2 * Note: this file was generated by the Gromacs sse4_1_double kernel generator.
4 * This source code is part of
8 * Copyright (c) 2001-2012, The GROMACS Development Team
10 * Gromacs is a library for molecular simulation and trajectory analysis,
11 * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
12 * a full list of developers and information, check out http://www.gromacs.org
14 * This program is free software; you can redistribute it and/or modify it under
15 * the terms of the GNU Lesser General Public License as published by the Free
16 * Software Foundation; either version 2 of the License, or (at your option) any
19 * To help fund GROMACS development, we humbly ask that you cite
20 * the papers people have written on it - you can find them on the website.
28 #include "../nb_kernel.h"
29 #include "types/simple.h"
33 #include "gmx_math_x86_sse4_1_double.h"
34 #include "kernelutil_x86_sse4_1_double.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomW3W3_VF_sse4_1_double
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: LennardJones
40 * Geometry: Water3-Water3
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRF_VdwLJ_GeomW3W3_VF_sse4_1_double
45 (t_nblist * gmx_restrict nlist,
46 rvec * gmx_restrict xx,
47 rvec * gmx_restrict ff,
48 t_forcerec * gmx_restrict fr,
49 t_mdatoms * gmx_restrict mdatoms,
50 nb_kernel_data_t * gmx_restrict kernel_data,
51 t_nrnb * gmx_restrict nrnb)
53 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
54 * just 0 for non-waters.
55 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
56 * jnr indices corresponding to data put in the four positions in the SIMD register.
58 int i_shift_offset,i_coord_offset,outeriter,inneriter;
59 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
61 int j_coord_offsetA,j_coord_offsetB;
62 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
64 real *shiftvec,*fshift,*x,*f;
65 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
67 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
69 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
71 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
72 int vdwjidx0A,vdwjidx0B;
73 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
74 int vdwjidx1A,vdwjidx1B;
75 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
76 int vdwjidx2A,vdwjidx2B;
77 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
78 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
79 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
80 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
81 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
82 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
83 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
84 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
85 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
86 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
87 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
90 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
93 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
94 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
95 __m128d dummy_mask,cutoff_mask;
96 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
97 __m128d one = _mm_set1_pd(1.0);
98 __m128d two = _mm_set1_pd(2.0);
104 jindex = nlist->jindex;
106 shiftidx = nlist->shift;
108 shiftvec = fr->shift_vec[0];
109 fshift = fr->fshift[0];
110 facel = _mm_set1_pd(fr->epsfac);
111 charge = mdatoms->chargeA;
112 krf = _mm_set1_pd(fr->ic->k_rf);
113 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
114 crf = _mm_set1_pd(fr->ic->c_rf);
115 nvdwtype = fr->ntype;
117 vdwtype = mdatoms->typeA;
119 /* Setup water-specific parameters */
120 inr = nlist->iinr[0];
121 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
122 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
123 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
124 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
126 jq0 = _mm_set1_pd(charge[inr+0]);
127 jq1 = _mm_set1_pd(charge[inr+1]);
128 jq2 = _mm_set1_pd(charge[inr+2]);
129 vdwjidx0A = 2*vdwtype[inr+0];
130 qq00 = _mm_mul_pd(iq0,jq0);
131 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
132 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
133 qq01 = _mm_mul_pd(iq0,jq1);
134 qq02 = _mm_mul_pd(iq0,jq2);
135 qq10 = _mm_mul_pd(iq1,jq0);
136 qq11 = _mm_mul_pd(iq1,jq1);
137 qq12 = _mm_mul_pd(iq1,jq2);
138 qq20 = _mm_mul_pd(iq2,jq0);
139 qq21 = _mm_mul_pd(iq2,jq1);
140 qq22 = _mm_mul_pd(iq2,jq2);
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_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
194 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
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 dx01 = _mm_sub_pd(ix0,jx1);
201 dy01 = _mm_sub_pd(iy0,jy1);
202 dz01 = _mm_sub_pd(iz0,jz1);
203 dx02 = _mm_sub_pd(ix0,jx2);
204 dy02 = _mm_sub_pd(iy0,jy2);
205 dz02 = _mm_sub_pd(iz0,jz2);
206 dx10 = _mm_sub_pd(ix1,jx0);
207 dy10 = _mm_sub_pd(iy1,jy0);
208 dz10 = _mm_sub_pd(iz1,jz0);
209 dx11 = _mm_sub_pd(ix1,jx1);
210 dy11 = _mm_sub_pd(iy1,jy1);
211 dz11 = _mm_sub_pd(iz1,jz1);
212 dx12 = _mm_sub_pd(ix1,jx2);
213 dy12 = _mm_sub_pd(iy1,jy2);
214 dz12 = _mm_sub_pd(iz1,jz2);
215 dx20 = _mm_sub_pd(ix2,jx0);
216 dy20 = _mm_sub_pd(iy2,jy0);
217 dz20 = _mm_sub_pd(iz2,jz0);
218 dx21 = _mm_sub_pd(ix2,jx1);
219 dy21 = _mm_sub_pd(iy2,jy1);
220 dz21 = _mm_sub_pd(iz2,jz1);
221 dx22 = _mm_sub_pd(ix2,jx2);
222 dy22 = _mm_sub_pd(iy2,jy2);
223 dz22 = _mm_sub_pd(iz2,jz2);
225 /* Calculate squared distance and things based on it */
226 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
227 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
228 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
229 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
230 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
231 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
232 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
233 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
234 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
236 rinv00 = gmx_mm_invsqrt_pd(rsq00);
237 rinv01 = gmx_mm_invsqrt_pd(rsq01);
238 rinv02 = gmx_mm_invsqrt_pd(rsq02);
239 rinv10 = gmx_mm_invsqrt_pd(rsq10);
240 rinv11 = gmx_mm_invsqrt_pd(rsq11);
241 rinv12 = gmx_mm_invsqrt_pd(rsq12);
242 rinv20 = gmx_mm_invsqrt_pd(rsq20);
243 rinv21 = gmx_mm_invsqrt_pd(rsq21);
244 rinv22 = gmx_mm_invsqrt_pd(rsq22);
246 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
247 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
248 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
249 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
250 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
251 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
