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_VdwNone_GeomW3W3_VF_sse4_1_double
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: None
40 * Geometry: Water3-Water3
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRF_VdwNone_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;
89 __m128d dummy_mask,cutoff_mask;
90 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
91 __m128d one = _mm_set1_pd(1.0);
92 __m128d two = _mm_set1_pd(2.0);
98 jindex = nlist->jindex;
100 shiftidx = nlist->shift;
102 shiftvec = fr->shift_vec[0];
103 fshift = fr->fshift[0];
104 facel = _mm_set1_pd(fr->epsfac);
105 charge = mdatoms->chargeA;
106 krf = _mm_set1_pd(fr->ic->k_rf);
107 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
108 crf = _mm_set1_pd(fr->ic->c_rf);
110 /* Setup water-specific parameters */
111 inr = nlist->iinr[0];
112 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
113 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
114 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
116 jq0 = _mm_set1_pd(charge[inr+0]);
117 jq1 = _mm_set1_pd(charge[inr+1]);
118 jq2 = _mm_set1_pd(charge[inr+2]);
119 qq00 = _mm_mul_pd(iq0,jq0);
120 qq01 = _mm_mul_pd(iq0,jq1);
121 qq02 = _mm_mul_pd(iq0,jq2);
122 qq10 = _mm_mul_pd(iq1,jq0);
123 qq11 = _mm_mul_pd(iq1,jq1);
124 qq12 = _mm_mul_pd(iq1,jq2);
125 qq20 = _mm_mul_pd(iq2,jq0);
126 qq21 = _mm_mul_pd(iq2,jq1);
127 qq22 = _mm_mul_pd(iq2,jq2);
129 /* Avoid stupid compiler warnings */
137 /* Start outer loop over neighborlists */
138 for(iidx=0; iidx<nri; iidx++)
140 /* Load shift vector for this list */
141 i_shift_offset = DIM*shiftidx[iidx];
143 /* Load limits for loop over neighbors */
144 j_index_start = jindex[iidx];
145 j_index_end = jindex[iidx+1];
147 /* Get outer coordinate index */
149 i_coord_offset = DIM*inr;
151 /* Load i particle coords and add shift vector */
152 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
153 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
155 fix0 = _mm_setzero_pd();
156 fiy0 = _mm_setzero_pd();
157 fiz0 = _mm_setzero_pd();
158 fix1 = _mm_setzero_pd();
159 fiy1 = _mm_setzero_pd();
160 fiz1 = _mm_setzero_pd();
161 fix2 = _mm_setzero_pd();
162 fiy2 = _mm_setzero_pd();
163 fiz2 = _mm_setzero_pd();
165 /* Reset potential sums */
166 velecsum = _mm_setzero_pd();
168 /* Start inner kernel loop */
169 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
172 /* Get j neighbor index, and coordinate index */
175 j_coord_offsetA = DIM*jnrA;
176 j_coord_offsetB = DIM*jnrB;
178 /* load j atom coordinates */
179 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
180 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
182 /* Calculate displacement vector */
183 dx00 = _mm_sub_pd(ix0,jx0);
184 dy00 = _mm_sub_pd(iy0,jy0);
185 dz00 = _mm_sub_pd(iz0,jz0);
186 dx01 = _mm_sub_pd(ix0,jx1);
187 dy01 = _mm_sub_pd(iy0,jy1);
188 dz01 = _mm_sub_pd(iz0,jz1);
189 dx02 = _mm_sub_pd(ix0,jx2);
190 dy02 = _mm_sub_pd(iy0,jy2);
191 dz02 = _mm_sub_pd(iz0,jz2);
192 dx10 = _mm_sub_pd(ix1,jx0);
193 dy10 = _mm_sub_pd(iy1,jy0);
194 dz10 = _mm_sub_pd(iz1,jz0);
195 dx11 = _mm_sub_pd(ix1,jx1);
196 dy11 = _mm_sub_pd(iy1,jy1);
197 dz11 = _mm_sub_pd(iz1,jz1);
198 dx12 = _mm_sub_pd(ix1,jx2);
199 dy12 = _mm_sub_pd(iy1,jy2);
200 dz12 = _mm_sub_pd(iz1,jz2);
201 dx20 = _mm_sub_pd(ix2,jx0);
202 dy20 = _mm_sub_pd(iy2,jy0);
203 dz20 = _mm_sub_pd(iz2,jz0);
204 dx21 = _mm_sub_pd(ix2,jx1);
205 dy21 = _mm_sub_pd(iy2,jy1);
206 dz21 = _mm_sub_pd(iz2,jz1);
207 dx22 = _mm_sub_pd(ix2,jx2);
208 dy22 = _mm_sub_pd(iy2,jy2);
209 dz22 = _mm_sub_pd(iz2,jz2);
211 /* Calculate squared distance and things based on it */
212 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
213 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
214 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
215 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
216 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
217 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
218 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
219 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
220 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
222 rinv00 = gmx_mm_invsqrt_pd(rsq00);
223 rinv01 = gmx_mm_invsqrt_pd(rsq01);
224 rinv02 = gmx_mm_invsqrt_pd(rsq02);
225 rinv10 = gmx_mm_invsqrt_pd(rsq10);
226 rinv11 = gmx_mm_invsqrt_pd(rsq11);
227 rinv12 = gmx_mm_invsqrt_pd(rsq12);
228 rinv20 = gmx_mm_invsqrt_pd(rsq20);
229 rinv21 = gmx_mm_invsqrt_pd(rsq21);
230 rinv22 = gmx_mm_invsqrt_pd(rsq22);
232 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
233 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
234 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
235 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
236 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
237 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
238 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
239 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
240 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
242 fjx0 = _mm_setzero_pd();
243 fjy0 = _mm_setzero_pd();
244 fjz0 = _mm_setzero_pd();
245 fjx1 = _mm_setzero_pd();
246 fjy1 = _mm_setzero_pd();
247 fjz1 = _mm_setzero_pd();
248 fjx2 = _mm_setzero_pd();
249 fjy2 = _mm_setzero_pd();
250 fjz2 = _mm_setzero_pd();
252 /**************************
253 * CALCULATE INTERACTIONS *
254 **************************/
256 /* REACTION-FIELD ELECTROSTATICS */
257 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
258 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
260 /* Update potential sum for this i atom from the interaction with this j atom. */
261 velecsum = _mm_add_pd(velecsum,velec);
265 /* Calculate temporary vectorial force */
266 tx = _mm_mul_pd(fscal,dx00);
267 ty = _mm_mul_pd(fscal,dy00);
268 tz = _mm_mul_pd(fscal,dz00);
270 /* Update vectorial force */
271 fix0 = _mm_add_pd(fix0,tx);
272 fiy0 = _mm_add_pd(fiy0,ty);
273 fiz0 = _mm_add_pd(fiz0,tz);
275 fjx0 = _mm_add_pd(fjx0,tx);
276 fjy0 = _mm_add_pd(fjy0,ty);
277 fjz0 = _mm_add_pd(fjz0,tz);
