2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2012,2013, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
36 * Note: this file was generated by the GROMACS sse4_1_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gromacs/simd/math_x86_sse4_1_double.h"
50 #include "kernelutil_x86_sse4_1_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_VF_sse4_1_double
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: LennardJones
56 * Geometry: Water4-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_VF_sse4_1_double
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two 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;
77 int j_coord_offsetA,j_coord_offsetB;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
83 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
85 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
87 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
89 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
90 int vdwjidx0A,vdwjidx0B;
91 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
92 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
93 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
94 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
95 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
96 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
99 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
102 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
103 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
104 __m128d dummy_mask,cutoff_mask;
105 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
106 __m128d one = _mm_set1_pd(1.0);
107 __m128d two = _mm_set1_pd(2.0);
113 jindex = nlist->jindex;
115 shiftidx = nlist->shift;
117 shiftvec = fr->shift_vec[0];
118 fshift = fr->fshift[0];
119 facel = _mm_set1_pd(fr->epsfac);
120 charge = mdatoms->chargeA;
121 krf = _mm_set1_pd(fr->ic->k_rf);
122 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
123 crf = _mm_set1_pd(fr->ic->c_rf);
124 nvdwtype = fr->ntype;
126 vdwtype = mdatoms->typeA;
128 /* Setup water-specific parameters */
129 inr = nlist->iinr[0];
130 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
131 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
132 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
133 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
135 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
136 rcutoff_scalar = fr->rcoulomb;
137 rcutoff = _mm_set1_pd(rcutoff_scalar);
138 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
140 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
141 rvdw = _mm_set1_pd(fr->rvdw);
143 /* Avoid stupid compiler warnings */
151 /* Start outer loop over neighborlists */
152 for(iidx=0; iidx<nri; iidx++)
154 /* Load shift vector for this list */
155 i_shift_offset = DIM*shiftidx[iidx];
157 /* Load limits for loop over neighbors */
158 j_index_start = jindex[iidx];
159 j_index_end = jindex[iidx+1];
161 /* Get outer coordinate index */
163 i_coord_offset = DIM*inr;
165 /* Load i particle coords and add shift vector */
166 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
167 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
169 fix0 = _mm_setzero_pd();
170 fiy0 = _mm_setzero_pd();
171 fiz0 = _mm_setzero_pd();
172 fix1 = _mm_setzero_pd();
173 fiy1 = _mm_setzero_pd();
174 fiz1 = _mm_setzero_pd();
175 fix2 = _mm_setzero_pd();
176 fiy2 = _mm_setzero_pd();
177 fiz2 = _mm_setzero_pd();
178 fix3 = _mm_setzero_pd();
179 fiy3 = _mm_setzero_pd();
180 fiz3 = _mm_setzero_pd();
182 /* Reset potential sums */
183 velecsum = _mm_setzero_pd();
184 vvdwsum = _mm_setzero_pd();
186 /* Start inner kernel loop */
187 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
190 /* Get j neighbor index, and coordinate index */
193 j_coord_offsetA = DIM*jnrA;
194 j_coord_offsetB = DIM*jnrB;
196 /* load j atom coordinates */
197 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