252 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
253 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
254 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
256 fjx0 = _mm_setzero_pd();
257 fjy0 = _mm_setzero_pd();
258 fjz0 = _mm_setzero_pd();
259 fjx1 = _mm_setzero_pd();
260 fjy1 = _mm_setzero_pd();
261 fjz1 = _mm_setzero_pd();
262 fjx2 = _mm_setzero_pd();
263 fjy2 = _mm_setzero_pd();
264 fjz2 = _mm_setzero_pd();
266 /**************************
267 * CALCULATE INTERACTIONS *
268 **************************/
270 /* REACTION-FIELD ELECTROSTATICS */
271 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
272 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
274 /* LENNARD-JONES DISPERSION/REPULSION */
276 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
277 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
278 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
279 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
280 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
282 /* Update potential sum for this i atom from the interaction with this j atom. */
283 velecsum = _mm_add_pd(velecsum,velec);
284 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
286 fscal = _mm_add_pd(felec,fvdw);
288 /* Calculate temporary vectorial force */
289 tx = _mm_mul_pd(fscal,dx00);
290 ty = _mm_mul_pd(fscal,dy00);
291 tz = _mm_mul_pd(fscal,dz00);
293 /* Update vectorial force */
294 fix0 = _mm_add_pd(fix0,tx);
295 fiy0 = _mm_add_pd(fiy0,ty);
296 fiz0 = _mm_add_pd(fiz0,tz);
298 fjx0 = _mm_add_pd(fjx0,tx);
299 fjy0 = _mm_add_pd(fjy0,ty);
300 fjz0 = _mm_add_pd(fjz0,tz);
302 /**************************
303 * CALCULATE INTERACTIONS *
304 **************************/
306 /* REACTION-FIELD ELECTROSTATICS */
307 velec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_add_pd(rinv01,_mm_mul_pd(krf,rsq01)),crf));
308 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
310 /* Update potential sum for this i atom from the interaction with this j atom. */
311 velecsum = _mm_add_pd(velecsum,velec);
315 /* Calculate temporary vectorial force */
316 tx = _mm_mul_pd(fscal,dx01);
317 ty = _mm_mul_pd(fscal,dy01);
318 tz = _mm_mul_pd(fscal,dz01);
320 /* Update vectorial force */
321 fix0 = _mm_add_pd(fix0,tx);
322 fiy0 = _mm_add_pd(fiy0,ty);
323 fiz0 = _mm_add_pd(fiz0,tz);
325 fjx1 = _mm_add_pd(fjx1,tx);
326 fjy1 = _mm_add_pd(fjy1,ty);
327 fjz1 = _mm_add_pd(fjz1,tz);
329 /**************************
330 * CALCULATE INTERACTIONS *
331 **************************/
333 /* REACTION-FIELD ELECTROSTATICS */
334 velec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_add_pd(rinv02,_mm_mul_pd(krf,rsq02)),crf));
335 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
337 /* Update potential sum for this i atom from the interaction with this j atom. */
338 velecsum = _mm_add_pd(velecsum,velec);
342 /* Calculate temporary vectorial force */
343 tx = _mm_mul_pd(fscal,dx02);
344 ty = _mm_mul_pd(fscal,dy02);
345 tz = _mm_mul_pd(fscal,dz02);
347 /* Update vectorial force */
348 fix0 = _mm_add_pd(fix0,tx);
349 fiy0 = _mm_add_pd(fiy0,ty);
350 fiz0 = _mm_add_pd(fiz0,tz);
352 fjx2 = _mm_add_pd(fjx2,tx);
353 fjy2 = _mm_add_pd(fjy2,ty);
354 fjz2 = _mm_add_pd(fjz2,tz);
356 /**************************
357 * CALCULATE INTERACTIONS *
358 **************************/
360 /* REACTION-FIELD ELECTROSTATICS */
361 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
362 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
364 /* Update potential sum for this i atom from the interaction with this j atom. */
365 velecsum = _mm_add_pd(velecsum,velec);
369 /* Calculate temporary vectorial force */
370 tx = _mm_mul_pd(fscal,dx10);
371 ty = _mm_mul_pd(fscal,dy10);
372 tz = _mm_mul_pd(fscal,dz10);
374 /* Update vectorial force */
375 fix1 = _mm_add_pd(fix1,tx);
376 fiy1 = _mm_add_pd(fiy1,ty);
377 fiz1 = _mm_add_pd(fiz1,tz);
379 fjx0 = _mm_add_pd(fjx0,tx);
380 fjy0 = _mm_add_pd(fjy0,ty);
381 fjz0 = _mm_add_pd(fjz0,tz);
383 /**************************
384 * CALCULATE INTERACTIONS *
385 **************************/
387 /* REACTION-FIELD ELECTROSTATICS */
388 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
389 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
391 /* Update potential sum for this i atom from the interaction with this j atom. */
392 velecsum = _mm_add_pd(velecsum,velec);
396 /* Calculate temporary vectorial force */
397 tx = _mm_mul_pd(fscal,dx11);
398 ty = _mm_mul_pd(fscal,dy11);
399 tz = _mm_mul_pd(fscal,dz11);
401 /* Update vectorial force */
402 fix1 = _mm_add_pd(fix1,tx);
403 fiy1 = _mm_add_pd(fiy1,ty);
404 fiz1 = _mm_add_pd(fiz1,tz);
406 fjx1 = _mm_add_pd(fjx1,tx);
407 fjy1 = _mm_add_pd(fjy1,ty);
408 fjz1 = _mm_add_pd(fjz1,tz);
410 /**************************
411 * CALCULATE INTERACTIONS *
412 **************************/
414 /* REACTION-FIELD ELECTROSTATICS */
415 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
416 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
418 /* Update potential sum for this i atom from the interaction with this j atom. */
419 velecsum = _mm_add_pd(velecsum,velec);
423 /* Calculate temporary vectorial force */
424 tx = _mm_mul_pd(fscal,dx12);
425 ty = _mm_mul_pd(fscal,dy12);
426 tz = _mm_mul_pd(fscal,dz12);
428 /* Update vectorial force */
429 fix1 = _mm_add_pd(fix1,tx);
430 fiy1 = _mm_add_pd(fiy1,ty);
431 fiz1 = _mm_add_pd(fiz1,tz);
433 fjx2 = _mm_add_pd(fjx2,tx);
434 fjy2 = _mm_add_pd(fjy2,ty);
435 fjz2 = _mm_add_pd(fjz2,tz);
437 /**************************
438 * CALCULATE INTERACTIONS *
439 **************************/
441 /* REACTION-FIELD ELECTROSTATICS */
442 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
443 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
445 /* Update potential sum for this i atom from the interaction with this j atom. */
446 velecsum = _mm_add_pd(velecsum,velec);
450 /* Calculate temporary vectorial force */
451 tx = _mm_mul_pd(fscal,dx20);
452 ty = _mm_mul_pd(fscal,dy20);
453 tz = _mm_mul_pd(fscal,dz20);
455 /* Update vectorial force */
456 fix2 = _mm_add_pd(fix2,tx);
457 fiy2 = _mm_add_pd(fiy2,ty);
458 fiz2 = _mm_add_pd(fiz2,tz);
460 fjx0 = _mm_add_pd(fjx0,tx);
461 fjy0 = _mm_add_pd(fjy0,ty);
462 fjz0 = _mm_add_pd(fjz0,tz);
464 /**************************
465 * CALCULATE INTERACTIONS *
466 **************************/
468 /* REACTION-FIELD ELECTROSTATICS */
469 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
470 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
472 /* Update potential sum for this i atom from the interaction with this j atom. */
473 velecsum = _mm_add_pd(velecsum,velec);
477 /* Calculate temporary vectorial force */
478 tx = _mm_mul_pd(fscal,dx21);
479 ty = _mm_mul_pd(fscal,dy21);
480 tz = _mm_mul_pd(fscal,dz21);