279 /**************************
280 * CALCULATE INTERACTIONS *
281 **************************/
283 /* REACTION-FIELD ELECTROSTATICS */
284 velec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_add_pd(rinv01,_mm_mul_pd(krf,rsq01)),crf));
285 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
287 /* Update potential sum for this i atom from the interaction with this j atom. */
288 velecsum = _mm_add_pd(velecsum,velec);
292 /* Calculate temporary vectorial force */
293 tx = _mm_mul_pd(fscal,dx01);
294 ty = _mm_mul_pd(fscal,dy01);
295 tz = _mm_mul_pd(fscal,dz01);
297 /* Update vectorial force */
298 fix0 = _mm_add_pd(fix0,tx);
299 fiy0 = _mm_add_pd(fiy0,ty);
300 fiz0 = _mm_add_pd(fiz0,tz);
302 fjx1 = _mm_add_pd(fjx1,tx);
303 fjy1 = _mm_add_pd(fjy1,ty);
304 fjz1 = _mm_add_pd(fjz1,tz);
306 /**************************
307 * CALCULATE INTERACTIONS *
308 **************************/
310 /* REACTION-FIELD ELECTROSTATICS */
311 velec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_add_pd(rinv02,_mm_mul_pd(krf,rsq02)),crf));
312 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
314 /* Update potential sum for this i atom from the interaction with this j atom. */
315 velecsum = _mm_add_pd(velecsum,velec);
319 /* Calculate temporary vectorial force */
320 tx = _mm_mul_pd(fscal,dx02);
321 ty = _mm_mul_pd(fscal,dy02);
322 tz = _mm_mul_pd(fscal,dz02);
324 /* Update vectorial force */
325 fix0 = _mm_add_pd(fix0,tx);
326 fiy0 = _mm_add_pd(fiy0,ty);
327 fiz0 = _mm_add_pd(fiz0,tz);
329 fjx2 = _mm_add_pd(fjx2,tx);
330 fjy2 = _mm_add_pd(fjy2,ty);
331 fjz2 = _mm_add_pd(fjz2,tz);
333 /**************************
334 * CALCULATE INTERACTIONS *
335 **************************/
337 /* REACTION-FIELD ELECTROSTATICS */
338 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
339 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
341 /* Update potential sum for this i atom from the interaction with this j atom. */
342 velecsum = _mm_add_pd(velecsum,velec);
346 /* Calculate temporary vectorial force */
347 tx = _mm_mul_pd(fscal,dx10);
348 ty = _mm_mul_pd(fscal,dy10);
349 tz = _mm_mul_pd(fscal,dz10);
351 /* Update vectorial force */
352 fix1 = _mm_add_pd(fix1,tx);
353 fiy1 = _mm_add_pd(fiy1,ty);
354 fiz1 = _mm_add_pd(fiz1,tz);
356 fjx0 = _mm_add_pd(fjx0,tx);
357 fjy0 = _mm_add_pd(fjy0,ty);
358 fjz0 = _mm_add_pd(fjz0,tz);
360 /**************************
361 * CALCULATE INTERACTIONS *
362 **************************/
364 /* REACTION-FIELD ELECTROSTATICS */
365 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
366 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
368 /* Update potential sum for this i atom from the interaction with this j atom. */
369 velecsum = _mm_add_pd(velecsum,velec);
373 /* Calculate temporary vectorial force */
374 tx = _mm_mul_pd(fscal,dx11);
375 ty = _mm_mul_pd(fscal,dy11);
376 tz = _mm_mul_pd(fscal,dz11);
378 /* Update vectorial force */
379 fix1 = _mm_add_pd(fix1,tx);
380 fiy1 = _mm_add_pd(fiy1,ty);
381 fiz1 = _mm_add_pd(fiz1,tz);
383 fjx1 = _mm_add_pd(fjx1,tx);
384 fjy1 = _mm_add_pd(fjy1,ty);
385 fjz1 = _mm_add_pd(fjz1,tz);
387 /**************************
388 * CALCULATE INTERACTIONS *
389 **************************/
391 /* REACTION-FIELD ELECTROSTATICS */
392 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
393 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
395 /* Update potential sum for this i atom from the interaction with this j atom. */
396 velecsum = _mm_add_pd(velecsum,velec);
400 /* Calculate temporary vectorial force */
401 tx = _mm_mul_pd(fscal,dx12);
402 ty = _mm_mul_pd(fscal,dy12);
403 tz = _mm_mul_pd(fscal,dz12);
405 /* Update vectorial force */
406 fix1 = _mm_add_pd(fix1,tx);
407 fiy1 = _mm_add_pd(fiy1,ty);
408 fiz1 = _mm_add_pd(fiz1,tz);
410 fjx2 = _mm_add_pd(fjx2,tx);
411 fjy2 = _mm_add_pd(fjy2,ty);
412 fjz2 = _mm_add_pd(fjz2,tz);
414 /**************************
415 * CALCULATE INTERACTIONS *
416 **************************/
418 /* REACTION-FIELD ELECTROSTATICS */
419 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
420 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
422 /* Update potential sum for this i atom from the interaction with this j atom. */
423 velecsum = _mm_add_pd(velecsum,velec);
427 /* Calculate temporary vectorial force */
428 tx = _mm_mul_pd(fscal,dx20);
429 ty = _mm_mul_pd(fscal,dy20);
430 tz = _mm_mul_pd(fscal,dz20);
432 /* Update vectorial force */
433 fix2 = _mm_add_pd(fix2,tx);
434 fiy2 = _mm_add_pd(fiy2,ty);
435 fiz2 = _mm_add_pd(fiz2,tz);
437 fjx0 = _mm_add_pd(fjx0,tx);
438 fjy0 = _mm_add_pd(fjy0,ty);
439 fjz0 = _mm_add_pd(fjz0,tz);
441 /**************************
442 * CALCULATE INTERACTIONS *
443 **************************/
445 /* REACTION-FIELD ELECTROSTATICS */
446 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
447 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
449 /* Update potential sum for this i atom from the interaction with this j atom. */
450 velecsum = _mm_add_pd(velecsum,velec);
454 /* Calculate temporary vectorial force */
455 tx = _mm_mul_pd(fscal,dx21);
456 ty = _mm_mul_pd(fscal,dy21);
457 tz = _mm_mul_pd(fscal,dz21);
459 /* Update vectorial force */
460 fix2 = _mm_add_pd(fix2,tx);
461 fiy2 = _mm_add_pd(fiy2,ty);
462 fiz2 = _mm_add_pd(fiz2,tz);
464 fjx1 = _mm_add_pd(fjx1,tx);
465 fjy1 = _mm_add_pd(fjy1,ty);
466 fjz1 = _mm_add_pd(fjz1,tz);
468 /**************************
469 * CALCULATE INTERACTIONS *
470 **************************/
472 /* REACTION-FIELD ELECTROSTATICS */
473 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
474 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
476 /* Update potential sum for this i atom from the interaction with this j atom. */
477 velecsum = _mm_add_pd(velecsum,velec);
481 /* Calculate temporary vectorial force */
482 tx = _mm_mul_pd(fscal,dx22);
483 ty = _mm_mul_pd(fscal,dy22);
484 tz = _mm_mul_pd(fscal,dz22);
486 /* Update vectorial force */
487 fix2 = _mm_add_pd(fix2,tx);
488 fiy2 = _mm_add_pd(fiy2,ty);
489 fiz2 = _mm_add_pd(fiz2,tz);
491 fjx2 = _mm_add_pd(fjx2,tx);
