqrt_pd(rsq20);
777 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
778 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
779 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
781 /* Load parameters for j particles */
782 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
783 vdwjidx0A = 2*vdwtype[jnrA+0];
784 vdwjidx0B = 2*vdwtype[jnrB+0];
786 fjx0 = _mm_setzero_pd();
787 fjy0 = _mm_setzero_pd();
788 fjz0 = _mm_setzero_pd();
790 /**************************
791 * CALCULATE INTERACTIONS *
792 **************************/
794 if (gmx_mm_any_lt(rsq00,rcutoff2))
797 r00 = _mm_mul_pd(rsq00,rinv00);
799 /* Compute parameters for interactions between i and j atoms */
800 qq00 = _mm_mul_pd(iq0,jq0);
801 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
802 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
804 /* Calculate table index by multiplying r with table scale and truncate to integer */
805 rt = _mm_mul_pd(r00,vftabscale);
806 vfitab = _mm_cvttpd_epi32(rt);
808 vfeps = _mm_frcz_pd(rt);
810 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
812 twovfeps = _mm_add_pd(vfeps,vfeps);
813 vfitab = _mm_slli_epi32(vfitab,3);
815 /* REACTION-FIELD ELECTROSTATICS */
816 felec = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
818 /* CUBIC SPLINE TABLE DISPERSION */
819 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
820 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
821 GMX_MM_TRANSPOSE2_PD(Y,F);
822 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
823 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
824 GMX_MM_TRANSPOSE2_PD(G,H);
825 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
826 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
827 fvdw6 = _mm_mul_pd(c6_00,FF);
829 /* CUBIC SPLINE TABLE REPULSION */
830 vfitab = _mm_add_epi32(vfitab,ifour);
831 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
832 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
833 GMX_MM_TRANSPOSE2_PD(Y,F);
834 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
835 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
836 GMX_MM_TRANSPOSE2_PD(G,H);
837 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
838 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
839 fvdw12 = _mm_mul_pd(c12_00,FF);
840 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
842 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
844 fscal = _mm_add_pd(felec,fvdw);
846 fscal = _mm_and_pd(fscal,cutoff_mask);
848 /* Update vectorial force */
849 fix0 = _mm_macc_pd(dx00,fscal,fix0);
850 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
851 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
853 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
854 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
855 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
859 /**************************
860 * CALCULATE INTERACTIONS *
861 **************************/
863 if (gmx_mm_any_lt(rsq10,rcutoff2))
866 /* Compute parameters for interactions between i and j atoms */
867 qq10 = _mm_mul_pd(iq1,jq0);
869 /* REACTION-FIELD ELECTROSTATICS */
870 felec = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
872 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
876 fscal = _mm_and_pd(fscal,cutoff_mask);
878 /* Update vectorial force */
879 fix1 = _mm_macc_pd(dx10,fscal,fix1);
880 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
881 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
883 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
884 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
885 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
889 /**************************
890 * CALCULATE INTERACTIONS *
891 **************************/
893 if (gmx_mm_any_lt(rsq20,rcutoff2))
896 /* Compute parameters for interactions between i and j atoms */
897 qq20 = _mm_mul_pd(iq2,jq0);
899 /* REACTION-FIELD ELECTROSTATICS */
900 felec = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
902 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
906 fscal = _mm_and_pd(fscal,cutoff_mask);
908 /* Update vectorial force */
909 fix2 = _mm_macc_pd(dx20,fscal,fix2);
910 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
911 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
913 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
914 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
915 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
919 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
921 /* Inner loop uses 129 flops */
928 j_coord_offsetA = DIM*jnrA;
930 /* load j atom coordinates */
931 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
934 /* Calculate displacement vector */
935 dx00 = _mm_sub_pd(ix0,jx0);
936 dy00 = _mm_sub_pd(iy0,jy0);
937 dz00 = _mm_sub_pd(iz0,jz0);
938 dx10 = _mm_sub_pd(ix1,jx0);
939 dy10 = _mm_sub_pd(iy1,jy0);
940 dz10 = _mm_sub_pd(iz1,jz0);
941 dx20 = _mm_sub_pd(ix2,jx0);
942 dy20 = _mm_sub_pd(iy2,jy0);
943 dz20 = _mm_sub_pd(iz2,jz0);
945 /* Calculate squared distance and things based on it */
946 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