482 /* Update vectorial force */
483 fix2 = _mm_add_pd(fix2,tx);
484 fiy2 = _mm_add_pd(fiy2,ty);
485 fiz2 = _mm_add_pd(fiz2,tz);
487 fjx1 = _mm_add_pd(fjx1,tx);
488 fjy1 = _mm_add_pd(fjy1,ty);
489 fjz1 = _mm_add_pd(fjz1,tz);
491 /**************************
492 * CALCULATE INTERACTIONS *
493 **************************/
495 /* REACTION-FIELD ELECTROSTATICS */
496 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
497 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
499 /* Update potential sum for this i atom from the interaction with this j atom. */
500 velecsum = _mm_add_pd(velecsum,velec);
504 /* Calculate temporary vectorial force */
505 tx = _mm_mul_pd(fscal,dx22);
506 ty = _mm_mul_pd(fscal,dy22);
507 tz = _mm_mul_pd(fscal,dz22);
509 /* Update vectorial force */
510 fix2 = _mm_add_pd(fix2,tx);
511 fiy2 = _mm_add_pd(fiy2,ty);
512 fiz2 = _mm_add_pd(fiz2,tz);
514 fjx2 = _mm_add_pd(fjx2,tx);
515 fjy2 = _mm_add_pd(fjy2,ty);
516 fjz2 = _mm_add_pd(fjz2,tz);
518 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
520 /* Inner loop uses 300 flops */
527 j_coord_offsetA = DIM*jnrA;
529 /* load j atom coordinates */
530 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
531 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
533 /* Calculate displacement vector */
534 dx00 = _mm_sub_pd(ix0,jx0);
535 dy00 = _mm_sub_pd(iy0,jy0);
536 dz00 = _mm_sub_pd(iz0,jz0);
537 dx01 = _mm_sub_pd(ix0,jx1);
538 dy01 = _mm_sub_pd(iy0,jy1);
539 dz01 = _mm_sub_pd(iz0,jz1);
540 dx02 = _mm_sub_pd(ix0,jx2);
541 dy02 = _mm_sub_pd(iy0,jy2);
542 dz02 = _mm_sub_pd(iz0,jz2);
543 dx10 = _mm_sub_pd(ix1,jx0);
544 dy10 = _mm_sub_pd(iy1,jy0);
545 dz10 = _mm_sub_pd(iz1,jz0);
546 dx11 = _mm_sub_pd(ix1,jx1);
547 dy11 = _mm_sub_pd(iy1,jy1);
548 dz11 = _mm_sub_pd(iz1,jz1);
549 dx12 = _mm_sub_pd(ix1,jx2);
550 dy12 = _mm_sub_pd(iy1,jy2);
551 dz12 = _mm_sub_pd(iz1,jz2);
552 dx20 = _mm_sub_pd(ix2,jx0);
553 dy20 = _mm_sub_pd(iy2,jy0);
554 dz20 = _mm_sub_pd(iz2,jz0);
555 dx21 = _mm_sub_pd(ix2,jx1);
556 dy21 = _mm_sub_pd(iy2,jy1);
557 dz21 = _mm_sub_pd(iz2,jz1);
558 dx22 = _mm_sub_pd(ix2,jx2);
559 dy22 = _mm_sub_pd(iy2,jy2);
560 dz22 = _mm_sub_pd(iz2,jz2);
562 /* Calculate squared distance and things based on it */
563 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
564 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
565 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
566 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
567 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
568 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
569 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
570 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
571 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
573 rinv00 = gmx_mm_invsqrt_pd(rsq00);
574 rinv01 = gmx_mm_invsqrt_pd(rsq01);
575 rinv02 = gmx_mm_invsqrt_pd(rsq02);
576 rinv10 = gmx_mm_invsqrt_pd(rsq10);
577 rinv11 = gmx_mm_invsqrt_pd(rsq11);
578 rinv12 = gmx_mm_invsqrt_pd(rsq12);
579 rinv20 = gmx_mm_invsqrt_pd(rsq20);
580 rinv21 = gmx_mm_invsqrt_pd(rsq21);
581 rinv22 = gmx_mm_invsqrt_pd(rsq22);
583 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
584 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
585 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
586 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
587 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
588 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
589 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
590 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
591 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
593 fjx0 = _mm_setzero_pd();
594 fjy0 = _mm_setzero_pd();
595 fjz0 = _mm_setzero_pd();
596 fjx1 = _mm_setzero_pd();
597 fjy1 = _mm_setzero_pd();
598 fjz1 = _mm_setzero_pd();
599 fjx2 = _mm_setzero_pd();
600 fjy2 = _mm_setzero_pd();
601 fjz2 = _mm_setzero_pd();
603 /**************************
604 * CALCULATE INTERACTIONS *
605 **************************/
607 /* REACTION-FIELD ELECTROSTATICS */
608 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
609 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
611 /* LENNARD-JONES DISPERSION/REPULSION */
613 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
614 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
615 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
616 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
617 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
619 /* Update potential sum for this i atom from the interaction with this j atom. */
620 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
621 velecsum = _mm_add_pd(velecsum,velec);
622 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
623 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
625 fscal = _mm_add_pd(felec,fvdw);
627 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
629 /* Calculate temporary vectorial force */
630 tx = _mm_mul_pd(fscal,dx00);
631 ty = _mm_mul_pd(fscal,dy00);
632 tz = _mm_mul_pd(fscal,dz00);
634 /* Update vectorial force */
635 fix0 = _mm_add_pd(fix0,tx);
636 fiy0 = _mm_add_pd(fiy0,ty);
637 fiz0 = _mm_add_pd(fiz0,tz);
639 fjx0 = _mm_add_pd(fjx0,tx);
640 fjy0 = _mm_add_pd(fjy0,ty);
641 fjz0 = _mm_add_pd(fjz0,tz);
643 /**************************
644 * CALCULATE INTERACTIONS *
645 **************************/
647 /* REACTION-FIELD ELECTROSTATICS */
648 velec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_add_pd(rinv01,_mm_mul_pd(krf,rsq01)),crf));
649 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
651 /* Update potential sum for this i atom from the interaction with this j atom. */
652 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
653 velecsum = _mm_add_pd(velecsum,velec);
657 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
659 /* Calculate temporary vectorial force */
660 tx = _mm_mul_pd(fscal,dx01);
661 ty = _mm_mul_pd(fscal,dy01);
662 tz = _mm_mul_pd(fscal,dz01);
664 /* Update vectorial force */
665 fix0 = _mm_add_pd(fix0,tx);
666 fiy0 = _mm_add_pd(fiy0,ty);
667 fiz0 = _mm_add_pd(fiz0,tz);
669 fjx1 = _mm_add_pd(fjx1,tx);
670 fjy1 = _mm_add_pd(fjy1,ty);
671 fjz1 = _mm_add_pd(fjz1,tz);
673 /**************************
674 * CALCULATE INTERACTIONS *
675 **************************/
677 /* REACTION-FIELD ELECTROSTATICS */
678 velec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_add_pd(rinv02,_mm_mul_pd(krf,rsq02)),crf));
679 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
681 /* Update potential sum for this i atom from the interaction with this j atom. */
682 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
683 velecsum = _mm_add_pd(velecsum,velec);
687 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
689 /* Calculate temporary vectorial force */
690 tx = _mm_mul_pd(fscal,dx02);
