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Remove all unnecessary HAVE_CONFIG_H
[gromacs.git] / src / gromacs / gmxlib / nonbonded / nb_kernel_sse2_double / nb_kernel_ElecRFCut_VdwNone_GeomW3P1_sse2_double.c
blobb311f97bfc5d9b318c41c57e693e6567760a2dda
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_ElecRFCut_VdwNone_GeomW3P1_VF_sse2_double
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: None
54 * Geometry: Water3-Particle
55 * Calculate force/pot: PotentialAndForce
56 */
57 void
58 nb_kernel_ElecRFCut_VdwNone_GeomW3P1_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 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
89 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
90 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
91 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
92 real *charge;
93 __m128d dummy_mask,cutoff_mask;
94 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
95 __m128d one = _mm_set1_pd(1.0);
96 __m128d two = _mm_set1_pd(2.0);
97 x = xx[0];
98 f = ff[0];
99
100 nri = nlist->nri;
101 iinr = nlist->iinr;
102 jindex = nlist->jindex;
103 jjnr = nlist->jjnr;
104 shiftidx = nlist->shift;
105 gid = nlist->gid;
106 shiftvec = fr->shift_vec[0];
107 fshift = fr->fshift[0];
108 facel = _mm_set1_pd(fr->epsfac);
109 charge = mdatoms->chargeA;
110 krf = _mm_set1_pd(fr->ic->k_rf);
111 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
112 crf = _mm_set1_pd(fr->ic->c_rf);
113
114 /* Setup water-specific parameters */
115 inr = nlist->iinr[0];
116 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
117 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
118 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
119
120 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
121 rcutoff_scalar = fr->rcoulomb;
122 rcutoff = _mm_set1_pd(rcutoff_scalar);
123 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
124
125 /* Avoid stupid compiler warnings */
126 jnrA = jnrB = 0;
127 j_coord_offsetA = 0;
128 j_coord_offsetB = 0;
129
130 outeriter = 0;
131 inneriter = 0;
132
133 /* Start outer loop over neighborlists */
134 for(iidx=0; iidx<nri; iidx++)
135 {
136 /* Load shift vector for this list */
137 i_shift_offset = DIM*shiftidx[iidx];
138
139 /* Load limits for loop over neighbors */
140 j_index_start = jindex[iidx];
141 j_index_end = jindex[iidx+1];
142
143 /* Get outer coordinate index */
144 inr = iinr[iidx];
145 i_coord_offset = DIM*inr;
146
147 /* Load i particle coords and add shift vector */
148 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
149 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
150
151 fix0 = _mm_setzero_pd();
152 fiy0 = _mm_setzero_pd();
153 fiz0 = _mm_setzero_pd();
154 fix1 = _mm_setzero_pd();
155 fiy1 = _mm_setzero_pd();
156 fiz1 = _mm_setzero_pd();
157 fix2 = _mm_setzero_pd();
158 fiy2 = _mm_setzero_pd();
159 fiz2 = _mm_setzero_pd();
160
161 /* Reset potential sums */
162 velecsum = _mm_setzero_pd();
163
164 /* Start inner kernel loop */
165 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
166 {
167
168 /* Get j neighbor index, and coordinate index */
169 jnrA = jjnr[jidx];
170 jnrB = jjnr[jidx+1];
171 j_coord_offsetA = DIM*jnrA;
172 j_coord_offsetB = DIM*jnrB;
173
174 /* load j atom coordinates */
175 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
176 &jx0,&jy0,&jz0);
177
178 /* Calculate displacement vector */
179 dx00 = _mm_sub_pd(ix0,jx0);
180 dy00 = _mm_sub_pd(iy0,jy0);
181 dz00 = _mm_sub_pd(iz0,jz0);
182 dx10 = _mm_sub_pd(ix1,jx0);
183 dy10 = _mm_sub_pd(iy1,jy0);
184 dz10 = _mm_sub_pd(iz1,jz0);
