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Remove all unnecessary HAVE_CONFIG_H
[gromacs.git] / src / gromacs / gmxlib / nonbonded / nb_kernel_sse2_double / nb_kernel_ElecCoul_VdwNone_GeomW3W3_sse2_double.c
blob12787853a1358a250ddc1619152c6602c39d4f61
1 /*
2 * This file is part of the GROMACS molecular simulation package.
3 *
4 * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
8 *
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
13 *
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
18 *
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
23 *
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
31 *
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
34 */
35 /*
36 * Note: this file was generated by the GROMACS sse2_double kernel generator.
37 */
38 #include "config.h"
39
40 #include <math.h>
41
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "nrnb.h"
46
47 #include "gromacs/simd/math_x86_sse2_double.h"
48 #include "kernelutil_x86_sse2_double.h"
49
50 /*
51 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW3W3_VF_sse2_double
52 * Electrostatics interaction: Coulomb
53 * VdW interaction: None
54 * Geometry: Water3-Water3
55 * Calculate force/pot: PotentialAndForce
56 */
57 void
58 nb_kernel_ElecCoul_VdwNone_GeomW3W3_VF_sse2_double
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
66 {
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
71 */
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB;
75 int j_coord_offsetA,j_coord_offsetB;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
77 real rcutoff_scalar;
78 real *shiftvec,*fshift,*x,*f;
79 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
80 int vdwioffset0;
81 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
82 int vdwioffset1;
83 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
84 int vdwioffset2;
85 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
86 int vdwjidx0A,vdwjidx0B;
87 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
88 int vdwjidx1A,vdwjidx1B;
89 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
90 int vdwjidx2A,vdwjidx2B;
91 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
92 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
93 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
94 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
95 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
96 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
97 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
98 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
99 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
100 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
101 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
102 real *charge;
103 __m128d dummy_mask,cutoff_mask;
104 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
105 __m128d one = _mm_set1_pd(1.0);
106 __m128d two = _mm_set1_pd(2.0);
107 x = xx[0];
108 f = ff[0];
109
110 nri = nlist->nri;
111 iinr = nlist->iinr;
112 jindex = nlist->jindex;
113 jjnr = nlist->jjnr;
114 shiftidx = nlist->shift;
115 gid = nlist->gid;
116 shiftvec = fr->shift_vec[0];
117 fshift = fr->fshift[0];
118 facel = _mm_set1_pd(fr->epsfac);
119 charge = mdatoms->chargeA;
120
121 /* Setup water-specific parameters */
122 inr = nlist->iinr[0];
123 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
124 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
125 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
126
127 jq0 = _mm_set1_pd(charge[inr+0]);
128 jq1 = _mm_set1_pd(charge[inr+1]);
129 jq2 = _mm_set1_pd(charge[inr+2]);
130 qq00 = _mm_mul_pd(iq0,jq0);
131 qq01 = _mm_mul_pd(iq0,jq1);
132 qq02 = _mm_mul_pd(iq0,jq2);
133 qq10 = _mm_mul_pd(iq1,jq0);
134 qq11 = _mm_mul_pd(iq1,jq1);
135 qq12 = _mm_mul_pd(iq1,jq2);
136 qq20 = _mm_mul_pd(iq2,jq0);
137 qq21 = _mm_mul_pd(iq2,jq1);
138 qq22 = _mm_mul_pd(iq2,jq2);
139
140 /* Avoid stupid compiler warnings */
141 jnrA = jnrB = 0;
142 j_coord_offsetA = 0;
143 j_coord_offsetB = 0;
144
145 outeriter = 0;
146 inneriter = 0;
147
148 /* Start outer loop over neighborlists */
149 for(iidx=0; iidx<nri; iidx++)
150 {
151 /* Load shift vector for this list */
152 i_shift_offset = DIM*shiftidx[iidx];
153
154 /* Load limits for loop over neighbors */
155 j_index_start = jindex[iidx];
156 j_index_end = jindex[iidx+1];
157
158 /* Get outer coordinate index */
159 inr = iinr[iidx];
160 i_coord_offset = DIM*inr;
161
162 /* Load i particle coords and add shift vector */
163 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
164 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
165
166 fix0 = _mm_setzero_pd();
167 fiy0 = _mm_setzero_pd();
168 fiz0 = _mm_setzero_pd();
169 fix1 = _mm_setzero_pd();
170 fiy1 = _mm_setzero_pd();
171 fiz1 = _mm_setzero_pd();
172 fix2 = _mm_setzero_pd();
173 fiy2 = _mm_setzero_pd();
174 fiz2 = _mm_setzero_pd();
175
176 /* Reset potential sums */
177 velecsum = _mm_setzero_pd();
178
179 /* Start inner kernel loop */
180 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
181 {
182
183 /* Get j neighbor index, and coordinate index */
184 jnrA = jjnr[jidx];
185 jnrB = jjnr[jidx+1];
186 j_coord_offsetA = DIM*jnrA;
187 j_coord_offsetB = DIM*jnrB;
188
189 /* load j atom coordinates */
190 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
191 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
192
193 /* Calculate displacement vector */
194 dx00 = _mm_sub_pd(ix0,jx0);
195 dy00 = _mm_sub_pd(iy0,jy0);
196 dz00 = _mm_sub_pd(iz0,jz0);
197 dx01 = _mm_sub_pd(ix0,jx1);
198 dy01 = _mm_sub_pd(iy0,jy1);
199 dz01 = _mm_sub_pd(iz0,jz1);
200 dx02 = _mm_sub_pd(ix0,jx2);
201 dy02 = _mm_sub_pd(iy0,jy2);
202 dz02 = _mm_sub_pd(iz0,jz2);
203 dx10 = _mm_sub_pd(ix1,jx0);
204 dy10 = _mm_sub_pd(iy1,jy0);
205 dz10 = _mm_sub_pd(iz1,jz0);
206 dx11 = _mm_sub_pd(ix1,jx1);
207 dy11 = _mm_sub_pd(iy1,jy1);
208 dz11 = _mm_sub_pd(iz1,jz1);
209 dx12 = _mm_sub_pd(ix1,jx2);
210 dy12 = _mm_sub_pd(iy1,jy2);
211 dz12 = _mm_sub_pd(iz1,jz2);
212 dx20 = _mm_sub_pd(ix2,jx0);
213 dy20 = _mm_sub_pd(iy2,jy0);
214 dz20 = _mm_sub_pd(iz2,jz0);
215 dx21 = _mm_sub_pd(ix2,jx1);
216 dy21 = _mm_sub_pd(iy2,jy1);
217 dz21 = _mm_sub_pd(iz2,jz1);
218 dx22 = _mm_sub_pd(ix2,jx2);
219 dy22 = _mm_sub_pd(iy2,jy2);
220 dz22 = _mm_sub_pd(iz2,jz2);
221
222 /* Calculate squared distance and things based on it */
223 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
224 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
225 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
226 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
227 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
228 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
229 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