200 /* Calculate displacement vector */
201 dx00 = _mm_sub_pd(ix0,jx0);
202 dy00 = _mm_sub_pd(iy0,jy0);
203 dz00 = _mm_sub_pd(iz0,jz0);
204 dx10 = _mm_sub_pd(ix1,jx0);
205 dy10 = _mm_sub_pd(iy1,jy0);
206 dz10 = _mm_sub_pd(iz1,jz0);
207 dx20 = _mm_sub_pd(ix2,jx0);
208 dy20 = _mm_sub_pd(iy2,jy0);
209 dz20 = _mm_sub_pd(iz2,jz0);
210 dx30 = _mm_sub_pd(ix3,jx0);
211 dy30 = _mm_sub_pd(iy3,jy0);
212 dz30 = _mm_sub_pd(iz3,jz0);
214 /* Calculate squared distance and things based on it */
215 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
216 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
217 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
218 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
220 rinv10 = gmx_mm_invsqrt_pd(rsq10);
221 rinv20 = gmx_mm_invsqrt_pd(rsq20);
222 rinv30 = gmx_mm_invsqrt_pd(rsq30);
224 rinvsq00 = gmx_mm_inv_pd(rsq00);
225 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
226 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
227 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
229 /* Load parameters for j particles */
230 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
231 vdwjidx0A = 2*vdwtype[jnrA+0];
232 vdwjidx0B = 2*vdwtype[jnrB+0];
234 fjx0 = _mm_setzero_pd();
235 fjy0 = _mm_setzero_pd();
236 fjz0 = _mm_setzero_pd();
238 /**************************
239 * CALCULATE INTERACTIONS *
240 **************************/
242 if (gmx_mm_any_lt(rsq00,rcutoff2))
245 /* Compute parameters for interactions between i and j atoms */
246 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
247 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
249 /* LENNARD-JONES DISPERSION/REPULSION */
251 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
252 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
253 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
254 vvdw = _mm_sub_pd(_mm_mul_pd( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
255 _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
256 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
258 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
260 /* Update potential sum for this i atom from the interaction with this j atom. */
261 vvdw = _mm_and_pd(vvdw,cutoff_mask);
262 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
266 fscal = _mm_and_pd(fscal,cutoff_mask);
268 /* Calculate temporary vectorial force */
269 tx = _mm_mul_pd(fscal,dx00);
270 ty = _mm_mul_pd(fscal,dy00);
271 tz = _mm_mul_pd(fscal,dz00);
273 /* Update vectorial force */
274 fix0 = _mm_add_pd(fix0,tx);
275 fiy0 = _mm_add_pd(fiy0,ty);
276 fiz0 = _mm_add_pd(fiz0,tz);
278 fjx0 = _mm_add_pd(fjx0,tx);
279 fjy0 = _mm_add_pd(fjy0,ty);
280 fjz0 = _mm_add_pd(fjz0,tz);
284 /**************************
285 * CALCULATE INTERACTIONS *
286 **************************/
288 if (gmx_mm_any_lt(rsq10,rcutoff2))
291 /* Compute parameters for interactions between i and j atoms */
292 qq10 = _mm_mul_pd(iq1,jq0);
294 /* REACTION-FIELD ELECTROSTATICS */
295 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
296 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
298 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
300 /* Update potential sum for this i atom from the interaction with this j atom. */
301 velec = _mm_and_pd(velec,cutoff_mask);
302 velecsum = _mm_add_pd(velecsum,velec);
306 fscal = _mm_and_pd(fscal,cutoff_mask);
308 /* Calculate temporary vectorial force */
309 tx = _mm_mul_pd(fscal,dx10);
310 ty = _mm_mul_pd(fscal,dy10);
311 tz = _mm_mul_pd(fscal,dz10);
313 /* Update vectorial force */
314 fix1 = _mm_add_pd(fix1,tx);
315 fiy1 = _mm_add_pd(fiy1,ty);
316 fiz1 = _mm_add_pd(fiz1,tz);
318 fjx0 = _mm_add_pd(fjx0,tx);
319 fjy0 = _mm_add_pd(fjy0,ty);
320 fjz0 = _mm_add_pd(fjz0,tz);
324 /**************************
325 * CALCULATE INTERACTIONS *
326 **************************/
328 if (gmx_mm_any_lt(rsq20,rcutoff2))
331 /* Compute parameters for interactions between i and j atoms */