492 fjy2 = _mm_add_pd(fjy2,ty);
493 fjz2 = _mm_add_pd(fjz2,tz);
495 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
497 /* Inner loop uses 288 flops */
504 j_coord_offsetA = DIM*jnrA;
506 /* load j atom coordinates */
507 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
508 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
510 /* Calculate displacement vector */
511 dx00 = _mm_sub_pd(ix0,jx0);
512 dy00 = _mm_sub_pd(iy0,jy0);
513 dz00 = _mm_sub_pd(iz0,jz0);
514 dx01 = _mm_sub_pd(ix0,jx1);
515 dy01 = _mm_sub_pd(iy0,jy1);
516 dz01 = _mm_sub_pd(iz0,jz1);
517 dx02 = _mm_sub_pd(ix0,jx2);
518 dy02 = _mm_sub_pd(iy0,jy2);
519 dz02 = _mm_sub_pd(iz0,jz2);
520 dx10 = _mm_sub_pd(ix1,jx0);
521 dy10 = _mm_sub_pd(iy1,jy0);
522 dz10 = _mm_sub_pd(iz1,jz0);
523 dx11 = _mm_sub_pd(ix1,jx1);
524 dy11 = _mm_sub_pd(iy1,jy1);
525 dz11 = _mm_sub_pd(iz1,jz1);
526 dx12 = _mm_sub_pd(ix1,jx2);
527 dy12 = _mm_sub_pd(iy1,jy2);
528 dz12 = _mm_sub_pd(iz1,jz2);
529 dx20 = _mm_sub_pd(ix2,jx0);
530 dy20 = _mm_sub_pd(iy2,jy0);
531 dz20 = _mm_sub_pd(iz2,jz0);
532 dx21 = _mm_sub_pd(ix2,jx1);
533 dy21 = _mm_sub_pd(iy2,jy1);
534 dz21 = _mm_sub_pd(iz2,jz1);
535 dx22 = _mm_sub_pd(ix2,jx2);
536 dy22 = _mm_sub_pd(iy2,jy2);
537 dz22 = _mm_sub_pd(iz2,jz2);
539 /* Calculate squared distance and things based on it */
540 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
541 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
542 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
543 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
544 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
545 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
546 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
547 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
548 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
550 rinv00 = gmx_mm_invsqrt_pd(rsq00);
551 rinv01 = gmx_mm_invsqrt_pd(rsq01);
552 rinv02 = gmx_mm_invsqrt_pd(rsq02);
553 rinv10 = gmx_mm_invsqrt_pd(rsq10);
554 rinv11 = gmx_mm_invsqrt_pd(rsq11);
555 rinv12 = gmx_mm_invsqrt_pd(rsq12);
556 rinv20 = gmx_mm_invsqrt_pd(rsq20);
557 rinv21 = gmx_mm_invsqrt_pd(rsq21);
558 rinv22 = gmx_mm_invsqrt_pd(rsq22);
560 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
561 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
562 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
563 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
564 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
565 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
566 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
567 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
568 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
570 fjx0 = _mm_setzero_pd();
571 fjy0 = _mm_setzero_pd();
572 fjz0 = _mm_setzero_pd();
573 fjx1 = _mm_setzero_pd();
574 fjy1 = _mm_setzero_pd();
575 fjz1 = _mm_setzero_pd();
576 fjx2 = _mm_setzero_pd();
577 fjy2 = _mm_setzero_pd();
578 fjz2 = _mm_setzero_pd();
580 /**************************
581 * CALCULATE INTERACTIONS *
582 **************************/
584 /* REACTION-FIELD ELECTROSTATICS */
585 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
586 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
588 /* Update potential sum for this i atom from the interaction with this j atom. */
589 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
590 velecsum = _mm_add_pd(velecsum,velec);
594 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
596 /* Calculate temporary vectorial force */
597 tx = _mm_mul_pd(fscal,dx00);
598 ty = _mm_mul_pd(fscal,dy00);
599 tz = _mm_mul_pd(fscal,dz00);
601 /* Update vectorial force */
602 fix0 = _mm_add_pd(fix0,tx);
603 fiy0 = _mm_add_pd(fiy0,ty);
604 fiz0 = _mm_add_pd(fiz0,tz);
606 fjx0 = _mm_add_pd(fjx0,tx);
607 fjy0 = _mm_add_pd(fjy0,ty);
608 fjz0 = _mm_add_pd(fjz0,tz);
610 /**************************
611 * CALCULATE INTERACTIONS *
612 **************************/
614 /* REACTION-FIELD ELECTROSTATICS */
615 velec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_add_pd(rinv01,_mm_mul_pd(krf,rsq01)),crf));
616 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
618 /* Update potential sum for this i atom from the interaction with this j atom. */
619 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
620 velecsum = _mm_add_pd(velecsum,velec);
624 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
626 /* Calculate temporary vectorial force */
627 tx = _mm_mul_pd(fscal,dx01);
628 ty = _mm_mul_pd(fscal,dy01);
629 tz = _mm_mul_pd(fscal,dz01);
631 /* Update vectorial force */
632 fix0 = _mm_add_pd(fix0,tx);
633 fiy0 = _mm_add_pd(fiy0,ty);
634 fiz0 = _mm_add_pd(fiz0,tz);
636 fjx1 = _mm_add_pd(fjx1,tx);
637 fjy1 = _mm_add_pd(fjy1,ty);
638 fjz1 = _mm_add_pd(fjz1,tz);
640 /**************************
641 * CALCULATE INTERACTIONS *
642 **************************/
644 /* REACTION-FIELD ELECTROSTATICS */
645 velec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_add_pd(rinv02,_mm_mul_pd(krf,rsq02)),crf));
646 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
648 /* Update potential sum for this i atom from the interaction with this j atom. */
649 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
650 velecsum = _mm_add_pd(velecsum,velec);
654 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
656 /* Calculate temporary vectorial force */
657 tx = _mm_mul_pd(fscal,dx02);
658 ty = _mm_mul_pd(fscal,dy02);
659 tz = _mm_mul_pd(fscal,dz02);
661 /* Update vectorial force */
662 fix0 = _mm_add_pd(fix0,tx);
663 fiy0 = _mm_add_pd(fiy0,ty);
664 fiz0 = _mm_add_pd(fiz0,tz);
666 fjx2 = _mm_add_pd(fjx2,tx);
667 fjy2 = _mm_add_pd(fjy2,ty);
668 fjz2 = _mm_add_pd(fjz2,tz);
670 /**************************
671 * CALCULATE INTERACTIONS *
672 **************************/
674 /* REACTION-FIELD ELECTROSTATICS */
675 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
676 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
678 /* Update potential sum for this i atom from the interaction with this j atom. */
679 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