185 dx20 = _mm_sub_pd(ix2,jx0);
186 dy20 = _mm_sub_pd(iy2,jy0);
187 dz20 = _mm_sub_pd(iz2,jz0);
188
189 /* Calculate squared distance and things based on it */
190 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
191 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
192 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
193
194 rinv00 = gmx_mm_invsqrt_pd(rsq00);
195 rinv10 = gmx_mm_invsqrt_pd(rsq10);
196 rinv20 = gmx_mm_invsqrt_pd(rsq20);
197
198 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
199 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
200 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
201
202 /* Load parameters for j particles */
203 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
204
205 fjx0 = _mm_setzero_pd();
206 fjy0 = _mm_setzero_pd();
207 fjz0 = _mm_setzero_pd();
208
209 /**************************
210 * CALCULATE INTERACTIONS *
211 **************************/
212
213 if (gmx_mm_any_lt(rsq00,rcutoff2))
214 {
215
216 /* Compute parameters for interactions between i and j atoms */
217 qq00 = _mm_mul_pd(iq0,jq0);
218
219 /* REACTION-FIELD ELECTROSTATICS */
220 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
221 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
222
223 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
224
225 /* Update potential sum for this i atom from the interaction with this j atom. */
226 velec = _mm_and_pd(velec,cutoff_mask);
227 velecsum = _mm_add_pd(velecsum,velec);
228
229 fscal = felec;
230
231 fscal = _mm_and_pd(fscal,cutoff_mask);
232
233 /* Calculate temporary vectorial force */
234 tx = _mm_mul_pd(fscal,dx00);
235 ty = _mm_mul_pd(fscal,dy00);
236 tz = _mm_mul_pd(fscal,dz00);
237
238 /* Update vectorial force */
239 fix0 = _mm_add_pd(fix0,tx);
240 fiy0 = _mm_add_pd(fiy0,ty);
241 fiz0 = _mm_add_pd(fiz0,tz);
242
243 fjx0 = _mm_add_pd(fjx0,tx);
244 fjy0 = _mm_add_pd(fjy0,ty);
245 fjz0 = _mm_add_pd(fjz0,tz);
246
247 }
248
249 /**************************
250 * CALCULATE INTERACTIONS *
251 **************************/
252
253 if (gmx_mm_any_lt(rsq10,rcutoff2))
254 {
255
256 /* Compute parameters for interactions between i and j atoms */
257 qq10 = _mm_mul_pd(iq1,jq0);
258
259 /* REACTION-FIELD ELECTROSTATICS */
260 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
261 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
262
263 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
264
265 /* Update potential sum for this i atom from the interaction with this j atom. */
266 velec = _mm_and_pd(velec,cutoff_mask);
267 velecsum = _mm_add_pd(velecsum,velec);
268
269 fscal = felec;
270
271 fscal = _mm_and_pd(fscal,cutoff_mask);
272
273 /* Calculate temporary vectorial force */
274 tx = _mm_mul_pd(fscal,dx10);
275 ty = _mm_mul_pd(fscal,dy10);
276 tz = _mm_mul_pd(fscal,dz10);
277
278 /* Update vectorial force */
279 fix1 = _mm_add_pd(fix1,tx);
280 fiy1 = _mm_add_pd(fiy1,ty);
281 fiz1 = _mm_add_pd(fiz1,tz);
282
283 fjx0 = _mm_add_pd(fjx0,tx);
284 fjy0 = _mm_add_pd(fjy0,ty);
285 fjz0 = _mm_add_pd(fjz0,tz);
286
287 }
288
289 /**************************
290 * CALCULATE INTERACTIONS *
291 **************************/
292
293 if (gmx_mm_any_lt(rsq20,rcutoff2))
294 {
295
296 /* Compute parameters for interactions between i and j atoms */
297 qq20 = _mm_mul_pd(iq2,jq0);
298
299 /* REACTION-FIELD ELECTROSTATICS */
300 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
301 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
302
303 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
304
305 /* Update potential sum for this i atom from the interaction with this j atom. */