230 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
231 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
232
233 rinv00 = gmx_mm_invsqrt_pd(rsq00);
234 rinv01 = gmx_mm_invsqrt_pd(rsq01);
235 rinv02 = gmx_mm_invsqrt_pd(rsq02);
236 rinv10 = gmx_mm_invsqrt_pd(rsq10);
237 rinv11 = gmx_mm_invsqrt_pd(rsq11);
238 rinv12 = gmx_mm_invsqrt_pd(rsq12);
239 rinv20 = gmx_mm_invsqrt_pd(rsq20);
240 rinv21 = gmx_mm_invsqrt_pd(rsq21);
241 rinv22 = gmx_mm_invsqrt_pd(rsq22);
242
243 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
244 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
245 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
246 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
247 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
248 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
249 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
250 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
251 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
252
253 fjx0 = _mm_setzero_pd();
254 fjy0 = _mm_setzero_pd();
255 fjz0 = _mm_setzero_pd();
256 fjx1 = _mm_setzero_pd();
257 fjy1 = _mm_setzero_pd();
258 fjz1 = _mm_setzero_pd();
259 fjx2 = _mm_setzero_pd();
260 fjy2 = _mm_setzero_pd();
261 fjz2 = _mm_setzero_pd();
262
263 /**************************
264 * CALCULATE INTERACTIONS *
265 **************************/
266
267 /* COULOMB ELECTROSTATICS */
268 velec = _mm_mul_pd(qq00,rinv00);
269 felec = _mm_mul_pd(velec,rinvsq00);
270
271 /* Update potential sum for this i atom from the interaction with this j atom. */
272 velecsum = _mm_add_pd(velecsum,velec);
273
274 fscal = felec;
275
276 /* Calculate temporary vectorial force */
277 tx = _mm_mul_pd(fscal,dx00);
278 ty = _mm_mul_pd(fscal,dy00);
279 tz = _mm_mul_pd(fscal,dz00);
280
281 /* Update vectorial force */
282 fix0 = _mm_add_pd(fix0,tx);
283 fiy0 = _mm_add_pd(fiy0,ty);
284 fiz0 = _mm_add_pd(fiz0,tz);
285
286 fjx0 = _mm_add_pd(fjx0,tx);
287 fjy0 = _mm_add_pd(fjy0,ty);
288 fjz0 = _mm_add_pd(fjz0,tz);
289
290 /**************************
291 * CALCULATE INTERACTIONS *
292 **************************/
293
294 /* COULOMB ELECTROSTATICS */
295 velec = _mm_mul_pd(qq01,rinv01);
296 felec = _mm_mul_pd(velec,rinvsq01);
297
298 /* Update potential sum for this i atom from the interaction with this j atom. */
299 velecsum = _mm_add_pd(velecsum,velec);
300
301 fscal = felec;
302
303 /* Calculate temporary vectorial force */
304 tx = _mm_mul_pd(fscal,dx01);
305 ty = _mm_mul_pd(fscal,dy01);
306 tz = _mm_mul_pd(fscal,dz01);
307
308 /* Update vectorial force */
309 fix0 = _mm_add_pd(fix0,tx);
310 fiy0 = _mm_add_pd(fiy0,ty);
311 fiz0 = _mm_add_pd(fiz0,tz);
312
313 fjx1 = _mm_add_pd(fjx1,tx);
314 fjy1 = _mm_add_pd(fjy1,ty);
315 fjz1 = _mm_add_pd(fjz1,tz);
316
317 /**************************
318 * CALCULATE INTERACTIONS *
319 **************************/
320
321 /* COULOMB ELECTROSTATICS */
322 velec = _mm_mul_pd(qq02,rinv02);
323 felec = _mm_mul_pd(velec,rinvsq02);
324
325 /* Update potential sum for this i atom from the interaction with this j atom. */
326 velecsum = _mm_add_pd(velecsum,velec);
327
328 fscal = felec;
329
330 /* Calculate temporary vectorial force */
331 tx = _mm_mul_pd(fscal,dx02);
332 ty = _mm_mul_pd(fscal,dy02);
333 tz = _mm_mul_pd(fscal,dz02);
334
335 /* Update vectorial force */
336 fix0 = _mm_add_pd(fix0,tx);
337 fiy0 = _mm_add_pd(fiy0,ty);
338 fiz0 = _mm_add_pd(fiz0,tz);
339
340 fjx2 = _mm_add_pd(fjx2,tx);
341 fjy2 = _mm_add_pd(fjy2,ty);
342 fjz2 = _mm_add_pd(fjz2,tz);
343
344 /**************************
345 * CALCULATE INTERACTIONS *
346 **************************/
347
348 /* COULOMB ELECTROSTATICS */
349 velec = _mm_mul_pd(qq10,rinv10);
350 felec = _mm_mul_pd(velec,rinvsq10);
351
352 /* Update potential sum for this i atom from the interaction with this j atom. */
353 velecsum = _mm_add_pd(velecsum,velec);
354
355 fscal = felec;
356
357 /* Calculate temporary vectorial force */
358 tx = _mm_mul_pd(fscal,dx10);
359 ty = _mm_mul_pd(fscal,dy10);
360 tz = _mm_mul_pd(fscal,dz10);
361
362 /* Update vectorial force */
363 fix1 = _mm_add_pd(fix1,tx);
364 fiy1 = _mm_add_pd(fiy1,ty);
365 fiz1 = _mm_add_pd(fiz1,tz);
366
367 fjx0 = _mm_add_pd(fjx0,tx);
368 fjy0 = _mm_add_pd(fjy0,ty);
369 fjz0 = _mm_add_pd(fjz0,tz);
370
371 /**************************
372 * CALCULATE INTERACTIONS *
373 **************************/
374
375 /* COULOMB ELECTROSTATICS */
376 velec = _mm_mul_pd(qq11,rinv11);
377 felec = _mm_mul_pd(velec,rinvsq11);
378
379 /* Update potential sum for this i atom from the interaction with this j atom. */
380 velecsum = _mm_add_pd(velecsum,velec);
381
382 fscal = felec;
383
384 /* Calculate temporary vectorial force */
385 tx = _mm_mul_pd(fscal,dx11);
386 ty = _mm_mul_pd(fscal,dy11);
387 tz = _mm_mul_pd(fscal,dz11);
388
389 /* Update vectorial force */
390 fix1 = _mm_add_pd(fix1,tx);
391 fiy1 = _mm_add_pd(fiy1,ty);
392 fiz1 = _mm_add_pd(fiz1,tz);
393
394 fjx1 = _mm_add_pd(fjx1,tx);
395 fjy1 = _mm_add_pd(fjy1,ty);
396 fjz1 = _mm_add_pd(fjz1,tz);
397
398 /**************************
399 * CALCULATE INTERACTIONS *
400 **************************/
401
402 /* COULOMB ELECTROSTATICS */
403 velec = _mm_mul_pd(qq12,rinv12);
404 felec = _mm_mul_pd(velec,rinvsq12);
405
406 /* Update potential sum for this i atom from the interaction with this j atom. */
407 velecsum = _mm_add_pd(velecsum,velec);
408
409 fscal = felec;
410
411 /* Calculate temporary vectorial force */
412 tx = _mm_mul_pd(fscal,dx12);
413 ty = _mm_mul_pd(fscal,dy12);
414 tz = _mm_mul_pd(fscal,dz12);
415
416 /* Update vectorial force */
417 fix1 = _mm_add_pd(fix1,tx);
418 fiy1 = _mm_add_pd(fiy1,ty);
419 fiz1 = _mm_add_pd(fiz1,tz);
420
421 fjx2 = _mm_add_pd(fjx2,tx);
422 fjy2 = _mm_add_pd(fjy2,ty);
423 fjz2 = _mm_add_pd(fjz2,tz);
424
425 /**************************
426 * CALCULATE INTERACTIONS *
427 **************************/
428
429 /* COULOMB ELECTROSTATICS */
430 velec = _mm_mul_pd(qq20,rinv20);
431 felec = _mm_mul_pd(velec,rinvsq20);
432
433 /* Update potential sum for this i atom from the interaction with this j atom. */
434 velecsum = _mm_add_pd(velecsum,velec);
435
436 fscal = felec;
437
438 /* Calculate temporary vectorial force */
439 tx = _mm_mul_pd(fscal,dx20);
440 ty = _mm_mul_pd(fscal,dy20);
441 tz = _mm_mul_pd(fscal,dz20);
442
443 /* Update vectorial force */
444 fix2 = _mm_add_pd(fix2,tx);
445 fiy2 = _mm_add_pd(fiy2,ty);
446 fiz2 = _mm_add_pd(fiz2,tz);
447
448 fjx0 = _mm_add_pd(fjx0,tx);
449 fjy0 = _mm_add_pd(fjy0,ty);
450 fjz0 = _mm_add_pd(fjz0,tz);
451
452 /**************************
453 * CALCULATE INTERACTIONS *
454 **************************/
455
456 /* COULOMB ELECTROSTATICS */
457 velec = _mm_mul_pd(qq21,rinv21);
458 felec = _mm_mul_pd(velec,rinvsq21);