691 ty = _mm_mul_pd(fscal,dy02);
692 tz = _mm_mul_pd(fscal,dz02);
694 /* Update vectorial force */
695 fix0 = _mm_add_pd(fix0,tx);
696 fiy0 = _mm_add_pd(fiy0,ty);
697 fiz0 = _mm_add_pd(fiz0,tz);
699 fjx2 = _mm_add_pd(fjx2,tx);
700 fjy2 = _mm_add_pd(fjy2,ty);
701 fjz2 = _mm_add_pd(fjz2,tz);
703 /**************************
704 * CALCULATE INTERACTIONS *
705 **************************/
707 /* REACTION-FIELD ELECTROSTATICS */
708 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
709 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
711 /* Update potential sum for this i atom from the interaction with this j atom. */
712 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
713 velecsum = _mm_add_pd(velecsum,velec);
717 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
719 /* Calculate temporary vectorial force */
720 tx = _mm_mul_pd(fscal,dx10);
721 ty = _mm_mul_pd(fscal,dy10);
722 tz = _mm_mul_pd(fscal,dz10);
724 /* Update vectorial force */
725 fix1 = _mm_add_pd(fix1,tx);
726 fiy1 = _mm_add_pd(fiy1,ty);
727 fiz1 = _mm_add_pd(fiz1,tz);
729 fjx0 = _mm_add_pd(fjx0,tx);
730 fjy0 = _mm_add_pd(fjy0,ty);
731 fjz0 = _mm_add_pd(fjz0,tz);
733 /**************************
734 * CALCULATE INTERACTIONS *
735 **************************/
737 /* REACTION-FIELD ELECTROSTATICS */
738 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
739 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
741 /* Update potential sum for this i atom from the interaction with this j atom. */
742 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
743 velecsum = _mm_add_pd(velecsum,velec);
747 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
749 /* Calculate temporary vectorial force */
750 tx = _mm_mul_pd(fscal,dx11);
751 ty = _mm_mul_pd(fscal,dy11);
752 tz = _mm_mul_pd(fscal,dz11);
754 /* Update vectorial force */
755 fix1 = _mm_add_pd(fix1,tx);
756 fiy1 = _mm_add_pd(fiy1,ty);
757 fiz1 = _mm_add_pd(fiz1,tz);
759 fjx1 = _mm_add_pd(fjx1,tx);
760 fjy1 = _mm_add_pd(fjy1,ty);
761 fjz1 = _mm_add_pd(fjz1,tz);
763 /**************************
764 * CALCULATE INTERACTIONS *
765 **************************/
767 /* REACTION-FIELD ELECTROSTATICS */
768 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
769 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
771 /* Update potential sum for this i atom from the interaction with this j atom. */
772 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
773 velecsum = _mm_add_pd(velecsum,velec);
777 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
779 /* Calculate temporary vectorial force */
780 tx = _mm_mul_pd(fscal,dx12);
781 ty = _mm_mul_pd(fscal,dy12);
782 tz = _mm_mul_pd(fscal,dz12);
784 /* Update vectorial force */
785 fix1 = _mm_add_pd(fix1,tx);
786 fiy1 = _mm_add_pd(fiy1,ty);
787 fiz1 = _mm_add_pd(fiz1,tz);
789 fjx2 = _mm_add_pd(fjx2,tx);
790 fjy2 = _mm_add_pd(fjy2,ty);
791 fjz2 = _mm_add_pd(fjz2,tz);
793 /**************************
794 * CALCULATE INTERACTIONS *
795 **************************/
797 /* REACTION-FIELD ELECTROSTATICS */
798 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
799 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
801 /* Update potential sum for this i atom from the interaction with this j atom. */
802 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
803 velecsum = _mm_add_pd(velecsum,velec);
807 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
809 /* Calculate temporary vectorial force */
810 tx = _mm_mul_pd(fscal,dx20);
811 ty = _mm_mul_pd(fscal,dy20);
812 tz = _mm_mul_pd(fscal,dz20);
814 /* Update vectorial force */
815 fix2 = _mm_add_pd(fix2,tx);
816 fiy2 = _mm_add_pd(fiy2,ty);
817 fiz2 = _mm_add_pd(fiz2,tz);
819 fjx0 = _mm_add_pd(fjx0,tx);
820 fjy0 = _mm_add_pd(fjy0,ty);
821 fjz0 = _mm_add_pd(fjz0,tz);
823 /**************************
824 * CALCULATE INTERACTIONS *
825 **************************/
827 /* REACTION-FIELD ELECTROSTATICS */
828 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
829 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
831 /* Update potential sum for this i atom from the interaction with this j atom. */
832 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
833 velecsum = _mm_add_pd(velecsum,velec);
837 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
839 /* Calculate temporary vectorial force */
840 tx = _mm_mul_pd(fscal,dx21);
841 ty = _mm_mul_pd(fscal,dy21);
842 tz = _mm_mul_pd(fscal,dz21);
844 /* Update vectorial force */
845 fix2 = _mm_add_pd(fix2,tx);
846 fiy2 = _mm_add_pd(fiy2,ty);
847 fiz2 = _mm_add_pd(fiz2,tz);
849 fjx1 = _mm_add_pd(fjx1,tx);
850 fjy1 = _mm_add_pd(fjy1,ty);
851 fjz1 = _mm_add_pd(fjz1,tz);
853 /**************************
854 * CALCULATE INTERACTIONS *
855 **************************/
857 /* REACTION-FIELD ELECTROSTATICS */
858 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
859 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
861 /* Update potential sum for this i atom from the interaction with this j atom. */
862 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
863 velecsum = _mm_add_pd(velecsum,velec);
867 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
869 /* Calculate temporary vectorial force */
870 tx = _mm_mul_pd(fscal,dx22);
871 ty = _mm_mul_pd(fscal,dy22);
872 tz = _mm_mul_pd(fscal,dz22);
874 /* Update vectorial force */
875 fix2 = _mm_add_pd(fix2,tx);
876 fiy2 = _mm_add_pd(fiy2,ty);
877 fiz2 = _mm_add_pd(fiz2,tz);
879 fjx2 = _mm_add_pd(fjx2,tx);
880 fjy2 = _mm_add_pd(fjy2,ty);
881 fjz2 = _mm_add_pd(fjz2,tz);
883 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
885 /* Inner loop uses 300 flops */
888 /* End of innermost loop */
890 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
891 f+i_coord_offset,fshift+i_shift_offset);
894 /* Update potential energies */
895 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
896 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
898 /* Increment number of inner iterations */
899 inneriter += j_index_end - j_index_start;
901 /* Outer loop uses 20 flops */
904 /* Increment number of outer iterations */
907 /* Update outer/inner flops */
909 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*300);
912 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomW3W3_F_sse4_1_double
913 * Electrostatics interaction: ReactionField
914 * VdW interaction: LennardJones
915 * Geometry: Water3-Water3
916 * Calculate force/pot: Force
919 nb_kernel_ElecRF_VdwLJ_GeomW3W3_F_sse4_1_double
920 (t_nblist * gmx_restrict nlist,
921 rvec * gmx_restrict xx,
922 rvec * gmx_restrict ff,
923 t_forcerec * gmx_restrict fr,
924 t_mdatoms * gmx_restrict mdatoms,
925 nb_kernel_data_t * gmx_restrict kernel_data,
926 t_nrnb * gmx_restrict nrnb)
928 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
929 * just 0 for non-waters.