306 velec = _mm_and_pd(velec,cutoff_mask);
307 velecsum = _mm_add_pd(velecsum,velec);
308
309 fscal = felec;
310
311 fscal = _mm_and_pd(fscal,cutoff_mask);
312
313 /* Calculate temporary vectorial force */
314 tx = _mm_mul_pd(fscal,dx20);
315 ty = _mm_mul_pd(fscal,dy20);
316 tz = _mm_mul_pd(fscal,dz20);
317
318 /* Update vectorial force */
319 fix2 = _mm_add_pd(fix2,tx);
320 fiy2 = _mm_add_pd(fiy2,ty);
321 fiz2 = _mm_add_pd(fiz2,tz);
322
323 fjx0 = _mm_add_pd(fjx0,tx);
324 fjy0 = _mm_add_pd(fjy0,ty);
325 fjz0 = _mm_add_pd(fjz0,tz);
326
327 }
328
329 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
330
331 /* Inner loop uses 111 flops */
332 }
333
334 if(jidx<j_index_end)
335 {
336
337 jnrA = jjnr[jidx];
338 j_coord_offsetA = DIM*jnrA;
339
340 /* load j atom coordinates */
341 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
342 &jx0,&jy0,&jz0);
343
344 /* Calculate displacement vector */
345 dx00 = _mm_sub_pd(ix0,jx0);
346 dy00 = _mm_sub_pd(iy0,jy0);
347 dz00 = _mm_sub_pd(iz0,jz0);
348 dx10 = _mm_sub_pd(ix1,jx0);
349 dy10 = _mm_sub_pd(iy1,jy0);
350 dz10 = _mm_sub_pd(iz1,jz0);
351 dx20 = _mm_sub_pd(ix2,jx0);
352 dy20 = _mm_sub_pd(iy2,jy0);
353 dz20 = _mm_sub_pd(iz2,jz0);
354
355 /* Calculate squared distance and things based on it */
356 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
357 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
358 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
359
360 rinv00 = gmx_mm_invsqrt_pd(rsq00);
361 rinv10 = gmx_mm_invsqrt_pd(rsq10);
362 rinv20 = gmx_mm_invsqrt_pd(rsq20);
363
364 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
365 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
366 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
367
368 /* Load parameters for j particles */
369 jq0 = _mm_load_sd(charge+jnrA+0);
370
371 fjx0 = _mm_setzero_pd();
372 fjy0 = _mm_setzero_pd();
373 fjz0 = _mm_setzero_pd();
374
375 /**************************
376 * CALCULATE INTERACTIONS *
377 **************************/
378
379 if (gmx_mm_any_lt(rsq00,rcutoff2))
380 {
381
382 /* Compute parameters for interactions between i and j atoms */
383 qq00 = _mm_mul_pd(iq0,jq0);
384
385 /* REACTION-FIELD ELECTROSTATICS */
386 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
387 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
388
389 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
390
391 /* Update potential sum for this i atom from the interaction with this j atom. */
392 velec = _mm_and_pd(velec,cutoff_mask);
393 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
394 velecsum = _mm_add_pd(velecsum,velec);
395
396 fscal = felec;
397
398 fscal = _mm_and_pd(fscal,cutoff_mask);
399
400 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
401
402 /* Calculate temporary vectorial force */
403 tx = _mm_mul_pd(fscal,dx00);
404 ty = _mm_mul_pd(fscal,dy00);
405 tz = _mm_mul_pd(fscal,dz00);
406
407 /* Update vectorial force */
408 fix0 = _mm_add_pd(fix0,tx);
409 fiy0 = _mm_add_pd(fiy0,ty);
410 fiz0 = _mm_add_pd(fiz0,tz);
411
412 fjx0 = _mm_add_pd(fjx0,tx);
413 fjy0 = _mm_add_pd(fjy0,ty);
414 fjz0 = _mm_add_pd(fjz0,tz);
415
416 }
417
418 /**************************
419 * CALCULATE INTERACTIONS *
420 **************************/
421
422 if (gmx_mm_any_lt(rsq10,rcutoff2))
423 {
424
425 /* Compute parameters for interactions between i and j atoms */
426 qq10 = _mm_mul_pd(iq1,jq0);
427
428 /* REACTION-FIELD ELECTROSTATICS */
429 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
430 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