459
460 /* Update potential sum for this i atom from the interaction with this j atom. */
461 velecsum = _mm_add_pd(velecsum,velec);
462
463 fscal = felec;
464
465 /* Calculate temporary vectorial force */
466 tx = _mm_mul_pd(fscal,dx21);
467 ty = _mm_mul_pd(fscal,dy21);
468 tz = _mm_mul_pd(fscal,dz21);
469
470 /* Update vectorial force */
471 fix2 = _mm_add_pd(fix2,tx);
472 fiy2 = _mm_add_pd(fiy2,ty);
473 fiz2 = _mm_add_pd(fiz2,tz);
474
475 fjx1 = _mm_add_pd(fjx1,tx);
476 fjy1 = _mm_add_pd(fjy1,ty);
477 fjz1 = _mm_add_pd(fjz1,tz);
478
479 /**************************
480 * CALCULATE INTERACTIONS *
481 **************************/
482
483 /* COULOMB ELECTROSTATICS */
484 velec = _mm_mul_pd(qq22,rinv22);
485 felec = _mm_mul_pd(velec,rinvsq22);
486
487 /* Update potential sum for this i atom from the interaction with this j atom. */
488 velecsum = _mm_add_pd(velecsum,velec);
489
490 fscal = felec;
491
492 /* Calculate temporary vectorial force */
493 tx = _mm_mul_pd(fscal,dx22);
494 ty = _mm_mul_pd(fscal,dy22);
495 tz = _mm_mul_pd(fscal,dz22);
496
497 /* Update vectorial force */
498 fix2 = _mm_add_pd(fix2,tx);
499 fiy2 = _mm_add_pd(fiy2,ty);
500 fiz2 = _mm_add_pd(fiz2,tz);
501
502 fjx2 = _mm_add_pd(fjx2,tx);
503 fjy2 = _mm_add_pd(fjy2,ty);
504 fjz2 = _mm_add_pd(fjz2,tz);
505
506 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
507
508 /* Inner loop uses 252 flops */
509 }
510
511 if(jidx<j_index_end)
512 {
513
514 jnrA = jjnr[jidx];
515 j_coord_offsetA = DIM*jnrA;
516
517 /* load j atom coordinates */
518 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
519 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
520
521 /* Calculate displacement vector */
522 dx00 = _mm_sub_pd(ix0,jx0);
523 dy00 = _mm_sub_pd(iy0,jy0);
524 dz00 = _mm_sub_pd(iz0,jz0);
525 dx01 = _mm_sub_pd(ix0,jx1);
526 dy01 = _mm_sub_pd(iy0,jy1);
527 dz01 = _mm_sub_pd(iz0,jz1);
528 dx02 = _mm_sub_pd(ix0,jx2);
529 dy02 = _mm_sub_pd(iy0,jy2);
530 dz02 = _mm_sub_pd(iz0,jz2);
531 dx10 = _mm_sub_pd(ix1,jx0);
532 dy10 = _mm_sub_pd(iy1,jy0);
533 dz10 = _mm_sub_pd(iz1,jz0);
534 dx11 = _mm_sub_pd(ix1,jx1);
535 dy11 = _mm_sub_pd(iy1,jy1);
536 dz11 = _mm_sub_pd(iz1,jz1);
537 dx12 = _mm_sub_pd(ix1,jx2);
538 dy12 = _mm_sub_pd(iy1,jy2);
539 dz12 = _mm_sub_pd(iz1,jz2);
540 dx20 = _mm_sub_pd(ix2,jx0);
541 dy20 = _mm_sub_pd(iy2,jy0);
542 dz20 = _mm_sub_pd(iz2,jz0);
543 dx21 = _mm_sub_pd(ix2,jx1);
544 dy21 = _mm_sub_pd(iy2,jy1);
545 dz21 = _mm_sub_pd(iz2,jz1);
546 dx22 = _mm_sub_pd(ix2,jx2);
547 dy22 = _mm_sub_pd(iy2,jy2);
548 dz22 = _mm_sub_pd(iz2,jz2);
549
550 /* Calculate squared distance and things based on it */
551 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
552 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
553 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
554 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
555 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
556 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
557 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
558 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
559 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
560
561 rinv00 = gmx_mm_invsqrt_pd(rsq00);
562 rinv01 = gmx_mm_invsqrt_pd(rsq01);
563 rinv02 = gmx_mm_invsqrt_pd(rsq02);
564 rinv10 = gmx_mm_invsqrt_pd(rsq10);
565 rinv11 = gmx_mm_invsqrt_pd(rsq11);
566 rinv12 = gmx_mm_invsqrt_pd(rsq12);
567 rinv20 = gmx_mm_invsqrt_pd(rsq20);
568 rinv21 = gmx_mm_invsqrt_pd(rsq21);
569 rinv22 = gmx_mm_invsqrt_pd(rsq22);
570
571 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
572 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
573 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
574 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
575 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
576 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
577 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
578 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
579 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
580
581 fjx0 = _mm_setzero_pd();
582 fjy0 = _mm_setzero_pd();
583 fjz0 = _mm_setzero_pd();
584 fjx1 = _mm_setzero_pd();
585 fjy1 = _mm_setzero_pd();
586 fjz1 = _mm_setzero_pd();
587 fjx2 = _mm_setzero_pd();
588 fjy2 = _mm_setzero_pd();
589 fjz2 = _mm_setzero_pd();
590
591 /**************************
592 * CALCULATE INTERACTIONS *
593 **************************/
594
595 /* COULOMB ELECTROSTATICS */
596 velec = _mm_mul_pd(qq00,rinv00);
597 felec = _mm_mul_pd(velec,rinvsq00);
598
599 /* Update potential sum for this i atom from the interaction with this j atom. */
600 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
601 velecsum = _mm_add_pd(velecsum,velec);
602
603 fscal = felec;
604
605 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
606
607 /* Calculate temporary vectorial force */
608 tx = _mm_mul_pd(fscal,dx00);
609 ty = _mm_mul_pd(fscal,dy00);
610 tz = _mm_mul_pd(fscal,dz00);
611
612 /* Update vectorial force */
613 fix0 = _mm_add_pd(fix0,tx);
614 fiy0 = _mm_add_pd(fiy0,ty);
615 fiz0 = _mm_add_pd(fiz0,tz);
616
617 fjx0 = _mm_add_pd(fjx0,tx);
618 fjy0 = _mm_add_pd(fjy0,ty);
619 fjz0 = _mm_add_pd(fjz0,tz);
620
621 /**************************
622 * CALCULATE INTERACTIONS *
623 **************************/
624
625 /* COULOMB ELECTROSTATICS */
626 velec = _mm_mul_pd(qq01,rinv01);
627 felec = _mm_mul_pd(velec,rinvsq01);
628
629 /* Update potential sum for this i atom from the interaction with this j atom. */
630 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
631 velecsum = _mm_add_pd(velecsum,velec);
632
633 fscal = felec;
634
635 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
636
637 /* Calculate temporary vectorial force */
638 tx = _mm_mul_pd(fscal,dx01);
639 ty = _mm_mul_pd(fscal,dy01);
640 tz = _mm_mul_pd(fscal,dz01);
641
642 /* Update vectorial force */
643 fix0 = _mm_add_pd(fix0,tx);
644 fiy0 = _mm_add_pd(fiy0,ty);
645 fiz0 = _mm_add_pd(fiz0,tz);
646
647 fjx1 = _mm_add_pd(fjx1,tx);
648 fjy1 = _mm_add_pd(fjy1,ty);
649 fjz1 = _mm_add_pd(fjz1,tz);
650
651 /**************************
652 * CALCULATE INTERACTIONS *
653 **************************/
654
655 /* COULOMB ELECTROSTATICS */
656 velec = _mm_mul_pd(qq02,rinv02);
657 felec = _mm_mul_pd(velec,rinvsq02);
658
659 /* Update potential sum for this i atom from the interaction with this j atom. */
660 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
661 velecsum = _mm_add_pd(velecsum,velec);
662
663 fscal = felec;
664
665 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
666
667 /* Calculate temporary vectorial force */
668 tx = _mm_mul_pd(fscal,dx02);
669 ty = _mm_mul_pd(fscal,dy02);
670 tz = _mm_mul_pd(fscal,dz02);
671
672 /* Update vectorial force */
673 fix0 = _mm_add_pd(fix0,tx);
