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Double precision SSE2 kernels
[gromacs.git] / src / gmxlib / nonbonded / nb_kernel_sse2_double / nb_kernel_ElecCoul_VdwNone_GeomW3P1_sse2_double.c
blob605cd895e2e857eb34c9e0bc6835a59799c30b37
1 /*
2 * Note: this file was generated by the Gromacs sse2_double kernel generator.
3 *
4 * This source code is part of
5 *
6 * G R O M A C S
7 *
8 * Copyright (c) 2001-2012, The GROMACS Development Team
9 *
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
13 *
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
17 * later version.
18 *
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.
21 */
22 #ifdef HAVE_CONFIG_H
23 #include <config.h>
24 #endif
25
26 #include <math.h>
27
28 #include "../nb_kernel.h"
29 #include "types/simple.h"
30 #include "vec.h"
31 #include "nrnb.h"
32
33 #include "gmx_math_x86_sse2_double.h"
34 #include "kernelutil_x86_sse2_double.h"
35
36 /*
37 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW3P1_VF_sse2_double
38 * Electrostatics interaction: Coulomb
39 * VdW interaction: None
40 * Geometry: Water3-Particle
41 * Calculate force/pot: PotentialAndForce
42 */
43 void
44 nb_kernel_ElecCoul_VdwNone_GeomW3P1_VF_sse2_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)
52 {
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.
57 */
58 int i_shift_offset,i_coord_offset,outeriter,inneriter;
59 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
60 int jnrA,jnrB;
61 int j_coord_offsetA,j_coord_offsetB;
62 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
63 real rcutoff_scalar;
64 real *shiftvec,*fshift,*x,*f;
65 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
66 int vdwioffset0;
67 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
68 int vdwioffset1;
69 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
70 int vdwioffset2;
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 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
75 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
76 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
77 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
78 real *charge;
79 __m128d dummy_mask,cutoff_mask;
80 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
81 __m128d one = _mm_set1_pd(1.0);
82 __m128d two = _mm_set1_pd(2.0);
83 x = xx[0];
84 f = ff[0];
85
86 nri = nlist->nri;
87 iinr = nlist->iinr;
88 jindex = nlist->jindex;
89 jjnr = nlist->jjnr;
90 shiftidx = nlist->shift;
91 gid = nlist->gid;
92 shiftvec = fr->shift_vec[0];
93 fshift = fr->fshift[0];
94 facel = _mm_set1_pd(fr->epsfac);
95 charge = mdatoms->chargeA;
96
97 /* Setup water-specific parameters */
98 inr = nlist->iinr[0];
99 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
100 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
101 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
102
103 /* Avoid stupid compiler warnings */
104 jnrA = jnrB = 0;
105 j_coord_offsetA = 0;
106 j_coord_offsetB = 0;
107
108 outeriter = 0;
109 inneriter = 0;
110
111 /* Start outer loop over neighborlists */
112 for(iidx=0; iidx<nri; iidx++)
113 {
114 /* Load shift vector for this list */
115 i_shift_offset = DIM*shiftidx[iidx];
116
117 /* Load limits for loop over neighbors */
118 j_index_start = jindex[iidx];
119 j_index_end = jindex[iidx+1];
120
121 /* Get outer coordinate index */
122 inr = iinr[iidx];
123 i_coord_offset = DIM*inr;
124
125 /* Load i particle coords and add shift vector */
126 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
127 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
128
129 fix0 = _mm_setzero_pd();
130 fiy0 = _mm_setzero_pd();
131 fiz0 = _mm_setzero_pd();
132 fix1 = _mm_setzero_pd();
133 fiy1 = _mm_setzero_pd();
134 fiz1 = _mm_setzero_pd();
135 fix2 = _mm_setzero_pd();
136 fiy2 = _mm_setzero_pd();