431
432 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
433
434 /* Update potential sum for this i atom from the interaction with this j atom. */
435 velec = _mm_and_pd(velec,cutoff_mask);
436 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
437 velecsum = _mm_add_pd(velecsum,velec);
438
439 fscal = felec;
440
441 fscal = _mm_and_pd(fscal,cutoff_mask);
442
443 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
444
445 /* Calculate temporary vectorial force */
446 tx = _mm_mul_pd(fscal,dx10);
447 ty = _mm_mul_pd(fscal,dy10);
448 tz = _mm_mul_pd(fscal,dz10);
449
450 /* Update vectorial force */
451 fix1 = _mm_add_pd(fix1,tx);
452 fiy1 = _mm_add_pd(fiy1,ty);
453 fiz1 = _mm_add_pd(fiz1,tz);
454
455 fjx0 = _mm_add_pd(fjx0,tx);
456 fjy0 = _mm_add_pd(fjy0,ty);
457 fjz0 = _mm_add_pd(fjz0,tz);
458
459 }
460
461 /**************************
462 * CALCULATE INTERACTIONS *
463 **************************/
464
465 if (gmx_mm_any_lt(rsq20,rcutoff2))
466 {
467
468 /* Compute parameters for interactions between i and j atoms */
469 qq20 = _mm_mul_pd(iq2,jq0);
470
471 /* REACTION-FIELD ELECTROSTATICS */
472 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
473 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
474
475 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
476
477 /* Update potential sum for this i atom from the interaction with this j atom. */
478 velec = _mm_and_pd(velec,cutoff_mask);
479 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
480 velecsum = _mm_add_pd(velecsum,velec);
481
482 fscal = felec;
483
484 fscal = _mm_and_pd(fscal,cutoff_mask);
485
486 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
487
488 /* Calculate temporary vectorial force */
489 tx = _mm_mul_pd(fscal,dx20);
490 ty = _mm_mul_pd(fscal,dy20);
491 tz = _mm_mul_pd(fscal,dz20);
492
493 /* Update vectorial force */
494 fix2 = _mm_add_pd(fix2,tx);
495 fiy2 = _mm_add_pd(fiy2,ty);
496 fiz2 = _mm_add_pd(fiz2,tz);
497
498 fjx0 = _mm_add_pd(fjx0,tx);
499 fjy0 = _mm_add_pd(fjy0,ty);
500 fjz0 = _mm_add_pd(fjz0,tz);
501
502 }
503
504 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
505
506 /* Inner loop uses 111 flops */
507 }
508
509 /* End of innermost loop */
510
511 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
512 f+i_coord_offset,fshift+i_shift_offset);
513
514 ggid = gid[iidx];
515 /* Update potential energies */
516 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
517
518 /* Increment number of inner iterations */
519 inneriter += j_index_end - j_index_start;
520
521 /* Outer loop uses 19 flops */
522 }
523
524 /* Increment number of outer iterations */
525 outeriter += nri;
526
527 /* Update outer/inner flops */
528
529 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*19 + inneriter*111);
530 }
531 /*
532 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwNone_GeomW3P1_F_sse2_double
533 * Electrostatics interaction: ReactionField
534 * VdW interaction: None
535 * Geometry: Water3-Particle
536 * Calculate force/pot: Force
537 */
538 void
539 nb_kernel_ElecRFCut_VdwNone_GeomW3P1_F_sse2_double
540 (t_nblist * gmx_restrict nlist,
541 rvec * gmx_restrict xx,
542 rvec * gmx_restrict ff,
543 t_forcerec * gmx_restrict fr,
544 t_mdatoms * gmx_restrict mdatoms,
545 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
546 t_nrnb * gmx_restrict nrnb)
547 {
548 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
549 * just 0 for non-waters.
550 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
551 * jnr indices corresponding to data put in the four positions in the SIMD register.