680 velecsum = _mm_add_pd(velecsum,velec);
684 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
686 /* Calculate temporary vectorial force */
687 tx = _mm_mul_pd(fscal,dx10);
688 ty = _mm_mul_pd(fscal,dy10);
689 tz = _mm_mul_pd(fscal,dz10);
691 /* Update vectorial force */
692 fix1 = _mm_add_pd(fix1,tx);
693 fiy1 = _mm_add_pd(fiy1,ty);
694 fiz1 = _mm_add_pd(fiz1,tz);
696 fjx0 = _mm_add_pd(fjx0,tx);
697 fjy0 = _mm_add_pd(fjy0,ty);
698 fjz0 = _mm_add_pd(fjz0,tz);
700 /**************************
701 * CALCULATE INTERACTIONS *
702 **************************/
704 /* REACTION-FIELD ELECTROSTATICS */
705 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
706 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
708 /* Update potential sum for this i atom from the interaction with this j atom. */
709 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
710 velecsum = _mm_add_pd(velecsum,velec);
714 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
716 /* Calculate temporary vectorial force */
717 tx = _mm_mul_pd(fscal,dx11);
718 ty = _mm_mul_pd(fscal,dy11);
719 tz = _mm_mul_pd(fscal,dz11);
721 /* Update vectorial force */
722 fix1 = _mm_add_pd(fix1,tx);
723 fiy1 = _mm_add_pd(fiy1,ty);
724 fiz1 = _mm_add_pd(fiz1,tz);
726 fjx1 = _mm_add_pd(fjx1,tx);
727 fjy1 = _mm_add_pd(fjy1,ty);
728 fjz1 = _mm_add_pd(fjz1,tz);
730 /**************************
731 * CALCULATE INTERACTIONS *
732 **************************/
734 /* REACTION-FIELD ELECTROSTATICS */
735 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
736 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
738 /* Update potential sum for this i atom from the interaction with this j atom. */
739 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
740 velecsum = _mm_add_pd(velecsum,velec);
744 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
746 /* Calculate temporary vectorial force */
747 tx = _mm_mul_pd(fscal,dx12);
748 ty = _mm_mul_pd(fscal,dy12);
749 tz = _mm_mul_pd(fscal,dz12);
751 /* Update vectorial force */
752 fix1 = _mm_add_pd(fix1,tx);
753 fiy1 = _mm_add_pd(fiy1,ty);
754 fiz1 = _mm_add_pd(fiz1,tz);
756 fjx2 = _mm_add_pd(fjx2,tx);
757 fjy2 = _mm_add_pd(fjy2,ty);
758 fjz2 = _mm_add_pd(fjz2,tz);
760 /**************************
761 * CALCULATE INTERACTIONS *
762 **************************/
764 /* REACTION-FIELD ELECTROSTATICS */
765 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
766 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
768 /* Update potential sum for this i atom from the interaction with this j atom. */
769 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
770 velecsum = _mm_add_pd(velecsum,velec);
774 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
776 /* Calculate temporary vectorial force */
777 tx = _mm_mul_pd(fscal,dx20);
778 ty = _mm_mul_pd(fscal,dy20);
779 tz = _mm_mul_pd(fscal,dz20);
781 /* Update vectorial force */
782 fix2 = _mm_add_pd(fix2,tx);
783 fiy2 = _mm_add_pd(fiy2,ty);
784 fiz2 = _mm_add_pd(fiz2,tz);
786 fjx0 = _mm_add_pd(fjx0,tx);
787 fjy0 = _mm_add_pd(fjy0,ty);
788 fjz0 = _mm_add_pd(fjz0,tz);
790 /**************************
791 * CALCULATE INTERACTIONS *
792 **************************/
794 /* REACTION-FIELD ELECTROSTATICS */
795 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
796 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
798 /* Update potential sum for this i atom from the interaction with this j atom. */
799 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
800 velecsum = _mm_add_pd(velecsum,velec);
804 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
806 /* Calculate temporary vectorial force */
807 tx = _mm_mul_pd(fscal,dx21);
808 ty = _mm_mul_pd(fscal,dy21);
809 tz = _mm_mul_pd(fscal,dz21);
811 /* Update vectorial force */
812 fix2 = _mm_add_pd(fix2,tx);
813 fiy2 = _mm_add_pd(fiy2,ty);
814 fiz2 = _mm_add_pd(fiz2,tz);
816 fjx1 = _mm_add_pd(fjx1,tx);
817 fjy1 = _mm_add_pd(fjy1,ty);
818 fjz1 = _mm_add_pd(fjz1,tz);
820 /**************************
821 * CALCULATE INTERACTIONS *
822 **************************/
824 /* REACTION-FIELD ELECTROSTATICS */
825 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
826 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
828 /* Update potential sum for this i atom from the interaction with this j atom. */
829 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
830 velecsum = _mm_add_pd(velecsum,velec);
834 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
836 /* Calculate temporary vectorial force */
837 tx = _mm_mul_pd(fscal,dx22);
838 ty = _mm_mul_pd(fscal,dy22);
839 tz = _mm_mul_pd(fscal,dz22);
841 /* Update vectorial force */
842 fix2 = _mm_add_pd(fix2,tx);
843 fiy2 = _mm_add_pd(fiy2,ty);
844 fiz2 = _mm_add_pd(fiz2,tz);
846 fjx2 = _mm_add_pd(fjx2,tx);
847 fjy2 = _mm_add_pd(fjy2,ty);
848 fjz2 = _mm_add_pd(fjz2,tz);
850 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
852 /* Inner loop uses 288 flops */
855 /* End of innermost loop */
857 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
858 f+i_coord_offset,fshift+i_shift_offset);
861 /* Update potential energies */
862 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
864 /* Increment number of inner iterations */
865 inneriter += j_index_end - j_index_start;
867 /* Outer loop uses 19 flops */
870 /* Increment number of outer iterations */
873 /* Update outer/inner flops */
875 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*288);
878 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwNone_GeomW3W3_F_sse4_1_double
879 * Electrostatics interaction: ReactionField
880 * VdW interaction: None
881 * Geometry: Water3-Water3
882 * Calculate force/pot: Force
885 nb_kernel_ElecRF_VdwNone_GeomW3W3_F_sse4_1_double
886 (t_nblist * gmx_restrict nlist,
887 rvec * gmx_restrict xx,
888 rvec * gmx_restrict ff,
889 t_forcerec * gmx_restrict fr,
890 t_mdatoms * gmx_restrict mdatoms,
891 nb_kernel_data_t * gmx_restrict kernel_data,
892 t_nrnb * gmx_restrict nrnb)
894 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
895 * just 0 for non-waters.