674 fiy0 = _mm_add_pd(fiy0,ty);
675 fiz0 = _mm_add_pd(fiz0,tz);
676
677 fjx2 = _mm_add_pd(fjx2,tx);
678 fjy2 = _mm_add_pd(fjy2,ty);
679 fjz2 = _mm_add_pd(fjz2,tz);
680
681 /**************************
682 * CALCULATE INTERACTIONS *
683 **************************/
684
685 /* COULOMB ELECTROSTATICS */
686 velec = _mm_mul_pd(qq10,rinv10);
687 felec = _mm_mul_pd(velec,rinvsq10);
688
689 /* Update potential sum for this i atom from the interaction with this j atom. */
690 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
691 velecsum = _mm_add_pd(velecsum,velec);
692
693 fscal = felec;
694
695 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
696
697 /* Calculate temporary vectorial force */
698 tx = _mm_mul_pd(fscal,dx10);
699 ty = _mm_mul_pd(fscal,dy10);
700 tz = _mm_mul_pd(fscal,dz10);
701
702 /* Update vectorial force */
703 fix1 = _mm_add_pd(fix1,tx);
704 fiy1 = _mm_add_pd(fiy1,ty);
705 fiz1 = _mm_add_pd(fiz1,tz);
706
707 fjx0 = _mm_add_pd(fjx0,tx);
708 fjy0 = _mm_add_pd(fjy0,ty);
709 fjz0 = _mm_add_pd(fjz0,tz);
710
711 /**************************
712 * CALCULATE INTERACTIONS *
713 **************************/
714
715 /* COULOMB ELECTROSTATICS */
716 velec = _mm_mul_pd(qq11,rinv11);
717 felec = _mm_mul_pd(velec,rinvsq11);
718
719 /* Update potential sum for this i atom from the interaction with this j atom. */
720 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
721 velecsum = _mm_add_pd(velecsum,velec);
722
723 fscal = felec;
724
725 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
726
727 /* Calculate temporary vectorial force */
728 tx = _mm_mul_pd(fscal,dx11);
729 ty = _mm_mul_pd(fscal,dy11);
730 tz = _mm_mul_pd(fscal,dz11);
731
732 /* Update vectorial force */
733 fix1 = _mm_add_pd(fix1,tx);
734 fiy1 = _mm_add_pd(fiy1,ty);
735 fiz1 = _mm_add_pd(fiz1,tz);
736
737 fjx1 = _mm_add_pd(fjx1,tx);
738 fjy1 = _mm_add_pd(fjy1,ty);
739 fjz1 = _mm_add_pd(fjz1,tz);
740
741 /**************************
742 * CALCULATE INTERACTIONS *
743 **************************/
744
745 /* COULOMB ELECTROSTATICS */
746 velec = _mm_mul_pd(qq12,rinv12);
747 felec = _mm_mul_pd(velec,rinvsq12);
748
749 /* Update potential sum for this i atom from the interaction with this j atom. */
750 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
751 velecsum = _mm_add_pd(velecsum,velec);
752
753 fscal = felec;
754
755 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
756
757 /* Calculate temporary vectorial force */
758 tx = _mm_mul_pd(fscal,dx12);
759 ty = _mm_mul_pd(fscal,dy12);
760 tz = _mm_mul_pd(fscal,dz12);
761
762 /* Update vectorial force */
763 fix1 = _mm_add_pd(fix1,tx);
764 fiy1 = _mm_add_pd(fiy1,ty);
765 fiz1 = _mm_add_pd(fiz1,tz);
766
767 fjx2 = _mm_add_pd(fjx2,tx);
768 fjy2 = _mm_add_pd(fjy2,ty);
769 fjz2 = _mm_add_pd(fjz2,tz);
770
771 /**************************
772 * CALCULATE INTERACTIONS *
773 **************************/
774
775 /* COULOMB ELECTROSTATICS */
776 velec = _mm_mul_pd(qq20,rinv20);
777 felec = _mm_mul_pd(velec,rinvsq20);
778
779 /* Update potential sum for this i atom from the interaction with this j atom. */
780 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
781 velecsum = _mm_add_pd(velecsum,velec);
782
783 fscal = felec;
784
785 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
786
787 /* Calculate temporary vectorial force */
788 tx = _mm_mul_pd(fscal,dx20);
789 ty = _mm_mul_pd(fscal,dy20);
790 tz = _mm_mul_pd(fscal,dz20);
791
792 /* Update vectorial force */
793 fix2 = _mm_add_pd(fix2,tx);
794 fiy2 = _mm_add_pd(fiy2,ty);
795 fiz2 = _mm_add_pd(fiz2,tz);
796
797 fjx0 = _mm_add_pd(fjx0,tx);
798 fjy0 = _mm_add_pd(fjy0,ty);
799 fjz0 = _mm_add_pd(fjz0,tz);
800
801 /**************************
802 * CALCULATE INTERACTIONS *
803 **************************/
804
805 /* COULOMB ELECTROSTATICS */
806 velec = _mm_mul_pd(qq21,rinv21);
807 felec = _mm_mul_pd(velec,rinvsq21);
808
809 /* Update potential sum for this i atom from the interaction with this j atom. */
810 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
811 velecsum = _mm_add_pd(velecsum,velec);
812
813 fscal = felec;
814
815 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
816
817 /* Calculate temporary vectorial force */
818 tx = _mm_mul_pd(fscal,dx21);
819 ty = _mm_mul_pd(fscal,dy21);
820 tz = _mm_mul_pd(fscal,dz21);
821
822 /* Update vectorial force */
823 fix2 = _mm_add_pd(fix2,tx);
824 fiy2 = _mm_add_pd(fiy2,ty);
825 fiz2 = _mm_add_pd(fiz2,tz);
826
827 fjx1 = _mm_add_pd(fjx1,tx);
828 fjy1 = _mm_add_pd(fjy1,ty);
829 fjz1 = _mm_add_pd(fjz1,tz);
830
831 /**************************
832 * CALCULATE INTERACTIONS *
833 **************************/
834
835 /* COULOMB ELECTROSTATICS */
836 velec = _mm_mul_pd(qq22,rinv22);
837 felec = _mm_mul_pd(velec,rinvsq22);
838
839 /* Update potential sum for this i atom from the interaction with this j atom. */
840 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
841 velecsum = _mm_add_pd(velecsum,velec);
842
843 fscal = felec;
844
845 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
846
847 /* Calculate temporary vectorial force */
848 tx = _mm_mul_pd(fscal,dx22);
849 ty = _mm_mul_pd(fscal,dy22);
850 tz = _mm_mul_pd(fscal,dz22);
851
852 /* Update vectorial force */
853 fix2 = _mm_add_pd(fix2,tx);
854 fiy2 = _mm_add_pd(fiy2,ty);
855 fiz2 = _mm_add_pd(fiz2,tz);
856
857 fjx2 = _mm_add_pd(fjx2,tx);
858 fjy2 = _mm_add_pd(fjy2,ty);
859 fjz2 = _mm_add_pd(fjz2,tz);
860
861 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
862
863 /* Inner loop uses 252 flops */
864 }
865
866 /* End of innermost loop */
867
868 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
869 f+i_coord_offset,fshift+i_shift_offset);
870
871 ggid = gid[iidx];
872 /* Update potential energies */
873 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
874
875 /* Increment number of inner iterations */
876 inneriter += j_index_end - j_index_start;
877
878 /* Outer loop uses 19 flops */
879 }
880
881 /* Increment number of outer iterations */
882 outeriter += nri;
883
884 /* Update outer/inner flops */
885
886 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*252);
887 }
888 /*
889 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW3W3_F_sse2_double
890 * Electrostatics interaction: Coulomb
891 * VdW interaction: None
892 * Geometry: Water3-Water3
893 * Calculate force/pot: Force
894 */
895 void
896 nb_kernel_ElecCoul_VdwNone_GeomW3W3_F_sse2_double
897 (t_nblist * gmx_restrict nlist,
898 rvec * gmx_restrict xx,
899 rvec * gmx_restrict ff,
900 t_forcerec * gmx_restrict fr,
901 t_mdatoms * gmx_restrict mdatoms,
902 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
903 t_nrnb * gmx_restrict nrnb)
904 {
905 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
906 * just 0 for non-waters.