552 */
553 int i_shift_offset,i_coord_offset,outeriter,inneriter;
554 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
555 int jnrA,jnrB;
556 int j_coord_offsetA,j_coord_offsetB;
557 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
558 real rcutoff_scalar;
559 real *shiftvec,*fshift,*x,*f;
560 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
561 int vdwioffset0;
562 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
563 int vdwioffset1;
564 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
565 int vdwioffset2;
566 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
567 int vdwjidx0A,vdwjidx0B;
568 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
569 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
570 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
571 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
572 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
573 real *charge;
574 __m128d dummy_mask,cutoff_mask;
575 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
576 __m128d one = _mm_set1_pd(1.0);
577 __m128d two = _mm_set1_pd(2.0);
578 x = xx[0];
579 f = ff[0];
580
581 nri = nlist->nri;
582 iinr = nlist->iinr;
583 jindex = nlist->jindex;
584 jjnr = nlist->jjnr;
585 shiftidx = nlist->shift;
586 gid = nlist->gid;
587 shiftvec = fr->shift_vec[0];
588 fshift = fr->fshift[0];
589 facel = _mm_set1_pd(fr->epsfac);
590 charge = mdatoms->chargeA;
591 krf = _mm_set1_pd(fr->ic->k_rf);
592 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
593 crf = _mm_set1_pd(fr->ic->c_rf);
594
595 /* Setup water-specific parameters */
596 inr = nlist->iinr[0];
597 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
598 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
599 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
600
601 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
602 rcutoff_scalar = fr->rcoulomb;
603 rcutoff = _mm_set1_pd(rcutoff_scalar);
604 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
605
606 /* Avoid stupid compiler warnings */
607 jnrA = jnrB = 0;
608 j_coord_offsetA = 0;
609 j_coord_offsetB = 0;
610
611 outeriter = 0;
612 inneriter = 0;
613
614 /* Start outer loop over neighborlists */
615 for(iidx=0; iidx<nri; iidx++)
616 {
617 /* Load shift vector for this list */
618 i_shift_offset = DIM*shiftidx[iidx];
619
620 /* Load limits for loop over neighbors */
621 j_index_start = jindex[iidx];
622 j_index_end = jindex[iidx+1];
623
624 /* Get outer coordinate index */
625 inr = iinr[iidx];
626 i_coord_offset = DIM*inr;
627
628 /* Load i particle coords and add shift vector */
629 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
630 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
631
632 fix0 = _mm_setzero_pd();
633 fiy0 = _mm_setzero_pd();
634 fiz0 = _mm_setzero_pd();
635 fix1 = _mm_setzero_pd();
636 fiy1 = _mm_setzero_pd();
637 fiz1 = _mm_setzero_pd();
638 fix2 = _mm_setzero_pd();
639 fiy2 = _mm_setzero_pd();
640 fiz2 = _mm_setzero_pd();
641
642 /* Start inner kernel loop */
643 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
644 {
645
646 /* Get j neighbor index, and coordinate index */
647 jnrA = jjnr[jidx];
648 jnrB = jjnr[jidx+1];
649 j_coord_offsetA = DIM*jnrA;
650 j_coord_offsetB = DIM*jnrB;
651
652 /* load j atom coordinates */
653 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
654 &jx0,&jy0,&jz0);
655
656 /* Calculate displacement vector */
657 dx00 = _mm_sub_pd(ix0,jx0);
658 dy00 = _mm_sub_pd(iy0,jy0);
659 dz00 = _mm_sub_pd(iz0,jz0);
660 dx10 = _mm_sub_pd(ix1,jx0);
661 dy10 = _mm_sub_pd(iy1,jy0);
662 dz10 = _mm_sub_pd(iz1,jz0);
663 dx20 = _mm_sub_pd(ix2,jx0);
664 dy20 = _mm_sub_pd(iy2,jy0);
665 dz20 = _mm_sub_pd(iz2,jz0);
666
667 /* Calculate squared distance and things based on it */
668 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
669 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
670 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