332 qq20 = _mm_mul_pd(iq2,jq0);
334 /* REACTION-FIELD ELECTROSTATICS */
335 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
336 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
338 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
340 /* Update potential sum for this i atom from the interaction with this j atom. */
341 velec = _mm_and_pd(velec,cutoff_mask);
342 velecsum = _mm_add_pd(velecsum,velec);
346 fscal = _mm_and_pd(fscal,cutoff_mask);
348 /* Calculate temporary vectorial force */
349 tx = _mm_mul_pd(fscal,dx20);
350 ty = _mm_mul_pd(fscal,dy20);
351 tz = _mm_mul_pd(fscal,dz20);
353 /* Update vectorial force */
354 fix2 = _mm_add_pd(fix2,tx);
355 fiy2 = _mm_add_pd(fiy2,ty);
356 fiz2 = _mm_add_pd(fiz2,tz);
358 fjx0 = _mm_add_pd(fjx0,tx);
359 fjy0 = _mm_add_pd(fjy0,ty);
360 fjz0 = _mm_add_pd(fjz0,tz);
364 /**************************
365 * CALCULATE INTERACTIONS *
366 **************************/
368 if (gmx_mm_any_lt(rsq30,rcutoff2))
371 /* Compute parameters for interactions between i and j atoms */
372 qq30 = _mm_mul_pd(iq3,jq0);
374 /* REACTION-FIELD ELECTROSTATICS */
375 velec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_add_pd(rinv30,_mm_mul_pd(krf,rsq30)),crf));
376 felec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
378 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
380 /* Update potential sum for this i atom from the interaction with this j atom. */
381 velec = _mm_and_pd(velec,cutoff_mask);
382 velecsum = _mm_add_pd(velecsum,velec);
386 fscal = _mm_and_pd(fscal,cutoff_mask);
388 /* Calculate temporary vectorial force */
389 tx = _mm_mul_pd(fscal,dx30);
390 ty = _mm_mul_pd(fscal,dy30);
391 tz = _mm_mul_pd(fscal,dz30);
393 /* Update vectorial force */
394 fix3 = _mm_add_pd(fix3,tx);
395 fiy3 = _mm_add_pd(fiy3,ty);
396 fiz3 = _mm_add_pd(fiz3,tz);
398 fjx0 = _mm_add_pd(fjx0,tx);
399 fjy0 = _mm_add_pd(fjy0,ty);
400 fjz0 = _mm_add_pd(fjz0,tz);
404 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
406 /* Inner loop uses 152 flops */
413 j_coord_offsetA = DIM*jnrA;
415 /* load j atom coordinates */
416 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
419 /* Calculate displacement vector */
420 dx00 = _mm_sub_pd(ix0,jx0);
421 dy00 = _mm_sub_pd(iy0,jy0);
422 dz00 = _mm_sub_pd(iz0,jz0);
423 dx10 = _mm_sub_pd(ix1,jx0);
424 dy10 = _mm_sub_pd(iy1,jy0);
425 dz10 = _mm_sub_pd(iz1,jz0);
426 dx20 = _mm_sub_pd(ix2,jx0);
427 dy20 = _mm_sub_pd(iy2,jy0);
428 dz20 = _mm_sub_pd(iz2,jz0);
429 dx30 = _mm_sub_pd(ix3,jx0);
430 dy30 = _mm_sub_pd(iy3,jy0);
431 dz30 = _mm_sub_pd(iz3,jz0);
433 /* Calculate squared distance and things based on it */
434 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
435 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
436 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
437 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
439 rinv10 = gmx_mm_invsqrt_pd(rsq10);
440 rinv20 = gmx_mm_invsqrt_pd(rsq20);
441 rinv30 = gmx_mm_invsqrt_pd(rsq30);
443 rinvsq00 = gmx_mm_inv_pd(rsq00);
444 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
445 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
446 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
448 /* Load parameters for j particles */
449 jq0 = _mm_load_sd(charge+jnrA+0);
450 vdwjidx0A = 2*vdwtype[jnrA+0];
452 fjx0 = _mm_setzero_pd();
453 fjy0 = _mm_setzero_pd();
454 fjz0 = _mm_setzero_pd();
456 /**************************
457 * CALCULATE INTERACTIONS *
458 **************************/
460 if (gmx_mm_any_lt(rsq00,rcutoff2))
463 /* Compute parameters for interactions between i and j atoms */
464 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
466 /* LENNARD-JONES DISPERSION/REPULSION */
468 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
469 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
470 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