907 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
908 * jnr indices corresponding to data put in the four positions in the SIMD register.
909 */
910 int i_shift_offset,i_coord_offset,outeriter,inneriter;
911 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
912 int jnrA,jnrB;
913 int j_coord_offsetA,j_coord_offsetB;
914 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
915 real rcutoff_scalar;
916 real *shiftvec,*fshift,*x,*f;
917 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
918 int vdwioffset0;
919 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
920 int vdwioffset1;
921 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
922 int vdwioffset2;
923 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
924 int vdwjidx0A,vdwjidx0B;
925 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
926 int vdwjidx1A,vdwjidx1B;
927 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
928 int vdwjidx2A,vdwjidx2B;
929 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
930 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
931 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
932 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
933 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
934 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
935 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
936 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
937 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
938 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
939 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
940 real *charge;
941 __m128d dummy_mask,cutoff_mask;
942 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
943 __m128d one = _mm_set1_pd(1.0);
944 __m128d two = _mm_set1_pd(2.0);
945 x = xx[0];
946 f = ff[0];
947
948 nri = nlist->nri;
949 iinr = nlist->iinr;
950 jindex = nlist->jindex;
951 jjnr = nlist->jjnr;
952 shiftidx = nlist->shift;
953 gid = nlist->gid;
954 shiftvec = fr->shift_vec[0];
955 fshift = fr->fshift[0];
956 facel = _mm_set1_pd(fr->epsfac);
957 charge = mdatoms->chargeA;
958
959 /* Setup water-specific parameters */
960 inr = nlist->iinr[0];
961 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
962 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
963 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
964
965 jq0 = _mm_set1_pd(charge[inr+0]);
966 jq1 = _mm_set1_pd(charge[inr+1]);
967 jq2 = _mm_set1_pd(charge[inr+2]);
968 qq00 = _mm_mul_pd(iq0,jq0);
969 qq01 = _mm_mul_pd(iq0,jq1);
970 qq02 = _mm_mul_pd(iq0,jq2);
971 qq10 = _mm_mul_pd(iq1,jq0);
972 qq11 = _mm_mul_pd(iq1,jq1);
973 qq12 = _mm_mul_pd(iq1,jq2);
974 qq20 = _mm_mul_pd(iq2,jq0);
975 qq21 = _mm_mul_pd(iq2,jq1);
976 qq22 = _mm_mul_pd(iq2,jq2);
977
978 /* Avoid stupid compiler warnings */
979 jnrA = jnrB = 0;
980 j_coord_offsetA = 0;
981 j_coord_offsetB = 0;
982
983 outeriter = 0;
984 inneriter = 0;
985
986 /* Start outer loop over neighborlists */
987 for(iidx=0; iidx<nri; iidx++)
988 {
989 /* Load shift vector for this list */
990 i_shift_offset = DIM*shiftidx[iidx];
991
992 /* Load limits for loop over neighbors */
993 j_index_start = jindex[iidx];
994 j_index_end = jindex[iidx+1];
995
996 /* Get outer coordinate index */
997 inr = iinr[iidx];
998 i_coord_offset = DIM*inr;
999
1000 /* Load i particle coords and add shift vector */
1001 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1002 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1003
1004 fix0 = _mm_setzero_pd();
1005 fiy0 = _mm_setzero_pd();
1006 fiz0 = _mm_setzero_pd();
1007 fix1 = _mm_setzero_pd();
1008 fiy1 = _mm_setzero_pd();
1009 fiz1 = _mm_setzero_pd();
1010 fix2 = _mm_setzero_pd();
1011 fiy2 = _mm_setzero_pd();
1012 fiz2 = _mm_setzero_pd();
1013
1014 /* Start inner kernel loop */
1015 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1016 {
1017
1018 /* Get j neighbor index, and coordinate index */
1019 jnrA = jjnr[jidx];
1020 jnrB = jjnr[jidx+1];
1021 j_coord_offsetA = DIM*jnrA;
1022 j_coord_offsetB = DIM*jnrB;
1023
1024 /* load j atom coordinates */
1025 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1026 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1027
1028 /* Calculate displacement vector */
1029 dx00 = _mm_sub_pd(ix0,jx0);
1030 dy00 = _mm_sub_pd(iy0,jy0);
1031 dz00 = _mm_sub_pd(iz0,jz0);
1032 dx01 = _mm_sub_pd(ix0,jx1);
1033 dy01 = _mm_sub_pd(iy0,jy1);
1034 dz01 = _mm_sub_pd(iz0,jz1);
1035 dx02 = _mm_sub_pd(ix0,jx2);
1036 dy02 = _mm_sub_pd(iy0,jy2);
1037 dz02 = _mm_sub_pd(iz0,jz2);
1038 dx10 = _mm_sub_pd(ix1,jx0);
1039 dy10 = _mm_sub_pd(iy1,jy0);
1040 dz10 = _mm_sub_pd(iz1,jz0);
1041 dx11 = _mm_sub_pd(ix1,jx1);
1042 dy11 = _mm_sub_pd(iy1,jy1);
1043 dz11 = _mm_sub_pd(iz1,jz1);
1044 dx12 = _mm_sub_pd(ix1,jx2);
1045 dy12 = _mm_sub_pd(iy1,jy2);
1046 dz12 = _mm_sub_pd(iz1,jz2);
1047 dx20 = _mm_sub_pd(ix2,jx0);
1048 dy20 = _mm_sub_pd(iy2,jy0);
1049 dz20 = _mm_sub_pd(iz2,jz0);
1050 dx21 = _mm_sub_pd(ix2,jx1);
1051 dy21 = _mm_sub_pd(iy2,jy1);
1052 dz21 = _mm_sub_pd(iz2,jz1);
1053 dx22 = _mm_sub_pd(ix2,jx2);
1054 dy22 = _mm_sub_pd(iy2,jy2);
1055 dz22 = _mm_sub_pd(iz2,jz2);
1056
1057 /* Calculate squared distance and things based on it */
1058 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1059 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1060 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1061 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1062 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1063 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1064 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1065 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1066 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1067