947 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
948 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
950 rinv00 = gmx_mm_invsqrt_pd(rsq00);
951 rinv10 = gmx_mm_invsqrt_pd(rsq10);
952 rinv20 = gmx_mm_invsqrt_pd(rsq20);
954 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
955 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
956 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
958 /* Load parameters for j particles */
959 jq0 = _mm_load_sd(charge+jnrA+0);
960 vdwjidx0A = 2*vdwtype[jnrA+0];
962 fjx0 = _mm_setzero_pd();
963 fjy0 = _mm_setzero_pd();
964 fjz0 = _mm_setzero_pd();
966 /**************************
967 * CALCULATE INTERACTIONS *
968 **************************/
970 if (gmx_mm_any_lt(rsq00,rcutoff2))
973 r00 = _mm_mul_pd(rsq00,rinv00);
975 /* Compute parameters for interactions between i and j atoms */
976 qq00 = _mm_mul_pd(iq0,jq0);
977 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
979 /* Calculate table index by multiplying r with table scale and truncate to integer */
980 rt = _mm_mul_pd(r00,vftabscale);
981 vfitab = _mm_cvttpd_epi32(rt);
983 vfeps = _mm_frcz_pd(rt);
985 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
987 twovfeps = _mm_add_pd(vfeps,vfeps);
988 vfitab = _mm_slli_epi32(vfitab,3);
990 /* REACTION-FIELD ELECTROSTATICS */
991 felec = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
993 /* CUBIC SPLINE TABLE DISPERSION */
994 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
995 F = _mm_setzero_pd();
996 GMX_MM_TRANSPOSE2_PD(Y,F);
997 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
998 H = _mm_setzero_pd();
999 GMX_MM_TRANSPOSE2_PD(G,H);
1000 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1001 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1002 fvdw6 = _mm_mul_pd(c6_00,FF);
1004 /* CUBIC SPLINE TABLE REPULSION */
1005 vfitab = _mm_add_epi32(vfitab,ifour);
1006 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1007 F = _mm_setzero_pd();
1008 GMX_MM_TRANSPOSE2_PD(Y,F);
1009 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1010 H = _mm_setzero_pd();
1011 GMX_MM_TRANSPOSE2_PD(G,H);
1012 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1013 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1014 fvdw12 = _mm_mul_pd(c12_00,FF);
1015 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1017 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1019 fscal = _mm_add_pd(felec,fvdw);
1021 fscal = _mm_and_pd(fscal,cutoff_mask);
1023 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1025 /* Update vectorial force */
1026 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1027 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1028 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1030 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1031 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1032 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1036 /**************************
1037 * CALCULATE INTERACTIONS *
1038 **************************/
1040 if (gmx_mm_any_lt(rsq10,rcutoff2))
1043 /* Compute parameters for interactions between i and j atoms */
1044 qq10 = _mm_mul_pd(iq1,jq0);
1046 /* REACTION-FIELD ELECTROSTATICS */
1047 felec = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
1049 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1053 fscal = _mm_and_pd(fscal,cutoff_mask);
1055 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1057 /* Update vectorial force */
1058 fix1 = _mm_macc_pd(dx10,fscal,fix1);
1059 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
1060 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
1062 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
1063 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
1064 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
1068 /**************************
1069 * CALCULATE INTERACTIONS *
1070 **************************/
1072 if (gmx_mm_any_lt(rsq20,rcutoff2))
1075 /* Compute parameters for interactions between i and j atoms */
1076 qq20 = _mm_mul_pd(iq2,jq0);
1078 /* REACTION-FIELD ELECTROSTATICS */
1079 felec = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
1081 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1085 fscal = _mm_and_pd(fscal,cutoff_mask);
1087 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1089 /* Update vectorial force */
1090 fix2 = _mm_macc_pd(dx20,fscal,fix2);
1091 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
1092 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
1094 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
1095 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
1096 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
1100 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1102 /* Inner loop uses 129 flops */
1105 /* End of innermost loop */
1107 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1108 f+i_coord_offset,fshift+i_shift_offset);
1110 /* Increment number of inner iterations */
1111 inneriter += j_index_end - j_index_start;
1113 /* Outer loop uses 18 flops */
1116 /* Increment number of outer iterations */
1119 /* Update outer/inner flops */
1121 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*129);