930 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
931 * jnr indices corresponding to data put in the four positions in the SIMD register.
933 int i_shift_offset,i_coord_offset,outeriter,inneriter;
934 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
936 int j_coord_offsetA,j_coord_offsetB;
937 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
939 real *shiftvec,*fshift,*x,*f;
940 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
942 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
944 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
946 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
947 int vdwjidx0A,vdwjidx0B;
948 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
949 int vdwjidx1A,vdwjidx1B;
950 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
951 int vdwjidx2A,vdwjidx2B;
952 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
953 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
954 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
955 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
956 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
957 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
958 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
959 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
960 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
961 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
962 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
965 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
968 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
969 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
970 __m128d dummy_mask,cutoff_mask;
971 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
972 __m128d one = _mm_set1_pd(1.0);
973 __m128d two = _mm_set1_pd(2.0);
979 jindex = nlist->jindex;
981 shiftidx = nlist->shift;
983 shiftvec = fr->shift_vec[0];
984 fshift = fr->fshift[0];
985 facel = _mm_set1_pd(fr->epsfac);
986 charge = mdatoms->chargeA;
987 krf = _mm_set1_pd(fr->ic->k_rf);
988 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
989 crf = _mm_set1_pd(fr->ic->c_rf);
990 nvdwtype = fr->ntype;
992 vdwtype = mdatoms->typeA;
994 /* Setup water-specific parameters */
995 inr = nlist->iinr[0];
996 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
997 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
998 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
999 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1001 jq0 = _mm_set1_pd(charge[inr+0]);
1002 jq1 = _mm_set1_pd(charge[inr+1]);
1003 jq2 = _mm_set1_pd(charge[inr+2]);
1004 vdwjidx0A = 2*vdwtype[inr+0];
1005 qq00 = _mm_mul_pd(iq0,jq0);
1006 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1007 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1008 qq01 = _mm_mul_pd(iq0,jq1);
1009 qq02 = _mm_mul_pd(iq0,jq2);
1010 qq10 = _mm_mul_pd(iq1,jq0);
1011 qq11 = _mm_mul_pd(iq1,jq1);
1012 qq12 = _mm_mul_pd(iq1,jq2);
1013 qq20 = _mm_mul_pd(iq2,jq0);
1014 qq21 = _mm_mul_pd(iq2,jq1);
1015 qq22 = _mm_mul_pd(iq2,jq2);
1017 /* Avoid stupid compiler warnings */
1019 j_coord_offsetA = 0;
1020 j_coord_offsetB = 0;
1025 /* Start outer loop over neighborlists */
1026 for(iidx=0; iidx<nri; iidx++)
1028 /* Load shift vector for this list */
1029 i_shift_offset = DIM*shiftidx[iidx];
1031 /* Load limits for loop over neighbors */
1032 j_index_start = jindex[iidx];
1033 j_index_end = jindex[iidx+1];
1035 /* Get outer coordinate index */
1037 i_coord_offset = DIM*inr;
1039 /* Load i particle coords and add shift vector */
1040 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1041 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1043 fix0 = _mm_setzero_pd();
1044 fiy0 = _mm_setzero_pd();
1045 fiz0 = _mm_setzero_pd();
1046 fix1 = _mm_setzero_pd();
1047 fiy1 = _mm_setzero_pd();
1048 fiz1 = _mm_setzero_pd();
1049 fix2 = _mm_setzero_pd();
1050 fiy2 = _mm_setzero_pd();
1051 fiz2 = _mm_setzero_pd();
1053 /* Start inner kernel loop */
1054 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1057 /* Get j neighbor index, and coordinate index */
1059 jnrB = jjnr[jidx+1];
1060 j_coord_offsetA = DIM*jnrA;
1061 j_coord_offsetB = DIM*jnrB;
1063 /* load j atom coordinates */
1064 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1065 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1067 /* Calculate displacement vector */
1068 dx00 = _mm_sub_pd(ix0,jx0);
1069 dy00 = _mm_sub_pd(iy0,jy0);
1070 dz00 = _mm_sub_pd(iz0,jz0);
1071 dx01 = _mm_sub_pd(ix0,jx1);
1072 dy01 = _mm_sub_pd(iy0,jy1);
1073 dz01 = _mm_sub_pd(iz0,jz1);
1074 dx02 = _mm_sub_pd(ix0,jx2);
1075 dy02 = _mm_sub_pd(iy0,jy2);
1076 dz02 = _mm_sub_pd(iz0,jz2);
1077 dx10 = _mm_sub_pd(ix1,jx0);
1078 dy10 = _mm_sub_pd(iy1,jy0);
1079 dz10 = _mm_sub_pd(iz1,jz0);
1080 dx11 = _mm_sub_pd(ix1,jx1);
1081 dy11 = _mm_sub_pd(iy1,jy1);
1082 dz11 = _mm_sub_pd(iz1,jz1);
1083 dx12 = _mm_sub_pd(ix1,jx2);
1084 dy12 = _mm_sub_pd(iy1,jy2);
1085 dz12 = _mm_sub_pd(iz1,jz2);
1086 dx20 = _mm_sub_pd(ix2,jx0);
1087 dy20 = _mm_sub_pd(iy2,jy0);
1088 dz20 = _mm_sub_pd(iz2,jz0);
1089 dx21 = _mm_sub_pd(ix2,jx1);
1090 dy21 = _mm_sub_pd(iy2,jy1);
1091 dz21 = _mm_sub_pd(iz2,jz1);
1092 dx22 = _mm_sub_pd(ix2,jx2);
1093 dy22 = _mm_sub_pd(iy2,jy2);
1094 dz22 = _mm_sub_pd(iz2,jz2);
1096 /* Calculate squared distance and things based on it */