1068 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1069 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1070 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1071 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1072 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1073 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1074 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1075 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1076 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1077
1078 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1079 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1080 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1081 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1082 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1083 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1084 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1085 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1086 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1087
1088 fjx0 = _mm_setzero_pd();
1089 fjy0 = _mm_setzero_pd();
1090 fjz0 = _mm_setzero_pd();
1091 fjx1 = _mm_setzero_pd();
1092 fjy1 = _mm_setzero_pd();
1093 fjz1 = _mm_setzero_pd();
1094 fjx2 = _mm_setzero_pd();
1095 fjy2 = _mm_setzero_pd();
1096 fjz2 = _mm_setzero_pd();
1097
1098 /**************************
1099 * CALCULATE INTERACTIONS *
1100 **************************/
1101
1102 /* COULOMB ELECTROSTATICS */
1103 velec = _mm_mul_pd(qq00,rinv00);
1104 felec = _mm_mul_pd(velec,rinvsq00);
1105
1106 fscal = felec;
1107
1108 /* Calculate temporary vectorial force */
1109 tx = _mm_mul_pd(fscal,dx00);
1110 ty = _mm_mul_pd(fscal,dy00);
1111 tz = _mm_mul_pd(fscal,dz00);
1112
1113 /* Update vectorial force */
1114 fix0 = _mm_add_pd(fix0,tx);
1115 fiy0 = _mm_add_pd(fiy0,ty);
1116 fiz0 = _mm_add_pd(fiz0,tz);
1117
1118 fjx0 = _mm_add_pd(fjx0,tx);
1119 fjy0 = _mm_add_pd(fjy0,ty);
1120 fjz0 = _mm_add_pd(fjz0,tz);
1121
1122 /**************************
1123 * CALCULATE INTERACTIONS *
1124 **************************/
1125
1126 /* COULOMB ELECTROSTATICS */
1127 velec = _mm_mul_pd(qq01,rinv01);
1128 felec = _mm_mul_pd(velec,rinvsq01);
1129
1130 fscal = felec;
1131
1132 /* Calculate temporary vectorial force */
1133 tx = _mm_mul_pd(fscal,dx01);
1134 ty = _mm_mul_pd(fscal,dy01);
1135 tz = _mm_mul_pd(fscal,dz01);
1136
1137 /* Update vectorial force */
1138 fix0 = _mm_add_pd(fix0,tx);
1139 fiy0 = _mm_add_pd(fiy0,ty);
1140 fiz0 = _mm_add_pd(fiz0,tz);
1141
1142 fjx1 = _mm_add_pd(fjx1,tx);
1143 fjy1 = _mm_add_pd(fjy1,ty);
1144 fjz1 = _mm_add_pd(fjz1,tz);
1145
1146 /**************************
1147 * CALCULATE INTERACTIONS *
1148 **************************/
1149
1150 /* COULOMB ELECTROSTATICS */
1151 velec = _mm_mul_pd(qq02,rinv02);
1152 felec = _mm_mul_pd(velec,rinvsq02);
1153
1154 fscal = felec;
1155
1156 /* Calculate temporary vectorial force */
1157 tx = _mm_mul_pd(fscal,dx02);
1158 ty = _mm_mul_pd(fscal,dy02);
1159 tz = _mm_mul_pd(fscal,dz02);
1160
1161 /* Update vectorial force */
1162 fix0 = _mm_add_pd(fix0,tx);
1163 fiy0 = _mm_add_pd(fiy0,ty);
1164 fiz0 = _mm_add_pd(fiz0,tz);
1165
1166 fjx2 = _mm_add_pd(fjx2,tx);
1167 fjy2 = _mm_add_pd(fjy2,ty);
1168 fjz2 = _mm_add_pd(fjz2,tz);
1169
1170 /**************************
1171 * CALCULATE INTERACTIONS *
1172 **************************/
1173
1174 /* COULOMB ELECTROSTATICS */
1175 velec = _mm_mul_pd(qq10,rinv10);
1176 felec = _mm_mul_pd(velec,rinvsq10);
1177
1178 fscal = felec;
1179
1180 /* Calculate temporary vectorial force */
1181 tx = _mm_mul_pd(fscal,dx10);
1182 ty = _mm_mul_pd(fscal,dy10);
1183 tz = _mm_mul_pd(fscal,dz10);
1184
1185 /* Update vectorial force */
1186 fix1 = _mm_add_pd(fix1,tx);
1187 fiy1 = _mm_add_pd(fiy1,ty);
1188 fiz1 = _mm_add_pd(fiz1,tz);
1189
1190 fjx0 = _mm_add_pd(fjx0,tx);
1191 fjy0 = _mm_add_pd(fjy0,ty);
1192 fjz0 = _mm_add_pd(fjz0,tz);
1193
1194 /**************************
1195 * CALCULATE INTERACTIONS *
1196 **************************/
1197
1198 /* COULOMB ELECTROSTATICS */
1199 velec = _mm_mul_pd(qq11,rinv11);
1200 felec = _mm_mul_pd(velec,rinvsq11);
1201
1202 fscal = felec;
1203
1204 /* Calculate temporary vectorial force */
1205 tx = _mm_mul_pd(fscal,dx11);
1206 ty = _mm_mul_pd(fscal,dy11);
1207 tz = _mm_mul_pd(fscal,dz11);
1208
1209 /* Update vectorial force */
1210 fix1 = _mm_add_pd(fix1,tx);
1211 fiy1 = _mm_add_pd(fiy1,ty);
1212 fiz1 = _mm_add_pd(fiz1,tz);
1213
1214 fjx1 = _mm_add_pd(fjx1,tx);
1215 fjy1 = _mm_add_pd(fjy1,ty);
1216 fjz1 = _mm_add_pd(fjz1,tz);
1217
1218 /**************************
1219 * CALCULATE INTERACTIONS *
1220 **************************/
1221
1222 /* COULOMB ELECTROSTATICS */
1223 velec = _mm_mul_pd(qq12,rinv12);
1224 felec = _mm_mul_pd(velec,rinvsq12);
1225
1226 fscal = felec;
1227
1228 /* Calculate temporary vectorial force */
1229 tx = _mm_mul_pd(fscal,dx12);
1230 ty = _mm_mul_pd(fscal,dy12);
1231 tz = _mm_mul_pd(fscal,dz12);
1232
1233 /* Update vectorial force */
1234 fix1 = _mm_add_pd(fix1,tx);
1235 fiy1 = _mm_add_pd(fiy1,ty);
1236 fiz1 = _mm_add_pd(fiz1,tz);
1237
1238 fjx2 = _mm_add_pd(fjx2,tx);
1239 fjy2 = _mm_add_pd(fjy2,ty);
1240 fjz2 = _mm_add_pd(fjz2,tz);
1241
1242 /**************************
1243 * CALCULATE INTERACTIONS *
1244 **************************/
1245
1246 /* COULOMB ELECTROSTATICS */
1247 velec = _mm_mul_pd(qq20,rinv20);
1248 felec = _mm_mul_pd(velec,rinvsq20);
1249
1250 fscal = felec;
1251
1252 /* Calculate temporary vectorial force */
1253 tx = _mm_mul_pd(fscal,dx20);
1254 ty = _mm_mul_pd(fscal,dy20);
1255 tz = _mm_mul_pd(fscal,dz20);
1256
1257 /* Update vectorial force */
1258 fix2 = _mm_add_pd(fix2,tx);
1259 fiy2 = _mm_add_pd(fiy2,ty);
1260 fiz2 = _mm_add_pd(fiz2,tz);
1261
1262 fjx0 = _mm_add_pd(fjx0,tx);
1263 fjy0 = _mm_add_pd(fjy0,ty);