471 vvdw = _mm_sub_pd(_mm_mul_pd( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
472 _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
473 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
475 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
477 /* Update potential sum for this i atom from the interaction with this j atom. */
478 vvdw = _mm_and_pd(vvdw,cutoff_mask);
479 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
480 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
484 fscal = _mm_and_pd(fscal,cutoff_mask);
486 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
488 /* Calculate temporary vectorial force */
489 tx = _mm_mul_pd(fscal,dx00);
490 ty = _mm_mul_pd(fscal,dy00);
491 tz = _mm_mul_pd(fscal,dz00);
493 /* Update vectorial force */
494 fix0 = _mm_add_pd(fix0,tx);
495 fiy0 = _mm_add_pd(fiy0,ty);
496 fiz0 = _mm_add_pd(fiz0,tz);
498 fjx0 = _mm_add_pd(fjx0,tx);
499 fjy0 = _mm_add_pd(fjy0,ty);
500 fjz0 = _mm_add_pd(fjz0,tz);
504 /**************************
505 * CALCULATE INTERACTIONS *
506 **************************/
508 if (gmx_mm_any_lt(rsq10,rcutoff2))
511 /* Compute parameters for interactions between i and j atoms */
512 qq10 = _mm_mul_pd(iq1,jq0);
514 /* REACTION-FIELD ELECTROSTATICS */
515 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
516 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
518 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
520 /* Update potential sum for this i atom from the interaction with this j atom. */
521 velec = _mm_and_pd(velec,cutoff_mask);
522 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
523 velecsum = _mm_add_pd(velecsum,velec);
527 fscal = _mm_and_pd(fscal,cutoff_mask);
529 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
531 /* Calculate temporary vectorial force */
532 tx = _mm_mul_pd(fscal,dx10);
533 ty = _mm_mul_pd(fscal,dy10);
534 tz = _mm_mul_pd(fscal,dz10);
536 /* Update vectorial force */
537 fix1 = _mm_add_pd(fix1,tx);
538 fiy1 = _mm_add_pd(fiy1,ty);
539 fiz1 = _mm_add_pd(fiz1,tz);
541 fjx0 = _mm_add_pd(fjx0,tx);
542 fjy0 = _mm_add_pd(fjy0,ty);
543 fjz0 = _mm_add_pd(fjz0,tz);
547 /**************************
548 * CALCULATE INTERACTIONS *
549 **************************/
551 if (gmx_mm_any_lt(rsq20,rcutoff2))
554 /* Compute parameters for interactions between i and j atoms */
555 qq20 = _mm_mul_pd(iq2,jq0);
557 /* REACTION-FIELD ELECTROSTATICS */
558 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
559 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
561 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
563 /* Update potential sum for this i atom from the interaction with this j atom. */
564 velec = _mm_and_pd(velec,cutoff_mask);
565 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
566 velecsum = _mm_add_pd(velecsum,velec);
570 fscal = _mm_and_pd(fscal,cutoff_mask);
572 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
574 /* Calculate temporary vectorial force */
575 tx = _mm_mul_pd(fscal,dx20);
576 ty = _mm_mul_pd(fscal,dy20);
577 tz = _mm_mul_pd(fscal,dz20);
579 /* Update vectorial force */
580 fix2 = _mm_add_pd(fix2,tx);
581 fiy2 = _mm_add_pd(fiy2,ty);
582 fiz2 = _mm_add_pd(fiz2,tz);
584 fjx0 = _mm_add_pd(fjx0,tx);
585 fjy0 = _mm_add_pd(fjy0,ty);
586 fjz0 = _mm_add_pd(fjz0,tz);
590 /**************************
591 * CALCULATE INTERACTIONS *
592 **************************/
594 if (gmx_mm_any_lt(rsq30,rcutoff2))
597 /* Compute parameters for interactions between i and j atoms */
598 qq30 = _mm_mul_pd(iq3,jq0);
600 /* REACTION-FIELD ELECTROSTATICS */
601 velec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_add_pd(rinv30,_mm_mul_pd(krf,rsq30)),crf));
602 felec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
604 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
606 /* Update potential sum for this i atom from the interaction with this j atom. */
607 velec = _mm_and_pd(velec,cutoff_mask);
608 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