1097 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1098 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1099 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1100 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1101 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1102 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1103 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1104 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1105 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1107 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1108 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1109 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1110 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1111 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1112 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1113 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1114 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1115 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1117 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1118 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1119 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1120 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1121 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1122 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1123 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1124 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1125 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1127 fjx0 = _mm_setzero_pd();
1128 fjy0 = _mm_setzero_pd();
1129 fjz0 = _mm_setzero_pd();
1130 fjx1 = _mm_setzero_pd();
1131 fjy1 = _mm_setzero_pd();
1132 fjz1 = _mm_setzero_pd();
1133 fjx2 = _mm_setzero_pd();
1134 fjy2 = _mm_setzero_pd();
1135 fjz2 = _mm_setzero_pd();
1137 /**************************
1138 * CALCULATE INTERACTIONS *
1139 **************************/
1141 /* REACTION-FIELD ELECTROSTATICS */
1142 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
1144 /* LENNARD-JONES DISPERSION/REPULSION */
1146 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1147 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1149 fscal = _mm_add_pd(felec,fvdw);
1151 /* Calculate temporary vectorial force */
1152 tx = _mm_mul_pd(fscal,dx00);
1153 ty = _mm_mul_pd(fscal,dy00);
1154 tz = _mm_mul_pd(fscal,dz00);
1156 /* Update vectorial force */
1157 fix0 = _mm_add_pd(fix0,tx);
1158 fiy0 = _mm_add_pd(fiy0,ty);
1159 fiz0 = _mm_add_pd(fiz0,tz);
1161 fjx0 = _mm_add_pd(fjx0,tx);
1162 fjy0 = _mm_add_pd(fjy0,ty);
1163 fjz0 = _mm_add_pd(fjz0,tz);
1165 /**************************
1166 * CALCULATE INTERACTIONS *
1167 **************************/
1169 /* REACTION-FIELD ELECTROSTATICS */
1170 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
1174 /* Calculate temporary vectorial force */
1175 tx = _mm_mul_pd(fscal,dx01);
1176 ty = _mm_mul_pd(fscal,dy01);
1177 tz = _mm_mul_pd(fscal,dz01);
1179 /* Update vectorial force */
1180 fix0 = _mm_add_pd(fix0,tx);
1181 fiy0 = _mm_add_pd(fiy0,ty);
1182 fiz0 = _mm_add_pd(fiz0,tz);
1184 fjx1 = _mm_add_pd(fjx1,tx);
1185 fjy1 = _mm_add_pd(fjy1,ty);
1186 fjz1 = _mm_add_pd(fjz1,tz);
1188 /**************************
1189 * CALCULATE INTERACTIONS *
1190 **************************/
1192 /* REACTION-FIELD ELECTROSTATICS */
1193 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
1197 /* Calculate temporary vectorial force */
1198 tx = _mm_mul_pd(fscal,dx02);
1199 ty = _mm_mul_pd(fscal,dy02);
1200 tz = _mm_mul_pd(fscal,dz02);
1202 /* Update vectorial force */
1203 fix0 = _mm_add_pd(fix0,tx);
1204 fiy0 = _mm_add_pd(fiy0,ty);
1205 fiz0 = _mm_add_pd(fiz0,tz);
1207 fjx2 = _mm_add_pd(fjx2,tx);
1208 fjy2 = _mm_add_pd(fjy2,ty);
1209 fjz2 = _mm_add_pd(fjz2,tz);
1211 /**************************
1212 * CALCULATE INTERACTIONS *
1213 **************************/
1215 /* REACTION-FIELD ELECTROSTATICS */
1216 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1220 /* Calculate temporary vectorial force */
1221 tx = _mm_mul_pd(fscal,dx10);
1222 ty = _mm_mul_pd(fscal,dy10);
1223 tz = _mm_mul_pd(fscal,dz10);
1225 /* Update vectorial force */
1226 fix1 = _mm_add_pd(fix1,tx);
1227 fiy1 = _mm_add_pd(fiy1,ty);
1228 fiz1 = _mm_add_pd(fiz1,tz);
1230 fjx0 = _mm_add_pd(fjx0,tx);
1231 fjy0 = _mm_add_pd(fjy0,ty);
1232 fjz0 = _mm_add_pd(fjz0,tz);
1234 /**************************
1235 * CALCULATE INTERACTIONS *
1236 **************************/
1238 /* REACTION-FIELD ELECTROSTATICS */
1239 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1243 /* Calculate temporary vectorial force */
1244 tx = _mm_mul_pd(fscal,dx11);
1245 ty = _mm_mul_pd(fscal,dy11);
1246 tz = _mm_mul_pd(fscal,dz11);
1248 /* Update vectorial force */
1249 fix1 = _mm_add_pd(fix1,tx);
1250 fiy1 = _mm_add_pd(fiy1,ty);
1251 fiz1 = _mm_add_pd(fiz1,tz);
1253 fjx1 = _mm_add_pd(fjx1,tx);
1254 fjy1 = _mm_add_pd(fjy1,ty);
1255 fjz1 = _mm_add_pd(fjz1,tz);
1257 /**************************
1258 * CALCULATE INTERACTIONS *
1259 **************************/
1261 /* REACTION-FIELD ELECTROSTATICS */
1262 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1266 /* Calculate temporary vectorial force */
1267 tx = _mm_mul_pd(fscal,dx12);
1268 ty = _mm_mul_pd(fscal,dy12);
1269 tz = _mm_mul_pd(fscal,dz12);
1271 /* Update vectorial force */
1272 fix1 = _mm_add_pd(fix1,tx);
1273 fiy1 = _mm_add_pd(fiy1,ty);
1274 fiz1 = _mm_add_pd(fiz1,tz);
1276 fjx2 = _mm_add_pd(fjx2,tx);
1277 fjy2 = _mm_add_pd(fjy2,ty);
1278 fjz2 = _mm_add_pd(fjz2,tz);
1280 /**************************
1281 * CALCULATE INTERACTIONS *
1282 **************************/
1284 /* REACTION-FIELD ELECTROSTATICS */
1285 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1289 /* Calculate temporary vectorial force */