1264 fjz0 = _mm_add_pd(fjz0,tz);
1265
1266 /**************************
1267 * CALCULATE INTERACTIONS *
1268 **************************/
1269
1270 /* COULOMB ELECTROSTATICS */
1271 velec = _mm_mul_pd(qq21,rinv21);
1272 felec = _mm_mul_pd(velec,rinvsq21);
1273
1274 fscal = felec;
1275
1276 /* Calculate temporary vectorial force */
1277 tx = _mm_mul_pd(fscal,dx21);
1278 ty = _mm_mul_pd(fscal,dy21);
1279 tz = _mm_mul_pd(fscal,dz21);
1280
1281 /* Update vectorial force */
1282 fix2 = _mm_add_pd(fix2,tx);
1283 fiy2 = _mm_add_pd(fiy2,ty);
1284 fiz2 = _mm_add_pd(fiz2,tz);
1285
1286 fjx1 = _mm_add_pd(fjx1,tx);
1287 fjy1 = _mm_add_pd(fjy1,ty);
1288 fjz1 = _mm_add_pd(fjz1,tz);
1289
1290 /**************************
1291 * CALCULATE INTERACTIONS *
1292 **************************/
1293
1294 /* COULOMB ELECTROSTATICS */
1295 velec = _mm_mul_pd(qq22,rinv22);
1296 felec = _mm_mul_pd(velec,rinvsq22);
1297
1298 fscal = felec;
1299
1300 /* Calculate temporary vectorial force */
1301 tx = _mm_mul_pd(fscal,dx22);
1302 ty = _mm_mul_pd(fscal,dy22);
1303 tz = _mm_mul_pd(fscal,dz22);
1304
1305 /* Update vectorial force */
1306 fix2 = _mm_add_pd(fix2,tx);
1307 fiy2 = _mm_add_pd(fiy2,ty);
1308 fiz2 = _mm_add_pd(fiz2,tz);
1309
1310 fjx2 = _mm_add_pd(fjx2,tx);
1311 fjy2 = _mm_add_pd(fjy2,ty);
1312 fjz2 = _mm_add_pd(fjz2,tz);
1313
1314 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1315
1316 /* Inner loop uses 243 flops */
1317 }
1318
1319 if(jidx<j_index_end)
1320 {
1321
1322 jnrA = jjnr[jidx];
1323 j_coord_offsetA = DIM*jnrA;
1324
1325 /* load j atom coordinates */
1326 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1327 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1328
1329 /* Calculate displacement vector */
1330 dx00 = _mm_sub_pd(ix0,jx0);
1331 dy00 = _mm_sub_pd(iy0,jy0);
1332 dz00 = _mm_sub_pd(iz0,jz0);
1333 dx01 = _mm_sub_pd(ix0,jx1);
1334 dy01 = _mm_sub_pd(iy0,jy1);
1335 dz01 = _mm_sub_pd(iz0,jz1);
1336 dx02 = _mm_sub_pd(ix0,jx2);
1337 dy02 = _mm_sub_pd(iy0,jy2);
1338 dz02 = _mm_sub_pd(iz0,jz2);
1339 dx10 = _mm_sub_pd(ix1,jx0);
1340 dy10 = _mm_sub_pd(iy1,jy0);
1341 dz10 = _mm_sub_pd(iz1,jz0);
1342 dx11 = _mm_sub_pd(ix1,jx1);
1343 dy11 = _mm_sub_pd(iy1,jy1);
1344 dz11 = _mm_sub_pd(iz1,jz1);
1345 dx12 = _mm_sub_pd(ix1,jx2);
1346 dy12 = _mm_sub_pd(iy1,jy2);
1347 dz12 = _mm_sub_pd(iz1,jz2);
1348 dx20 = _mm_sub_pd(ix2,jx0);
1349 dy20 = _mm_sub_pd(iy2,jy0);
1350 dz20 = _mm_sub_pd(iz2,jz0);
1351 dx21 = _mm_sub_pd(ix2,jx1);
1352 dy21 = _mm_sub_pd(iy2,jy1);
1353 dz21 = _mm_sub_pd(iz2,jz1);
1354 dx22 = _mm_sub_pd(ix2,jx2);
1355 dy22 = _mm_sub_pd(iy2,jy2);
1356 dz22 = _mm_sub_pd(iz2,jz2);
1357
1358 /* Calculate squared distance and things based on it */
1359 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1360 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1361 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1362 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1363 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1364 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1365 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1366 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1367 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1368
1369 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1370 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1371 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1372 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1373 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1374 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1375 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1376 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1377 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1378
1379 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1380 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1381 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1382 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1383 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1384 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1385 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1386 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1387 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1388
1389 fjx0 = _mm_setzero_pd();
1390 fjy0 = _mm_setzero_pd();
1391 fjz0 = _mm_setzero_pd();
1392 fjx1 = _mm_setzero_pd();
1393 fjy1 = _mm_setzero_pd();
1394 fjz1 = _mm_setzero_pd();
1395 fjx2 = _mm_setzero_pd();
1396 fjy2 = _mm_setzero_pd();
1397 fjz2 = _mm_setzero_pd();
1398
1399 /**************************
1400 * CALCULATE INTERACTIONS *
1401 **************************/
1402
1403 /* COULOMB ELECTROSTATICS */
1404 velec = _mm_mul_pd(qq00,rinv00);
1405 felec = _mm_mul_pd(velec,rinvsq00);
1406
1407 fscal = felec;
1408
1409 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1410
1411 /* Calculate temporary vectorial force */
1412 tx = _mm_mul_pd(fscal,dx00);
1413 ty = _mm_mul_pd(fscal,dy00);
1414 tz = _mm_mul_pd(fscal,dz00);
1415
1416 /* Update vectorial force */
1417 fix0 = _mm_add_pd(fix0,tx);
1418 fiy0 = _mm_add_pd(fiy0,ty);
1419 fiz0 = _mm_add_pd(fiz0,tz);
1420
1421 fjx0 = _mm_add_pd(fjx0,tx);
1422 fjy0 = _mm_add_pd(fjy0,ty);
1423 fjz0 = _mm_add_pd(fjz0,tz);
1424
1425 /**************************
1426 * CALCULATE INTERACTIONS *
1427 **************************/
1428
1429 /* COULOMB ELECTROSTATICS */
1430 velec = _mm_mul_pd(qq01,rinv01);
1431 felec = _mm_mul_pd(velec,rinvsq01);
1432
1433 fscal = felec;
1434
1435 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1436
1437 /* Calculate temporary vectorial force */
1438 tx = _mm_mul_pd(fscal,dx01);
1439 ty = _mm_mul_pd(fscal,dy01);
1440 tz = _mm_mul_pd(fscal,dz01);
1441