609 velecsum = _mm_add_pd(velecsum,velec);
613 fscal = _mm_and_pd(fscal,cutoff_mask);
615 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
617 /* Calculate temporary vectorial force */
618 tx = _mm_mul_pd(fscal,dx30);
619 ty = _mm_mul_pd(fscal,dy30);
620 tz = _mm_mul_pd(fscal,dz30);
622 /* Update vectorial force */
623 fix3 = _mm_add_pd(fix3,tx);
624 fiy3 = _mm_add_pd(fiy3,ty);
625 fiz3 = _mm_add_pd(fiz3,tz);
627 fjx0 = _mm_add_pd(fjx0,tx);
628 fjy0 = _mm_add_pd(fjy0,ty);
629 fjz0 = _mm_add_pd(fjz0,tz);
633 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
635 /* Inner loop uses 152 flops */
638 /* End of innermost loop */
640 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
641 f+i_coord_offset,fshift+i_shift_offset);
644 /* Update potential energies */
645 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
646 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
648 /* Increment number of inner iterations */
649 inneriter += j_index_end - j_index_start;
651 /* Outer loop uses 26 flops */
654 /* Increment number of outer iterations */
657 /* Update outer/inner flops */
659 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*152);
662 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_F_sse4_1_double
663 * Electrostatics interaction: ReactionField
664 * VdW interaction: LennardJones
665 * Geometry: Water4-Particle
666 * Calculate force/pot: Force
669 nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_F_sse4_1_double
670 (t_nblist * gmx_restrict nlist,
671 rvec * gmx_restrict xx,
672 rvec * gmx_restrict ff,
673 t_forcerec * gmx_restrict fr,
674 t_mdatoms * gmx_restrict mdatoms,
675 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
676 t_nrnb * gmx_restrict nrnb)
678 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
679 * just 0 for non-waters.
680 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
681 * jnr indices corresponding to data put in the four positions in the SIMD register.
683 int i_shift_offset,i_coord_offset,outeriter,inneriter;
684 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
686 int j_coord_offsetA,j_coord_offsetB;
687 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
689 real *shiftvec,*fshift,*x,*f;
690 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
692 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
694 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
696 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
698 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
699 int vdwjidx0A,vdwjidx0B;
700 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
701 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
702 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
703 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
704 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
705 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
708 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
711 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
712 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
713 __m128d dummy_mask,cutoff_mask;
714 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
715 __m128d one = _mm_set1_pd(1.0);
716 __m128d two = _mm_set1_pd(2.0);
722 jindex = nlist->jindex;
724 shiftidx = nlist->shift;
726 shiftvec = fr->shift_vec[0];
727 fshift = fr->fshift[0];
728 facel = _mm_set1_pd(fr->epsfac);
729 charge = mdatoms->chargeA;
730 krf = _mm_set1_pd(fr->ic->k_rf);
731 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
732 crf = _mm_set1_pd(fr->ic->c_rf);
733 nvdwtype = fr->ntype;
735 vdwtype = mdatoms->typeA;
737 /* Setup water-specific parameters */
738 inr = nlist->iinr[0];
739 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
740 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
741 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
742 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
744 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