1290 tx = _mm_mul_pd(fscal,dx20);
1291 ty = _mm_mul_pd(fscal,dy20);
1292 tz = _mm_mul_pd(fscal,dz20);
1294 /* Update vectorial force */
1295 fix2 = _mm_add_pd(fix2,tx);
1296 fiy2 = _mm_add_pd(fiy2,ty);
1297 fiz2 = _mm_add_pd(fiz2,tz);
1299 fjx0 = _mm_add_pd(fjx0,tx);
1300 fjy0 = _mm_add_pd(fjy0,ty);
1301 fjz0 = _mm_add_pd(fjz0,tz);
1303 /**************************
1304 * CALCULATE INTERACTIONS *
1305 **************************/
1307 /* REACTION-FIELD ELECTROSTATICS */
1308 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1312 /* Calculate temporary vectorial force */
1313 tx = _mm_mul_pd(fscal,dx21);
1314 ty = _mm_mul_pd(fscal,dy21);
1315 tz = _mm_mul_pd(fscal,dz21);
1317 /* Update vectorial force */
1318 fix2 = _mm_add_pd(fix2,tx);
1319 fiy2 = _mm_add_pd(fiy2,ty);
1320 fiz2 = _mm_add_pd(fiz2,tz);
1322 fjx1 = _mm_add_pd(fjx1,tx);
1323 fjy1 = _mm_add_pd(fjy1,ty);
1324 fjz1 = _mm_add_pd(fjz1,tz);
1326 /**************************
1327 * CALCULATE INTERACTIONS *
1328 **************************/
1330 /* REACTION-FIELD ELECTROSTATICS */
1331 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1335 /* Calculate temporary vectorial force */
1336 tx = _mm_mul_pd(fscal,dx22);
1337 ty = _mm_mul_pd(fscal,dy22);
1338 tz = _mm_mul_pd(fscal,dz22);
1340 /* Update vectorial force */
1341 fix2 = _mm_add_pd(fix2,tx);
1342 fiy2 = _mm_add_pd(fiy2,ty);
1343 fiz2 = _mm_add_pd(fiz2,tz);
1345 fjx2 = _mm_add_pd(fjx2,tx);
1346 fjy2 = _mm_add_pd(fjy2,ty);
1347 fjz2 = _mm_add_pd(fjz2,tz);
1349 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1351 /* Inner loop uses 250 flops */
1354 if(jidx<j_index_end)
1358 j_coord_offsetA = DIM*jnrA;
1360 /* load j atom coordinates */
1361 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1362 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1364 /* Calculate displacement vector */
1365 dx00 = _mm_sub_pd(ix0,jx0);
1366 dy00 = _mm_sub_pd(iy0,jy0);
1367 dz00 = _mm_sub_pd(iz0,jz0);
1368 dx01 = _mm_sub_pd(ix0,jx1);
1369 dy01 = _mm_sub_pd(iy0,jy1);
1370 dz01 = _mm_sub_pd(iz0,jz1);
1371 dx02 = _mm_sub_pd(ix0,jx2);
1372 dy02 = _mm_sub_pd(iy0,jy2);
1373 dz02 = _mm_sub_pd(iz0,jz2);
1374 dx10 = _mm_sub_pd(ix1,jx0);
1375 dy10 = _mm_sub_pd(iy1,jy0);
1376 dz10 = _mm_sub_pd(iz1,jz0);
1377 dx11 = _mm_sub_pd(ix1,jx1);
1378 dy11 = _mm_sub_pd(iy1,jy1);
1379 dz11 = _mm_sub_pd(iz1,jz1);
1380 dx12 = _mm_sub_pd(ix1,jx2);
1381 dy12 = _mm_sub_pd(iy1,jy2);
1382 dz12 = _mm_sub_pd(iz1,jz2);
1383 dx20 = _mm_sub_pd(ix2,jx0);
1384 dy20 = _mm_sub_pd(iy2,jy0);
1385 dz20 = _mm_sub_pd(iz2,jz0);
1386 dx21 = _mm_sub_pd(ix2,jx1);
1387 dy21 = _mm_sub_pd(iy2,jy1);
1388 dz21 = _mm_sub_pd(iz2,jz1);
1389 dx22 = _mm_sub_pd(ix2,jx2);
1390 dy22 = _mm_sub_pd(iy2,jy2);
1391 dz22 = _mm_sub_pd(iz2,jz2);
1393 /* Calculate squared distance and things based on it */
1394 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1395 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1396 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1397 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1398 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1399 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1400 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1401 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1402 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1404 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1405 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1406 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1407 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1408 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1409 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1410 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1411 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1412 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1414 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1415 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1416 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1417 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1418 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1419 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1420 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1421 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1422 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1424 fjx0 = _mm_setzero_pd();
1425 fjy0 = _mm_setzero_pd();
1426 fjz0 = _mm_setzero_pd();
1427 fjx1 = _mm_setzero_pd();
1428 fjy1 = _mm_setzero_pd();
1429 fjz1 = _mm_setzero_pd();
1430 fjx2 = _mm_setzero_pd();
1431 fjy2 = _mm_setzero_pd();
1432 fjz2 = _mm_setzero_pd();
1434 /**************************
1435 * CALCULATE INTERACTIONS *
1436 **************************/
1438 /* REACTION-FIELD ELECTROSTATICS */
1439 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
1441 /* LENNARD-JONES DISPERSION/REPULSION */
1443 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1444 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1446 fscal = _mm_add_pd(felec,fvdw);
1448 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1450 /* Calculate temporary vectorial force */
1451 tx = _mm_mul_pd(fscal,dx00);
1452 ty = _mm_mul_pd(fscal,dy00);
1453 tz = _mm_mul_pd(fscal,dz00);
1455 /* Update vectorial force */
1456 fix0 = _mm_add_pd(fix0,tx);
1457 fiy0 = _mm_add_pd(fiy0,ty);
1458 fiz0 = _mm_add_pd(fiz0,tz);
1460 fjx0 = _mm_add_pd(fjx0,tx);
1461 fjy0 = _mm_add_pd(fjy0,ty);
1462 fjz0 = _mm_add_pd(fjz0,tz);
1464 /**************************
1465 * CALCULATE INTERACTIONS *