896 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
897 * jnr indices corresponding to data put in the four positions in the SIMD register.
899 int i_shift_offset,i_coord_offset,outeriter,inneriter;
900 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
902 int j_coord_offsetA,j_coord_offsetB;
903 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
905 real *shiftvec,*fshift,*x,*f;
906 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
908 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
910 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
912 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
913 int vdwjidx0A,vdwjidx0B;
914 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
915 int vdwjidx1A,vdwjidx1B;
916 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
917 int vdwjidx2A,vdwjidx2B;
918 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
919 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
920 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
921 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
922 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
923 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
924 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
925 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
926 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
927 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
928 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
930 __m128d dummy_mask,cutoff_mask;
931 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
932 __m128d one = _mm_set1_pd(1.0);
933 __m128d two = _mm_set1_pd(2.0);
939 jindex = nlist->jindex;
941 shiftidx = nlist->shift;
943 shiftvec = fr->shift_vec[0];
944 fshift = fr->fshift[0];
945 facel = _mm_set1_pd(fr->epsfac);
946 charge = mdatoms->chargeA;
947 krf = _mm_set1_pd(fr->ic->k_rf);
948 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
949 crf = _mm_set1_pd(fr->ic->c_rf);
951 /* Setup water-specific parameters */
952 inr = nlist->iinr[0];
953 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
954 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
955 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
957 jq0 = _mm_set1_pd(charge[inr+0]);
958 jq1 = _mm_set1_pd(charge[inr+1]);
959 jq2 = _mm_set1_pd(charge[inr+2]);
960 qq00 = _mm_mul_pd(iq0,jq0);
961 qq01 = _mm_mul_pd(iq0,jq1);
962 qq02 = _mm_mul_pd(iq0,jq2);
963 qq10 = _mm_mul_pd(iq1,jq0);
964 qq11 = _mm_mul_pd(iq1,jq1);
965 qq12 = _mm_mul_pd(iq1,jq2);
966 qq20 = _mm_mul_pd(iq2,jq0);
967 qq21 = _mm_mul_pd(iq2,jq1);
968 qq22 = _mm_mul_pd(iq2,jq2);
970 /* Avoid stupid compiler warnings */
978 /* Start outer loop over neighborlists */
979 for(iidx=0; iidx<nri; iidx++)
981 /* Load shift vector for this list */
982 i_shift_offset = DIM*shiftidx[iidx];
984 /* Load limits for loop over neighbors */
985 j_index_start = jindex[iidx];
986 j_index_end = jindex[iidx+1];
988 /* Get outer coordinate index */
990 i_coord_offset = DIM*inr;
992 /* Load i particle coords and add shift vector */
993 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
994 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
996 fix0 = _mm_setzero_pd();
997 fiy0 = _mm_setzero_pd();
998 fiz0 = _mm_setzero_pd();
999 fix1 = _mm_setzero_pd();
1000 fiy1 = _mm_setzero_pd();
1001 fiz1 = _mm_setzero_pd();
1002 fix2 = _mm_setzero_pd();
1003 fiy2 = _mm_setzero_pd();
1004 fiz2 = _mm_setzero_pd();
1006 /* Start inner kernel loop */
1007 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1010 /* Get j neighbor index, and coordinate index */
1012 jnrB = jjnr[jidx+1];
1013 j_coord_offsetA = DIM*jnrA;
1014 j_coord_offsetB = DIM*jnrB;
1016 /* load j atom coordinates */
1017 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1018 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1020 /* Calculate displacement vector */
1021 dx00 = _mm_sub_pd(ix0,jx0);
1022 dy00 = _mm_sub_pd(iy0,jy0);
1023 dz00 = _mm_sub_pd(iz0,jz0);
1024 dx01 = _mm_sub_pd(ix0,jx1);
1025 dy01 = _mm_sub_pd(iy0,jy1);
1026 dz01 = _mm_sub_pd(iz0,jz1);
1027 dx02 = _mm_sub_pd(ix0,jx2);
1028 dy02 = _mm_sub_pd(iy0,jy2);
1029 dz02 = _mm_sub_pd(iz0,jz2);
1030 dx10 = _mm_sub_pd(ix1,jx0);
1031 dy10 = _mm_sub_pd(iy1,jy0);
1032 dz10 = _mm_sub_pd(iz1,jz0);
1033 dx11 = _mm_sub_pd(ix1,jx1);
1034 dy11 = _mm_sub_pd(iy1,jy1);
1035 dz11 = _mm_sub_pd(iz1,jz1);
1036 dx12 = _mm_sub_pd(ix1,jx2);
1037 dy12 = _mm_sub_pd(iy1,jy2);
1038 dz12 = _mm_sub_pd(iz1,jz2);
1039 dx20 = _mm_sub_pd(ix2,jx0);
1040 dy20 = _mm_sub_pd(iy2,jy0);
1041 dz20 = _mm_sub_pd(iz2,jz0);
1042 dx21 = _mm_sub_pd(ix2,jx1);
1043 dy21 = _mm_sub_pd(iy2,jy1);
1044 dz21 = _mm_sub_pd(iz2,jz1);
1045 dx22 = _mm_sub_pd(ix2,jx2);
1046 dy22 = _mm_sub_pd(iy2,jy2);
1047 dz22 = _mm_sub_pd(iz2,jz2);
1049 /* Calculate squared distance and things based on it */