745 rcutoff_scalar = fr->rcoulomb;
746 rcutoff = _mm_set1_pd(rcutoff_scalar);
747 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
749 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
750 rvdw = _mm_set1_pd(fr->rvdw);
752 /* Avoid stupid compiler warnings */
760 /* Start outer loop over neighborlists */
761 for(iidx=0; iidx<nri; iidx++)
763 /* Load shift vector for this list */
764 i_shift_offset = DIM*shiftidx[iidx];
766 /* Load limits for loop over neighbors */
767 j_index_start = jindex[iidx];
768 j_index_end = jindex[iidx+1];
770 /* Get outer coordinate index */
772 i_coord_offset = DIM*inr;
774 /* Load i particle coords and add shift vector */
775 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
776 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
778 fix0 = _mm_setzero_pd();
779 fiy0 = _mm_setzero_pd();
780 fiz0 = _mm_setzero_pd();
781 fix1 = _mm_setzero_pd();
782 fiy1 = _mm_setzero_pd();
783 fiz1 = _mm_setzero_pd();
784 fix2 = _mm_setzero_pd();
785 fiy2 = _mm_setzero_pd();
786 fiz2 = _mm_setzero_pd();
787 fix3 = _mm_setzero_pd();
788 fiy3 = _mm_setzero_pd();
789 fiz3 = _mm_setzero_pd();
791 /* Start inner kernel loop */
792 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
795 /* Get j neighbor index, and coordinate index */
798 j_coord_offsetA = DIM*jnrA;
799 j_coord_offsetB = DIM*jnrB;
801 /* load j atom coordinates */
802 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
805 /* Calculate displacement vector */
806 dx00 = _mm_sub_pd(ix0,jx0);
807 dy00 = _mm_sub_pd(iy0,jy0);
808 dz00 = _mm_sub_pd(iz0,jz0);
809 dx10 = _mm_sub_pd(ix1,jx0);
810 dy10 = _mm_sub_pd(iy1,jy0);
811 dz10 = _mm_sub_pd(iz1,jz0);
812 dx20 = _mm_sub_pd(ix2,jx0);
813 dy20 = _mm_sub_pd(iy2,jy0);
814 dz20 = _mm_sub_pd(iz2,jz0);
815 dx30 = _mm_sub_pd(ix3,jx0);
816 dy30 = _mm_sub_pd(iy3,jy0);
817 dz30 = _mm_sub_pd(iz3,jz0);
819 /* Calculate squared distance and things based on it */
820 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
821 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
822 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
823 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
825 rinv10 = gmx_mm_invsqrt_pd(rsq10);
826 rinv20 = gmx_mm_invsqrt_pd(rsq20);
827 rinv30 = gmx_mm_invsqrt_pd(rsq30);
829 rinvsq00 = gmx_mm_inv_pd(rsq00);
830 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
831 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
832 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
834 /* Load parameters for j particles */
835 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
836 vdwjidx0A = 2*vdwtype[jnrA+0];
837 vdwjidx0B = 2*vdwtype[jnrB+0];
839 fjx0 = _mm_setzero_pd();
840 fjy0 = _mm_setzero_pd();
841 fjz0 = _mm_setzero_pd();
843 /**************************
844 * CALCULATE INTERACTIONS *
845 **************************/
847 if (gmx_mm_any_lt(rsq00,rcutoff2))
850 /* Compute parameters for interactions between i and j atoms */
851 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
852 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
854 /* LENNARD-JONES DISPERSION/REPULSION */
856 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
857 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
859 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
863 fscal = _mm_and_pd(fscal,cutoff_mask);
865 /* Calculate temporary vectorial force */
866 tx = _mm_mul_pd(fscal,dx00);
867 ty = _mm_mul_pd(fscal,dy00);
868 tz = _mm_mul_pd(fscal,dz00);
870 /* Update vectorial force */
871 fix0 = _mm_add_pd(fix0,tx);
872 fiy0 = _mm_add_pd(fiy0,ty);
873 fiz0 = _mm_add_pd(fiz0,tz);
875 fjx0 = _mm_add_pd(fjx0,tx);
876 fjy0 = _mm_add_pd(fjy0,ty);
877 fjz0 = _mm_add_pd(fjz0,tz);
881 /**************************
882 * CALCULATE INTERACTIONS *
883 **************************/
885 if (gmx_mm_any_lt(rsq10,rcutoff2))
888 /* Compute parameters for interactions between i and j atoms */
889 qq10 = _mm_mul_pd(iq1,jq0);