1466 **************************/
1468 /* REACTION-FIELD ELECTROSTATICS */
1469 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
1473 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1475 /* Calculate temporary vectorial force */
1476 tx = _mm_mul_pd(fscal,dx01);
1477 ty = _mm_mul_pd(fscal,dy01);
1478 tz = _mm_mul_pd(fscal,dz01);
1480 /* Update vectorial force */
1481 fix0 = _mm_add_pd(fix0,tx);
1482 fiy0 = _mm_add_pd(fiy0,ty);
1483 fiz0 = _mm_add_pd(fiz0,tz);
1485 fjx1 = _mm_add_pd(fjx1,tx);
1486 fjy1 = _mm_add_pd(fjy1,ty);
1487 fjz1 = _mm_add_pd(fjz1,tz);
1489 /**************************
1490 * CALCULATE INTERACTIONS *
1491 **************************/
1493 /* REACTION-FIELD ELECTROSTATICS */
1494 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
1498 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1500 /* Calculate temporary vectorial force */
1501 tx = _mm_mul_pd(fscal,dx02);
1502 ty = _mm_mul_pd(fscal,dy02);
1503 tz = _mm_mul_pd(fscal,dz02);
1505 /* Update vectorial force */
1506 fix0 = _mm_add_pd(fix0,tx);
1507 fiy0 = _mm_add_pd(fiy0,ty);
1508 fiz0 = _mm_add_pd(fiz0,tz);
1510 fjx2 = _mm_add_pd(fjx2,tx);
1511 fjy2 = _mm_add_pd(fjy2,ty);
1512 fjz2 = _mm_add_pd(fjz2,tz);
1514 /**************************
1515 * CALCULATE INTERACTIONS *
1516 **************************/
1518 /* REACTION-FIELD ELECTROSTATICS */
1519 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1523 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1525 /* Calculate temporary vectorial force */
1526 tx = _mm_mul_pd(fscal,dx10);
1527 ty = _mm_mul_pd(fscal,dy10);
1528 tz = _mm_mul_pd(fscal,dz10);
1530 /* Update vectorial force */
1531 fix1 = _mm_add_pd(fix1,tx);
1532 fiy1 = _mm_add_pd(fiy1,ty);
1533 fiz1 = _mm_add_pd(fiz1,tz);
1535 fjx0 = _mm_add_pd(fjx0,tx);
1536 fjy0 = _mm_add_pd(fjy0,ty);
1537 fjz0 = _mm_add_pd(fjz0,tz);
1539 /**************************
1540 * CALCULATE INTERACTIONS *
1541 **************************/
1543 /* REACTION-FIELD ELECTROSTATICS */
1544 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1548 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1550 /* Calculate temporary vectorial force */
1551 tx = _mm_mul_pd(fscal,dx11);
1552 ty = _mm_mul_pd(fscal,dy11);
1553 tz = _mm_mul_pd(fscal,dz11);
1555 /* Update vectorial force */
1556 fix1 = _mm_add_pd(fix1,tx);
1557 fiy1 = _mm_add_pd(fiy1,ty);
1558 fiz1 = _mm_add_pd(fiz1,tz);
1560 fjx1 = _mm_add_pd(fjx1,tx);
1561 fjy1 = _mm_add_pd(fjy1,ty);
1562 fjz1 = _mm_add_pd(fjz1,tz);
1564 /**************************
1565 * CALCULATE INTERACTIONS *
1566 **************************/
1568 /* REACTION-FIELD ELECTROSTATICS */
1569 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1573 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1575 /* Calculate temporary vectorial force */
1576 tx = _mm_mul_pd(fscal,dx12);
1577 ty = _mm_mul_pd(fscal,dy12);
1578 tz = _mm_mul_pd(fscal,dz12);
1580 /* Update vectorial force */
1581 fix1 = _mm_add_pd(fix1,tx);
1582 fiy1 = _mm_add_pd(fiy1,ty);
1583 fiz1 = _mm_add_pd(fiz1,tz);
1585 fjx2 = _mm_add_pd(fjx2,tx);
1586 fjy2 = _mm_add_pd(fjy2,ty);
1587 fjz2 = _mm_add_pd(fjz2,tz);
1589 /**************************
1590 * CALCULATE INTERACTIONS *
1591 **************************/
1593 /* REACTION-FIELD ELECTROSTATICS */
1594 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1598 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1600 /* Calculate temporary vectorial force */
1601 tx = _mm_mul_pd(fscal,dx20);
1602 ty = _mm_mul_pd(fscal,dy20);
1603 tz = _mm_mul_pd(fscal,dz20);
1605 /* Update vectorial force */
1606 fix2 = _mm_add_pd(fix2,tx);
1607 fiy2 = _mm_add_pd(fiy2,ty);
1608 fiz2 = _mm_add_pd(fiz2,tz);
1610 fjx0 = _mm_add_pd(fjx0,tx);
1611 fjy0 = _mm_add_pd(fjy0,ty);
1612 fjz0 = _mm_add_pd(fjz0,tz);
1614 /**************************
1615 * CALCULATE INTERACTIONS *
1616 **************************/
1618 /* REACTION-FIELD ELECTROSTATICS */
1619 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1623 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1625 /* Calculate temporary vectorial force */
1626 tx = _mm_mul_pd(fscal,dx21);
1627 ty = _mm_mul_pd(fscal,dy21);
1628 tz = _mm_mul_pd(fscal,dz21);
1630 /* Update vectorial force */
1631 fix2 = _mm_add_pd(fix2,tx);
1632 fiy2 = _mm_add_pd(fiy2,ty);
1633 fiz2 = _mm_add_pd(fiz2,tz);
1635 fjx1 = _mm_add_pd(fjx1,tx);
1636 fjy1 = _mm_add_pd(fjy1,ty);
1637 fjz1 = _mm_add_pd(fjz1,tz);
1639 /**************************
1640 * CALCULATE INTERACTIONS *
1641 **************************/
1643 /* REACTION-FIELD ELECTROSTATICS */
1644 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1648 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1650 /* Calculate temporary vectorial force */
1651 tx = _mm_mul_pd(fscal,dx22);
1652 ty = _mm_mul_pd(fscal,dy22);
1653 tz = _mm_mul_pd(fscal,dz22);
1655 /* Update vectorial force */
1656 fix2 = _mm_add_pd(fix2,tx);
1657 fiy2 = _mm_add_pd(fiy2,ty);
1658 fiz2 = _mm_add_pd(fiz2,tz);
1660 fjx2 = _mm_add_pd(fjx2,tx);
1661 fjy2 = _mm_add_pd(fjy2,ty);
1662 fjz2 = _mm_add_pd(fjz2,tz);
1664 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1666 /* Inner loop uses 250 flops */
1669 /* End of innermost loop */
1671 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1672 f+i_coord_offset,fshift+i_shift_offset);
1674 /* Increment number of inner iterations */
1675 inneriter += j_index_end - j_index_start;
1677 /* Outer loop uses 18 flops */
1680 /* Increment number of outer iterations */
1683 /* Update outer/inner flops */
1685 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*250);