1050 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1051 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1052 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1053 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1054 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1055 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1056 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1057 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1058 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1060 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1061 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1062 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1063 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1064 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1065 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1066 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1067 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1068 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1070 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1071 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1072 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1073 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1074 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1075 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1076 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1077 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1078 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1080 fjx0 = _mm_setzero_pd();
1081 fjy0 = _mm_setzero_pd();
1082 fjz0 = _mm_setzero_pd();
1083 fjx1 = _mm_setzero_pd();
1084 fjy1 = _mm_setzero_pd();
1085 fjz1 = _mm_setzero_pd();
1086 fjx2 = _mm_setzero_pd();
1087 fjy2 = _mm_setzero_pd();
1088 fjz2 = _mm_setzero_pd();
1090 /**************************
1091 * CALCULATE INTERACTIONS *
1092 **************************/
1094 /* REACTION-FIELD ELECTROSTATICS */
1095 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
1099 /* Calculate temporary vectorial force */
1100 tx = _mm_mul_pd(fscal,dx00);
1101 ty = _mm_mul_pd(fscal,dy00);
1102 tz = _mm_mul_pd(fscal,dz00);
1104 /* Update vectorial force */
1105 fix0 = _mm_add_pd(fix0,tx);
1106 fiy0 = _mm_add_pd(fiy0,ty);
1107 fiz0 = _mm_add_pd(fiz0,tz);
1109 fjx0 = _mm_add_pd(fjx0,tx);
1110 fjy0 = _mm_add_pd(fjy0,ty);
1111 fjz0 = _mm_add_pd(fjz0,tz);
1113 /**************************
1114 * CALCULATE INTERACTIONS *
1115 **************************/
1117 /* REACTION-FIELD ELECTROSTATICS */
1118 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
1122 /* Calculate temporary vectorial force */
1123 tx = _mm_mul_pd(fscal,dx01);
1124 ty = _mm_mul_pd(fscal,dy01);
1125 tz = _mm_mul_pd(fscal,dz01);
1127 /* Update vectorial force */
1128 fix0 = _mm_add_pd(fix0,tx);
1129 fiy0 = _mm_add_pd(fiy0,ty);
1130 fiz0 = _mm_add_pd(fiz0,tz);
1132 fjx1 = _mm_add_pd(fjx1,tx);
1133 fjy1 = _mm_add_pd(fjy1,ty);
1134 fjz1 = _mm_add_pd(fjz1,tz);
1136 /**************************
1137 * CALCULATE INTERACTIONS *
1138 **************************/
1140 /* REACTION-FIELD ELECTROSTATICS */
1141 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
1145 /* Calculate temporary vectorial force */
1146 tx = _mm_mul_pd(fscal,dx02);
1147 ty = _mm_mul_pd(fscal,dy02);
1148 tz = _mm_mul_pd(fscal,dz02);
1150 /* Update vectorial force */
1151 fix0 = _mm_add_pd(fix0,tx);
1152 fiy0 = _mm_add_pd(fiy0,ty);
1153 fiz0 = _mm_add_pd(fiz0,tz);
1155 fjx2 = _mm_add_pd(fjx2,tx);
1156 fjy2 = _mm_add_pd(fjy2,ty);
1157 fjz2 = _mm_add_pd(fjz2,tz);
1159 /**************************
1160 * CALCULATE INTERACTIONS *
1161 **************************/
1163 /* REACTION-FIELD ELECTROSTATICS */
1164 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1168 /* Calculate temporary vectorial force */
1169 tx = _mm_mul_pd(fscal,dx10);
1170 ty = _mm_mul_pd(fscal,dy10);
1171 tz = _mm_mul_pd(fscal,dz10);
1173 /* Update vectorial force */
1174 fix1 = _mm_add_pd(fix1,tx);
1175 fiy1 = _mm_add_pd(fiy1,ty);
1176 fiz1 = _mm_add_pd(fiz1,tz);
1178 fjx0 = _mm_add_pd(fjx0,tx);
1179 fjy0 = _mm_add_pd(fjy0,ty);
1180 fjz0 = _mm_add_pd(fjz0,tz);
1182 /**************************
1183 * CALCULATE INTERACTIONS *
1184 **************************/
1186 /* REACTION-FIELD ELECTROSTATICS */
1187 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1191 /* Calculate temporary vectorial force */
1192 tx = _mm_mul_pd(fscal,dx11);
1193 ty = _mm_mul_pd(fscal,dy11);
1194 tz = _mm_mul_pd(fscal,dz11);
1196 /* Update vectorial force */
1197 fix1 = _mm_add_pd(fix1,tx);
1198 fiy1 = _mm_add_pd(fiy1,ty);
1199 fiz1 = _mm_add_pd(fiz1,tz);
1201 fjx1 = _mm_add_pd(fjx1,tx);
1202 fjy1 = _mm_add_pd(fjy1,ty);
1203 fjz1 = _mm_add_pd(fjz1,tz);
1205 /**************************
1206 * CALCULATE INTERACTIONS *
1207 **************************/
1209 /* REACTION-FIELD ELECTROSTATICS */
1210 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1214 /* Calculate temporary vectorial force */
1215 tx = _mm_mul_pd(fscal,dx12);
1216 ty = _mm_mul_pd(fscal,dy12);
1217 tz = _mm_mul_pd(fscal,dz12);
1219 /* Update vectorial force */
1220 fix1 = _mm_add_pd(fix1,tx);
1221 fiy1 = _mm_add_pd(fiy1,ty);
1222 fiz1 = _mm_add_pd(fiz1,tz);
1224 fjx2 = _mm_add_pd(fjx2,tx);
1225 fjy2 = _mm_add_pd(fjy2,ty);
1226 fjz2 = _mm_add_pd(fjz2,tz);
1228 /**************************
1229 * CALCULATE INTERACTIONS *
1230 **************************/
1232 /* REACTION-FIELD ELECTROSTATICS */
1233 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1237 /* Calculate temporary vectorial force */
1238 tx = _mm_mul_pd(fscal,dx20);
1239 ty = _mm_mul_pd(fscal,dy20);
1240 tz = _mm_mul_pd(fscal,dz20);
1242 /* Update vectorial force */
1243 fix2 = _mm_add_pd(fix2,tx);
1244 fiy2 = _mm_add_pd(fiy2,ty);
1245 fiz2 = _mm_add_pd(fiz2,tz);
1247 fjx0 = _mm_add_pd(fjx0,tx);