891 /* REACTION-FIELD ELECTROSTATICS */
892 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
894 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
898 fscal = _mm_and_pd(fscal,cutoff_mask);
900 /* Calculate temporary vectorial force */
901 tx = _mm_mul_pd(fscal,dx10);
902 ty = _mm_mul_pd(fscal,dy10);
903 tz = _mm_mul_pd(fscal,dz10);
905 /* Update vectorial force */
906 fix1 = _mm_add_pd(fix1,tx);
907 fiy1 = _mm_add_pd(fiy1,ty);
908 fiz1 = _mm_add_pd(fiz1,tz);
910 fjx0 = _mm_add_pd(fjx0,tx);
911 fjy0 = _mm_add_pd(fjy0,ty);
912 fjz0 = _mm_add_pd(fjz0,tz);
916 /**************************
917 * CALCULATE INTERACTIONS *
918 **************************/
920 if (gmx_mm_any_lt(rsq20,rcutoff2))
923 /* Compute parameters for interactions between i and j atoms */
924 qq20 = _mm_mul_pd(iq2,jq0);
926 /* REACTION-FIELD ELECTROSTATICS */
927 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
929 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
933 fscal = _mm_and_pd(fscal,cutoff_mask);
935 /* Calculate temporary vectorial force */
936 tx = _mm_mul_pd(fscal,dx20);
937 ty = _mm_mul_pd(fscal,dy20);
938 tz = _mm_mul_pd(fscal,dz20);
940 /* Update vectorial force */
941 fix2 = _mm_add_pd(fix2,tx);
942 fiy2 = _mm_add_pd(fiy2,ty);
943 fiz2 = _mm_add_pd(fiz2,tz);
945 fjx0 = _mm_add_pd(fjx0,tx);
946 fjy0 = _mm_add_pd(fjy0,ty);
947 fjz0 = _mm_add_pd(fjz0,tz);
951 /**************************
952 * CALCULATE INTERACTIONS *
953 **************************/
955 if (gmx_mm_any_lt(rsq30,rcutoff2))
958 /* Compute parameters for interactions between i and j atoms */
959 qq30 = _mm_mul_pd(iq3,jq0);
961 /* REACTION-FIELD ELECTROSTATICS */
962 felec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
964 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
968 fscal = _mm_and_pd(fscal,cutoff_mask);
970 /* Calculate temporary vectorial force */
971 tx = _mm_mul_pd(fscal,dx30);
972 ty = _mm_mul_pd(fscal,dy30);
973 tz = _mm_mul_pd(fscal,dz30);
975 /* Update vectorial force */
976 fix3 = _mm_add_pd(fix3,tx);
977 fiy3 = _mm_add_pd(fiy3,ty);
978 fiz3 = _mm_add_pd(fiz3,tz);
980 fjx0 = _mm_add_pd(fjx0,tx);
981 fjy0 = _mm_add_pd(fjy0,ty);
982 fjz0 = _mm_add_pd(fjz0,tz);
986 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
988 /* Inner loop uses 123 flops */
995 j_coord_offsetA = DIM*jnrA;
997 /* load j atom coordinates */
998 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1001 /* Calculate displacement vector */
1002 dx00 = _mm_sub_pd(ix0,jx0);
1003 dy00 = _mm_sub_pd(iy0,jy0);
1004 dz00 = _mm_sub_pd(iz0,jz0);
1005 dx10 = _mm_sub_pd(ix1,jx0);
1006 dy10 = _mm_sub_pd(iy1,jy0);
1007 dz10 = _mm_sub_pd(iz1,jz0);
1008 dx20 = _mm_sub_pd(ix2,jx0);
1009 dy20 = _mm_sub_pd(iy2,jy0);
1010 dz20 = _mm_sub_pd(iz2,jz0);
1011 dx30 = _mm_sub_pd(ix3,jx0);
1012 dy30 = _mm_sub_pd(iy3,jy0);
1013 dz30 = _mm_sub_pd(iz3,jz0);
1015 /* Calculate squared distance and things based on it */
1016 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1017 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1018 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1019 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
1021 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1022 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1023 rinv30 = gmx_mm_invsqrt_pd(rsq30);
1025 rinvsq00 = gmx_mm_inv_pd(rsq00);
1026 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1027 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1028 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
1030 /* Load parameters for j particles */
1031 jq0 = _mm_load_sd(charge+jnrA+0);
1032 vdwjidx0A = 2*vdwtype[jnrA+0];
1034 fjx0 = _mm_setzero_pd();
1035 fjy0 = _mm_setzero_pd();
1036 fjz0 = _mm_setzero_pd();
1038 /**************************
1039 * CALCULATE INTERACTIONS *
1040 **************************/
1042 if (gmx_mm_any_lt(rsq00,rcutoff2))
1045 /* Compute parameters for interactions between i and j atoms */