1442 /* Update vectorial force */
1443 fix0 = _mm_add_pd(fix0,tx);
1444 fiy0 = _mm_add_pd(fiy0,ty);
1445 fiz0 = _mm_add_pd(fiz0,tz);
1446
1447 fjx1 = _mm_add_pd(fjx1,tx);
1448 fjy1 = _mm_add_pd(fjy1,ty);
1449 fjz1 = _mm_add_pd(fjz1,tz);
1450
1451 /**************************
1452 * CALCULATE INTERACTIONS *
1453 **************************/
1454
1455 /* COULOMB ELECTROSTATICS */
1456 velec = _mm_mul_pd(qq02,rinv02);
1457 felec = _mm_mul_pd(velec,rinvsq02);
1458
1459 fscal = felec;
1460
1461 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1462
1463 /* Calculate temporary vectorial force */
1464 tx = _mm_mul_pd(fscal,dx02);
1465 ty = _mm_mul_pd(fscal,dy02);
1466 tz = _mm_mul_pd(fscal,dz02);
1467
1468 /* Update vectorial force */
1469 fix0 = _mm_add_pd(fix0,tx);
1470 fiy0 = _mm_add_pd(fiy0,ty);
1471 fiz0 = _mm_add_pd(fiz0,tz);
1472
1473 fjx2 = _mm_add_pd(fjx2,tx);
1474 fjy2 = _mm_add_pd(fjy2,ty);
1475 fjz2 = _mm_add_pd(fjz2,tz);
1476
1477 /**************************
1478 * CALCULATE INTERACTIONS *
1479 **************************/
1480
1481 /* COULOMB ELECTROSTATICS */
1482 velec = _mm_mul_pd(qq10,rinv10);
1483 felec = _mm_mul_pd(velec,rinvsq10);
1484
1485 fscal = felec;
1486
1487 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1488
1489 /* Calculate temporary vectorial force */
1490 tx = _mm_mul_pd(fscal,dx10);
1491 ty = _mm_mul_pd(fscal,dy10);
1492 tz = _mm_mul_pd(fscal,dz10);
1493
1494 /* Update vectorial force */
1495 fix1 = _mm_add_pd(fix1,tx);
1496 fiy1 = _mm_add_pd(fiy1,ty);
1497 fiz1 = _mm_add_pd(fiz1,tz);
1498
1499 fjx0 = _mm_add_pd(fjx0,tx);
1500 fjy0 = _mm_add_pd(fjy0,ty);
1501 fjz0 = _mm_add_pd(fjz0,tz);
1502
1503 /**************************
1504 * CALCULATE INTERACTIONS *
1505 **************************/
1506
1507 /* COULOMB ELECTROSTATICS */
1508 velec = _mm_mul_pd(qq11,rinv11);
1509 felec = _mm_mul_pd(velec,rinvsq11);
1510
1511 fscal = felec;
1512
1513 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1514
1515 /* Calculate temporary vectorial force */
1516 tx = _mm_mul_pd(fscal,dx11);
1517 ty = _mm_mul_pd(fscal,dy11);
1518 tz = _mm_mul_pd(fscal,dz11);
1519
1520 /* Update vectorial force */
1521 fix1 = _mm_add_pd(fix1,tx);
1522 fiy1 = _mm_add_pd(fiy1,ty);
1523 fiz1 = _mm_add_pd(fiz1,tz);
1524
1525 fjx1 = _mm_add_pd(fjx1,tx);
1526 fjy1 = _mm_add_pd(fjy1,ty);
1527 fjz1 = _mm_add_pd(fjz1,tz);
1528
1529 /**************************
1530 * CALCULATE INTERACTIONS *
1531 **************************/
1532
1533 /* COULOMB ELECTROSTATICS */
1534 velec = _mm_mul_pd(qq12,rinv12);
1535 felec = _mm_mul_pd(velec,rinvsq12);
1536
1537 fscal = felec;
1538
1539 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1540
1541 /* Calculate temporary vectorial force */
1542 tx = _mm_mul_pd(fscal,dx12);
1543 ty = _mm_mul_pd(fscal,dy12);
1544 tz = _mm_mul_pd(fscal,dz12);
1545
1546 /* Update vectorial force */
1547 fix1 = _mm_add_pd(fix1,tx);
1548 fiy1 = _mm_add_pd(fiy1,ty);
1549 fiz1 = _mm_add_pd(fiz1,tz);
1550
1551 fjx2 = _mm_add_pd(fjx2,tx);
1552 fjy2 = _mm_add_pd(fjy2,ty);
1553 fjz2 = _mm_add_pd(fjz2,tz);
1554
1555 /**************************
1556 * CALCULATE INTERACTIONS *
1557 **************************/
1558
1559 /* COULOMB ELECTROSTATICS */
1560 velec = _mm_mul_pd(qq20,rinv20);
1561 felec = _mm_mul_pd(velec,rinvsq20);
1562
1563 fscal = felec;
1564
1565 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1566
1567 /* Calculate temporary vectorial force */
1568 tx = _mm_mul_pd(fscal,dx20);
1569 ty = _mm_mul_pd(fscal,dy20);
1570 tz = _mm_mul_pd(fscal,dz20);
1571
1572 /* Update vectorial force */
1573 fix2 = _mm_add_pd(fix2,tx);
1574 fiy2 = _mm_add_pd(fiy2,ty);
1575 fiz2 = _mm_add_pd(fiz2,tz);
1576
1577 fjx0 = _mm_add_pd(fjx0,tx);
1578 fjy0 = _mm_add_pd(fjy0,ty);
1579 fjz0 = _mm_add_pd(fjz0,tz);
1580
1581 /**************************
1582 * CALCULATE INTERACTIONS *
1583 **************************/
1584
1585 /* COULOMB ELECTROSTATICS */
1586 velec = _mm_mul_pd(qq21,rinv21);
1587 felec = _mm_mul_pd(velec,rinvsq21);
1588
1589 fscal = felec;
1590
1591 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1592
1593 /* Calculate temporary vectorial force */
1594 tx = _mm_mul_pd(fscal,dx21);
1595 ty = _mm_mul_pd(fscal,dy21);
1596 tz = _mm_mul_pd(fscal,dz21);
1597
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);
1602
1603 fjx1 = _mm_add_pd(fjx1,tx);
1604 fjy1 = _mm_add_pd(fjy1,ty);
1605 fjz1 = _mm_add_pd(fjz1,tz);
1606
1607 /**************************
1608 * CALCULATE INTERACTIONS *
1609 **************************/
1610
1611 /* COULOMB ELECTROSTATICS */
1612 velec = _mm_mul_pd(qq22,rinv22);
1613 felec = _mm_mul_pd(velec,rinvsq22);
1614
1615 fscal = felec;
1616
1617 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1618
1619 /* Calculate temporary vectorial force */
1620 tx = _mm_mul_pd(fscal,dx22);
1621 ty = _mm_mul_pd(fscal,dy22);
1622 tz = _mm_mul_pd(fscal,dz22);
1623
1624 /* Update vectorial force */
1625 fix2 = _mm_add_pd(fix2,tx);
1626 fiy2 = _mm_add_pd(fiy2,ty);
1627 fiz2 = _mm_add_pd(fiz2,tz);
1628
1629 fjx2 = _mm_add_pd(fjx2,tx);
1630 fjy2 = _mm_add_pd(fjy2,ty);
1631 fjz2 = _mm_add_pd(fjz2,tz);
1632
1633 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1634
1635 /* Inner loop uses 243 flops */
1636 }
1637
1638 /* End of innermost loop */
1639
1640 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1641 f+i_coord_offset,fshift+i_shift_offset);
1642
1643 /* Increment number of inner iterations */
1644 inneriter += j_index_end - j_index_start;
1645
1646 /* Outer loop uses 18 flops */
1647 }
1648
1649 /* Increment number of outer iterations */
1650 outeriter += nri;
1651
1652 /* Update outer/inner flops */
1653
1654 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*243);
1655 }
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