671
672 rinv00 = gmx_mm_invsqrt_pd(rsq00);
673 rinv10 = gmx_mm_invsqrt_pd(rsq10);
674 rinv20 = gmx_mm_invsqrt_pd(rsq20);
675
676 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
677 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
678 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
679
680 /* Load parameters for j particles */
681 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
682
683 fjx0 = _mm_setzero_pd();
684 fjy0 = _mm_setzero_pd();
685 fjz0 = _mm_setzero_pd();
686
687 /**************************
688 * CALCULATE INTERACTIONS *
689 **************************/
690
691 if (gmx_mm_any_lt(rsq00,rcutoff2))
692 {
693
694 /* Compute parameters for interactions between i and j atoms */
695 qq00 = _mm_mul_pd(iq0,jq0);
696
697 /* REACTION-FIELD ELECTROSTATICS */
698 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
699
700 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
701
702 fscal = felec;
703
704 fscal = _mm_and_pd(fscal,cutoff_mask);
705
706 /* Calculate temporary vectorial force */
707 tx = _mm_mul_pd(fscal,dx00);
708 ty = _mm_mul_pd(fscal,dy00);
709 tz = _mm_mul_pd(fscal,dz00);
710
711 /* Update vectorial force */
712 fix0 = _mm_add_pd(fix0,tx);
713 fiy0 = _mm_add_pd(fiy0,ty);
714 fiz0 = _mm_add_pd(fiz0,tz);
715
716 fjx0 = _mm_add_pd(fjx0,tx);
717 fjy0 = _mm_add_pd(fjy0,ty);
718 fjz0 = _mm_add_pd(fjz0,tz);
719
720 }
721
722 /**************************
723 * CALCULATE INTERACTIONS *
724 **************************/
725
726 if (gmx_mm_any_lt(rsq10,rcutoff2))
727 {
728
729 /* Compute parameters for interactions between i and j atoms */
730 qq10 = _mm_mul_pd(iq1,jq0);
731
732 /* REACTION-FIELD ELECTROSTATICS */
733 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
734
735 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
736
737 fscal = felec;
738
739 fscal = _mm_and_pd(fscal,cutoff_mask);
740
741 /* Calculate temporary vectorial force */
742 tx = _mm_mul_pd(fscal,dx10);
743 ty = _mm_mul_pd(fscal,dy10);
744 tz = _mm_mul_pd(fscal,dz10);
745
746 /* Update vectorial force */
747 fix1 = _mm_add_pd(fix1,tx);
748 fiy1 = _mm_add_pd(fiy1,ty);
749 fiz1 = _mm_add_pd(fiz1,tz);
750
751 fjx0 = _mm_add_pd(fjx0,tx);
752 fjy0 = _mm_add_pd(fjy0,ty);
753 fjz0 = _mm_add_pd(fjz0,tz);
754
755 }
756
757 /**************************
758 * CALCULATE INTERACTIONS *
759 **************************/
760
761 if (gmx_mm_any_lt(rsq20,rcutoff2))
762 {
763
764 /* Compute parameters for interactions between i and j atoms */
765 qq20 = _mm_mul_pd(iq2,jq0);
766
767 /* REACTION-FIELD ELECTROSTATICS */
768 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
769
770 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
771
772 fscal = felec;
773
774 fscal = _mm_and_pd(fscal,cutoff_mask);
775
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);
780
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);
785
786 fjx0 = _mm_add_pd(fjx0,tx);
787 fjy0 = _mm_add_pd(fjy0,ty);
788 fjz0 = _mm_add_pd(fjz0,tz);
789
790 }
791
792 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
793
794 /* Inner loop uses 93 flops */
795 }
796
797 if(jidx<j_index_end)
798 {
799
800 jnrA = jjnr[jidx];
801 j_coord_offsetA = DIM*jnrA;
802
803 /* load j atom coordinates */
804 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
805 &jx0,&jy0,&jz0);
806
807 /* Calculate displacement vector */
808 dx00 = _mm_sub_pd(ix0,jx0);
809 dy00 = _mm_sub_pd(iy0,jy0);
810 dz00 = _mm_sub_pd(iz0,jz0);
811 dx10 = _mm_sub_pd(ix1,jx0);
812 dy10 = _mm_sub_pd(iy1,jy0);
813 dz10 = _mm_sub_pd(iz1,jz0);
814 dx20 = _mm_sub_pd(ix2,jx0);
815 dy20 = _mm_sub_pd(iy2,jy0);
816 dz20 = _mm_sub_pd(iz2,jz0);
817
818 /* Calculate squared distance and things based on it */
819 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
820 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
821 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
822
823 rinv00 = gmx_mm_invsqrt_pd(rsq00);