1046 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1048 /* LENNARD-JONES DISPERSION/REPULSION */
1050 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1051 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1053 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1057 fscal = _mm_and_pd(fscal,cutoff_mask);
1059 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1061 /* Calculate temporary vectorial force */
1062 tx = _mm_mul_pd(fscal,dx00);
1063 ty = _mm_mul_pd(fscal,dy00);
1064 tz = _mm_mul_pd(fscal,dz00);
1066 /* Update vectorial force */
1067 fix0 = _mm_add_pd(fix0,tx);
1068 fiy0 = _mm_add_pd(fiy0,ty);
1069 fiz0 = _mm_add_pd(fiz0,tz);
1071 fjx0 = _mm_add_pd(fjx0,tx);
1072 fjy0 = _mm_add_pd(fjy0,ty);
1073 fjz0 = _mm_add_pd(fjz0,tz);
1077 /**************************
1078 * CALCULATE INTERACTIONS *
1079 **************************/
1081 if (gmx_mm_any_lt(rsq10,rcutoff2))
1084 /* Compute parameters for interactions between i and j atoms */
1085 qq10 = _mm_mul_pd(iq1,jq0);
1087 /* REACTION-FIELD ELECTROSTATICS */
1088 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1090 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1094 fscal = _mm_and_pd(fscal,cutoff_mask);
1096 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1098 /* Calculate temporary vectorial force */
1099 tx = _mm_mul_pd(fscal,dx10);
1100 ty = _mm_mul_pd(fscal,dy10);
1101 tz = _mm_mul_pd(fscal,dz10);
1103 /* Update vectorial force */
1104 fix1 = _mm_add_pd(fix1,tx);
1105 fiy1 = _mm_add_pd(fiy1,ty);
1106 fiz1 = _mm_add_pd(fiz1,tz);
1108 fjx0 = _mm_add_pd(fjx0,tx);
1109 fjy0 = _mm_add_pd(fjy0,ty);
1110 fjz0 = _mm_add_pd(fjz0,tz);
1114 /**************************
1115 * CALCULATE INTERACTIONS *
1116 **************************/
1118 if (gmx_mm_any_lt(rsq20,rcutoff2))
1121 /* Compute parameters for interactions between i and j atoms */
1122 qq20 = _mm_mul_pd(iq2,jq0);
1124 /* REACTION-FIELD ELECTROSTATICS */
1125 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1127 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1131 fscal = _mm_and_pd(fscal,cutoff_mask);
1133 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1135 /* Calculate temporary vectorial force */
1136 tx = _mm_mul_pd(fscal,dx20);
1137 ty = _mm_mul_pd(fscal,dy20);
1138 tz = _mm_mul_pd(fscal,dz20);
1140 /* Update vectorial force */
1141 fix2 = _mm_add_pd(fix2,tx);
1142 fiy2 = _mm_add_pd(fiy2,ty);
1143 fiz2 = _mm_add_pd(fiz2,tz);
1145 fjx0 = _mm_add_pd(fjx0,tx);
1146 fjy0 = _mm_add_pd(fjy0,ty);
1147 fjz0 = _mm_add_pd(fjz0,tz);
1151 /**************************
1152 * CALCULATE INTERACTIONS *
1153 **************************/
1155 if (gmx_mm_any_lt(rsq30,rcutoff2))
1158 /* Compute parameters for interactions between i and j atoms */
1159 qq30 = _mm_mul_pd(iq3,jq0);
1161 /* REACTION-FIELD ELECTROSTATICS */
1162 felec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
1164 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
1168 fscal = _mm_and_pd(fscal,cutoff_mask);
1170 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1172 /* Calculate temporary vectorial force */
1173 tx = _mm_mul_pd(fscal,dx30);
1174 ty = _mm_mul_pd(fscal,dy30);
1175 tz = _mm_mul_pd(fscal,dz30);
1177 /* Update vectorial force */
1178 fix3 = _mm_add_pd(fix3,tx);
1179 fiy3 = _mm_add_pd(fiy3,ty);
1180 fiz3 = _mm_add_pd(fiz3,tz);
1182 fjx0 = _mm_add_pd(fjx0,tx);
1183 fjy0 = _mm_add_pd(fjy0,ty);
1184 fjz0 = _mm_add_pd(fjz0,tz);
1188 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1190 /* Inner loop uses 123 flops */
1193 /* End of innermost loop */
1195 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1196 f+i_coord_offset,fshift+i_shift_offset);
1198 /* Increment number of inner iterations */
1199 inneriter += j_index_end - j_index_start;
1201 /* Outer loop uses 24 flops */
1204 /* Increment number of outer iterations */
1207 /* Update outer/inner flops */
1209 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*123);