1248 fjy0 = _mm_add_pd(fjy0,ty);
1249 fjz0 = _mm_add_pd(fjz0,tz);
1251 /**************************
1252 * CALCULATE INTERACTIONS *
1253 **************************/
1255 /* REACTION-FIELD ELECTROSTATICS */
1256 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1260 /* Calculate temporary vectorial force */
1261 tx = _mm_mul_pd(fscal,dx21);
1262 ty = _mm_mul_pd(fscal,dy21);
1263 tz = _mm_mul_pd(fscal,dz21);
1265 /* Update vectorial force */
1266 fix2 = _mm_add_pd(fix2,tx);
1267 fiy2 = _mm_add_pd(fiy2,ty);
1268 fiz2 = _mm_add_pd(fiz2,tz);
1270 fjx1 = _mm_add_pd(fjx1,tx);
1271 fjy1 = _mm_add_pd(fjy1,ty);
1272 fjz1 = _mm_add_pd(fjz1,tz);
1274 /**************************
1275 * CALCULATE INTERACTIONS *
1276 **************************/
1278 /* REACTION-FIELD ELECTROSTATICS */
1279 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1283 /* Calculate temporary vectorial force */
1284 tx = _mm_mul_pd(fscal,dx22);
1285 ty = _mm_mul_pd(fscal,dy22);
1286 tz = _mm_mul_pd(fscal,dz22);
1288 /* Update vectorial force */
1289 fix2 = _mm_add_pd(fix2,tx);
1290 fiy2 = _mm_add_pd(fiy2,ty);
1291 fiz2 = _mm_add_pd(fiz2,tz);
1293 fjx2 = _mm_add_pd(fjx2,tx);
1294 fjy2 = _mm_add_pd(fjy2,ty);
1295 fjz2 = _mm_add_pd(fjz2,tz);
1297 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1299 /* Inner loop uses 243 flops */
1302 if(jidx<j_index_end)
1306 j_coord_offsetA = DIM*jnrA;
1308 /* load j atom coordinates */
1309 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1310 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1312 /* Calculate displacement vector */
1313 dx00 = _mm_sub_pd(ix0,jx0);
1314 dy00 = _mm_sub_pd(iy0,jy0);
1315 dz00 = _mm_sub_pd(iz0,jz0);
1316 dx01 = _mm_sub_pd(ix0,jx1);
1317 dy01 = _mm_sub_pd(iy0,jy1);
1318 dz01 = _mm_sub_pd(iz0,jz1);
1319 dx02 = _mm_sub_pd(ix0,jx2);
1320 dy02 = _mm_sub_pd(iy0,jy2);
1321 dz02 = _mm_sub_pd(iz0,jz2);
1322 dx10 = _mm_sub_pd(ix1,jx0);
1323 dy10 = _mm_sub_pd(iy1,jy0);
1324 dz10 = _mm_sub_pd(iz1,jz0);
1325 dx11 = _mm_sub_pd(ix1,jx1);
1326 dy11 = _mm_sub_pd(iy1,jy1);
1327 dz11 = _mm_sub_pd(iz1,jz1);
1328 dx12 = _mm_sub_pd(ix1,jx2);
1329 dy12 = _mm_sub_pd(iy1,jy2);
1330 dz12 = _mm_sub_pd(iz1,jz2);
1331 dx20 = _mm_sub_pd(ix2,jx0);
1332 dy20 = _mm_sub_pd(iy2,jy0);
1333 dz20 = _mm_sub_pd(iz2,jz0);
1334 dx21 = _mm_sub_pd(ix2,jx1);
1335 dy21 = _mm_sub_pd(iy2,jy1);
1336 dz21 = _mm_sub_pd(iz2,jz1);
1337 dx22 = _mm_sub_pd(ix2,jx2);
1338 dy22 = _mm_sub_pd(iy2,jy2);
1339 dz22 = _mm_sub_pd(iz2,jz2);
1341 /* Calculate squared distance and things based on it */
1342 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1343 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1344 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1345 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1346 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1347 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1348 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1349 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1350 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1352 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1353 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1354 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1355 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1356 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1357 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1358 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1359 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1360 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1362 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1363 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1364 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1365 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1366 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1367 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1368 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1369 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1370 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1372 fjx0 = _mm_setzero_pd();
1373 fjy0 = _mm_setzero_pd();
1374 fjz0 = _mm_setzero_pd();
1375 fjx1 = _mm_setzero_pd();
1376 fjy1 = _mm_setzero_pd();
1377 fjz1 = _mm_setzero_pd();
1378 fjx2 = _mm_setzero_pd();
1379 fjy2 = _mm_setzero_pd();
1380 fjz2 = _mm_setzero_pd();
1382 /**************************
1383 * CALCULATE INTERACTIONS *
1384 **************************/
1386 /* REACTION-FIELD ELECTROSTATICS */
1387 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
1391 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1393 /* Calculate temporary vectorial force */
1394 tx = _mm_mul_pd(fscal,dx00);
1395 ty = _mm_mul_pd(fscal,dy00);
1396 tz = _mm_mul_pd(fscal,dz00);
1398 /* Update vectorial force */
1399 fix0 = _mm_add_pd(fix0,tx);
1400 fiy0 = _mm_add_pd(fiy0,ty);
1401 fiz0 = _mm_add_pd(fiz0,tz);
1403 fjx0 = _mm_add_pd(fjx0,tx);
1404 fjy0 = _mm_add_pd(fjy0,ty);
1405 fjz0 = _mm_add_pd(fjz0,tz);
1407 /**************************
1408 * CALCULATE INTERACTIONS *
1409 **************************/
1411 /* REACTION-FIELD ELECTROSTATICS */
1412 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
1416 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1418 /* Calculate temporary vectorial force */