824 rinv10 = gmx_mm_invsqrt_pd(rsq10);
825 rinv20 = gmx_mm_invsqrt_pd(rsq20);
826
827 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
828 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
829 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
830
831 /* Load parameters for j particles */
832 jq0 = _mm_load_sd(charge+jnrA+0);
833
834 fjx0 = _mm_setzero_pd();
835 fjy0 = _mm_setzero_pd();
836 fjz0 = _mm_setzero_pd();
837
838 /**************************
839 * CALCULATE INTERACTIONS *
840 **************************/
841
842 if (gmx_mm_any_lt(rsq00,rcutoff2))
843 {
844
845 /* Compute parameters for interactions between i and j atoms */
846 qq00 = _mm_mul_pd(iq0,jq0);
847
848 /* REACTION-FIELD ELECTROSTATICS */
849 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
850
851 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
852
853 fscal = felec;
854
855 fscal = _mm_and_pd(fscal,cutoff_mask);
856
857 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
858
859 /* Calculate temporary vectorial force */
860 tx = _mm_mul_pd(fscal,dx00);
861 ty = _mm_mul_pd(fscal,dy00);
862 tz = _mm_mul_pd(fscal,dz00);
863
864 /* Update vectorial force */
865 fix0 = _mm_add_pd(fix0,tx);
866 fiy0 = _mm_add_pd(fiy0,ty);
867 fiz0 = _mm_add_pd(fiz0,tz);
868
869 fjx0 = _mm_add_pd(fjx0,tx);
870 fjy0 = _mm_add_pd(fjy0,ty);
871 fjz0 = _mm_add_pd(fjz0,tz);
872
873 }
874
875 /**************************
876 * CALCULATE INTERACTIONS *
877 **************************/
878
879 if (gmx_mm_any_lt(rsq10,rcutoff2))
880 {
881
882 /* Compute parameters for interactions between i and j atoms */
883 qq10 = _mm_mul_pd(iq1,jq0);
884
885 /* REACTION-FIELD ELECTROSTATICS */
886 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
887
888 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
889
890 fscal = felec;
891
892 fscal = _mm_and_pd(fscal,cutoff_mask);
893
894 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
895
896 /* Calculate temporary vectorial force */
897 tx = _mm_mul_pd(fscal,dx10);
898 ty = _mm_mul_pd(fscal,dy10);
899 tz = _mm_mul_pd(fscal,dz10);
900
901 /* Update vectorial force */
902 fix1 = _mm_add_pd(fix1,tx);
903 fiy1 = _mm_add_pd(fiy1,ty);
904 fiz1 = _mm_add_pd(fiz1,tz);
905
906 fjx0 = _mm_add_pd(fjx0,tx);
907 fjy0 = _mm_add_pd(fjy0,ty);
908 fjz0 = _mm_add_pd(fjz0,tz);
909
910 }
911
912 /**************************
913 * CALCULATE INTERACTIONS *
914 **************************/
915
916 if (gmx_mm_any_lt(rsq20,rcutoff2))
917 {
918
919 /* Compute parameters for interactions between i and j atoms */
920 qq20 = _mm_mul_pd(iq2,jq0);
921
922 /* REACTION-FIELD ELECTROSTATICS */
923 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
924
925 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
926
927 fscal = felec;
928
929 fscal = _mm_and_pd(fscal,cutoff_mask);
930
931 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
932
933 /* Calculate temporary vectorial force */
934 tx = _mm_mul_pd(fscal,dx20);
935 ty = _mm_mul_pd(fscal,dy20);
936 tz = _mm_mul_pd(fscal,dz20);
937
938 /* Update vectorial force */
939 fix2 = _mm_add_pd(fix2,tx);
940 fiy2 = _mm_add_pd(fiy2,ty);
941 fiz2 = _mm_add_pd(fiz2,tz);
942
943 fjx0 = _mm_add_pd(fjx0,tx);
944 fjy0 = _mm_add_pd(fjy0,ty);
945 fjz0 = _mm_add_pd(fjz0,tz);
946
947 }
948
949 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
950
951 /* Inner loop uses 93 flops */
952 }
953
954 /* End of innermost loop */
955
956 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
957 f+i_coord_offset,fshift+i_shift_offset);
958
959 /* Increment number of inner iterations */
960 inneriter += j_index_end - j_index_start;
961
962 /* Outer loop uses 18 flops */
963 }
964
965 /* Increment number of outer iterations */
966 outeriter += nri;
967
968 /* Update outer/inner flops */
969
970 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*18 + inneriter*93);
971 }
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