1419 tx = _mm_mul_pd(fscal,dx01);
1420 ty = _mm_mul_pd(fscal,dy01);
1421 tz = _mm_mul_pd(fscal,dz01);
1423 /* Update vectorial force */
1424 fix0 = _mm_add_pd(fix0,tx);
1425 fiy0 = _mm_add_pd(fiy0,ty);
1426 fiz0 = _mm_add_pd(fiz0,tz);
1428 fjx1 = _mm_add_pd(fjx1,tx);
1429 fjy1 = _mm_add_pd(fjy1,ty);
1430 fjz1 = _mm_add_pd(fjz1,tz);
1432 /**************************
1433 * CALCULATE INTERACTIONS *
1434 **************************/
1436 /* REACTION-FIELD ELECTROSTATICS */
1437 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
1441 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1443 /* Calculate temporary vectorial force */
1444 tx = _mm_mul_pd(fscal,dx02);
1445 ty = _mm_mul_pd(fscal,dy02);
1446 tz = _mm_mul_pd(fscal,dz02);
1448 /* Update vectorial force */
1449 fix0 = _mm_add_pd(fix0,tx);
1450 fiy0 = _mm_add_pd(fiy0,ty);
1451 fiz0 = _mm_add_pd(fiz0,tz);
1453 fjx2 = _mm_add_pd(fjx2,tx);
1454 fjy2 = _mm_add_pd(fjy2,ty);
1455 fjz2 = _mm_add_pd(fjz2,tz);
1457 /**************************
1458 * CALCULATE INTERACTIONS *
1459 **************************/
1461 /* REACTION-FIELD ELECTROSTATICS */
1462 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1466 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1468 /* Calculate temporary vectorial force */
1469 tx = _mm_mul_pd(fscal,dx10);
1470 ty = _mm_mul_pd(fscal,dy10);
1471 tz = _mm_mul_pd(fscal,dz10);
1473 /* Update vectorial force */
1474 fix1 = _mm_add_pd(fix1,tx);
1475 fiy1 = _mm_add_pd(fiy1,ty);
1476 fiz1 = _mm_add_pd(fiz1,tz);
1478 fjx0 = _mm_add_pd(fjx0,tx);
1479 fjy0 = _mm_add_pd(fjy0,ty);
1480 fjz0 = _mm_add_pd(fjz0,tz);
1482 /**************************
1483 * CALCULATE INTERACTIONS *
1484 **************************/
1486 /* REACTION-FIELD ELECTROSTATICS */
1487 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1491 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1493 /* Calculate temporary vectorial force */
1494 tx = _mm_mul_pd(fscal,dx11);
1495 ty = _mm_mul_pd(fscal,dy11);
1496 tz = _mm_mul_pd(fscal,dz11);
1498 /* Update vectorial force */
1499 fix1 = _mm_add_pd(fix1,tx);
1500 fiy1 = _mm_add_pd(fiy1,ty);
1501 fiz1 = _mm_add_pd(fiz1,tz);
1503 fjx1 = _mm_add_pd(fjx1,tx);
1504 fjy1 = _mm_add_pd(fjy1,ty);
1505 fjz1 = _mm_add_pd(fjz1,tz);
1507 /**************************
1508 * CALCULATE INTERACTIONS *
1509 **************************/
1511 /* REACTION-FIELD ELECTROSTATICS */
1512 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1516 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1518 /* Calculate temporary vectorial force */
1519 tx = _mm_mul_pd(fscal,dx12);
1520 ty = _mm_mul_pd(fscal,dy12);
1521 tz = _mm_mul_pd(fscal,dz12);
1523 /* Update vectorial force */
1524 fix1 = _mm_add_pd(fix1,tx);
1525 fiy1 = _mm_add_pd(fiy1,ty);
1526 fiz1 = _mm_add_pd(fiz1,tz);
1528 fjx2 = _mm_add_pd(fjx2,tx);
1529 fjy2 = _mm_add_pd(fjy2,ty);
1530 fjz2 = _mm_add_pd(fjz2,tz);
1532 /**************************
1533 * CALCULATE INTERACTIONS *
1534 **************************/
1536 /* REACTION-FIELD ELECTROSTATICS */
1537 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1541 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1543 /* Calculate temporary vectorial force */
1544 tx = _mm_mul_pd(fscal,dx20);
1545 ty = _mm_mul_pd(fscal,dy20);
1546 tz = _mm_mul_pd(fscal,dz20);
1548 /* Update vectorial force */
1549 fix2 = _mm_add_pd(fix2,tx);
1550 fiy2 = _mm_add_pd(fiy2,ty);
1551 fiz2 = _mm_add_pd(fiz2,tz);
1553 fjx0 = _mm_add_pd(fjx0,tx);
1554 fjy0 = _mm_add_pd(fjy0,ty);
1555 fjz0 = _mm_add_pd(fjz0,tz);
1557 /**************************
1558 * CALCULATE INTERACTIONS *
1559 **************************/
1561 /* REACTION-FIELD ELECTROSTATICS */
1562 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1566 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1568 /* Calculate temporary vectorial force */
1569 tx = _mm_mul_pd(fscal,dx21);
1570 ty = _mm_mul_pd(fscal,dy21);
1571 tz = _mm_mul_pd(fscal,dz21);
1573 /* Update vectorial force */
1574 fix2 = _mm_add_pd(fix2,tx);
1575 fiy2 = _mm_add_pd(fiy2,ty);
1576 fiz2 = _mm_add_pd(fiz2,tz);
1578 fjx1 = _mm_add_pd(fjx1,tx);
1579 fjy1 = _mm_add_pd(fjy1,ty);
1580 fjz1 = _mm_add_pd(fjz1,tz);
1582 /**************************
1583 * CALCULATE INTERACTIONS *
1584 **************************/
1586 /* REACTION-FIELD ELECTROSTATICS */
1587 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1591 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1593 /* Calculate temporary vectorial force */
1594 tx = _mm_mul_pd(fscal,dx22);
1595 ty = _mm_mul_pd(fscal,dy22);
1596 tz = _mm_mul_pd(fscal,dz22);
1598 /* Update vectorial force */
1599 fix2 = _mm_add_pd(fix2,tx);
1600 fiy2 = _mm_add_pd(fiy2,ty);
1601 fiz2 = _mm_add_pd(fiz2,tz);
1603 fjx2 = _mm_add_pd(fjx2,tx);
1604 fjy2 = _mm_add_pd(fjy2,ty);
1605 fjz2 = _mm_add_pd(fjz2,tz);
1607 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1609 /* Inner loop uses 243 flops */
1612 /* End of innermost loop */
1614 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1615 f+i_coord_offset,fshift+i_shift_offset);
1617 /* Increment number of inner iterations */
1618 inneriter += j_index_end - j_index_start;
1620 /* Outer loop uses 18 flops */
1623 /* Increment number of outer iterations */
1626 /* Update outer/inner flops */
1628 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*243);