137 fiz2 = _mm_setzero_pd();
138
139 /* Reset potential sums */
140 velecsum = _mm_setzero_pd();
141
142 /* Start inner kernel loop */
143 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
144 {
145
146 /* Get j neighbor index, and coordinate index */
147 jnrA = jjnr[jidx];
148 jnrB = jjnr[jidx+1];
149 j_coord_offsetA = DIM*jnrA;
150 j_coord_offsetB = DIM*jnrB;
151
152 /* load j atom coordinates */
153 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
154 &jx0,&jy0,&jz0);
155
156 /* Calculate displacement vector */
157 dx00 = _mm_sub_pd(ix0,jx0);
158 dy00 = _mm_sub_pd(iy0,jy0);
159 dz00 = _mm_sub_pd(iz0,jz0);
160 dx10 = _mm_sub_pd(ix1,jx0);
161 dy10 = _mm_sub_pd(iy1,jy0);
162 dz10 = _mm_sub_pd(iz1,jz0);
163 dx20 = _mm_sub_pd(ix2,jx0);
164 dy20 = _mm_sub_pd(iy2,jy0);
165 dz20 = _mm_sub_pd(iz2,jz0);
166
167 /* Calculate squared distance and things based on it */
168 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
169 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
170 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
171
172 rinv00 = gmx_mm_invsqrt_pd(rsq00);
173 rinv10 = gmx_mm_invsqrt_pd(rsq10);
174 rinv20 = gmx_mm_invsqrt_pd(rsq20);
175
176 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
177 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
178 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
179
180 /* Load parameters for j particles */
181 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
182
183 fjx0 = _mm_setzero_pd();
184 fjy0 = _mm_setzero_pd();
185 fjz0 = _mm_setzero_pd();
186
187 /**************************
188 * CALCULATE INTERACTIONS *
189 **************************/
190
191 /* Compute parameters for interactions between i and j atoms */
192 qq00 = _mm_mul_pd(iq0,jq0);
193
194 /* COULOMB ELECTROSTATICS */
195 velec = _mm_mul_pd(qq00,rinv00);
196 felec = _mm_mul_pd(velec,rinvsq00);
197
198 /* Update potential sum for this i atom from the interaction with this j atom. */
199 velecsum = _mm_add_pd(velecsum,velec);
200
201 fscal = felec;
202
203 /* Calculate temporary vectorial force */
204 tx = _mm_mul_pd(fscal,dx00);
205 ty = _mm_mul_pd(fscal,dy00);
206 tz = _mm_mul_pd(fscal,dz00);
207
208 /* Update vectorial force */
209 fix0 = _mm_add_pd(fix0,tx);
210 fiy0 = _mm_add_pd(fiy0,ty);
211 fiz0 = _mm_add_pd(fiz0,tz);
212
213 fjx0 = _mm_add_pd(fjx0,tx);
214 fjy0 = _mm_add_pd(fjy0,ty);
215 fjz0 = _mm_add_pd(fjz0,tz);
216
217 /**************************
218 * CALCULATE INTERACTIONS *
219 **************************/
220
221 /* Compute parameters for interactions between i and j atoms */
222 qq10 = _mm_mul_pd(iq1,jq0);
223
224 /* COULOMB ELECTROSTATICS */
225 velec = _mm_mul_pd(qq10,rinv10);
226 felec = _mm_mul_pd(velec,rinvsq10);
227
228 /* Update potential sum for this i atom from the interaction with this j atom. */
229 velecsum = _mm_add_pd(velecsum,velec);
230
231 fscal = felec;
232
233 /* Calculate temporary vectorial force */
234 tx = _mm_mul_pd(fscal,dx10);
235 ty = _mm_mul_pd(fscal,dy10);
236 tz = _mm_mul_pd(fscal,dz10);
237
238 /* Update vectorial force */
239 fix1 = _mm_add_pd(fix1,tx);
240 fiy1 = _mm_add_pd(fiy1,ty);
241 fiz1 = _mm_add_pd(fiz1,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 * CALCULATE INTERACTIONS *
249 **************************/
250
251 /* Compute parameters for interactions between i and j atoms */
252 qq20 = _mm_mul_pd(iq2,jq0);
253
254 /* COULOMB ELECTROSTATICS */
255 velec = _mm_mul_pd(qq20,rinv20);
256 felec = _mm_mul_pd(velec,rinvsq20);
257
258 /* Update potential sum for this i atom from the interaction with this j atom. */
259 velecsum = _mm_add_pd(velecsum,velec);
260
261 fscal = felec;
262
263 /* Calculate temporary vectorial force */
264 tx = _mm_mul_pd(fscal,dx20);
265 ty = _mm_mul_pd(fscal,dy20);
266 tz = _mm_mul_pd(fscal,dz20);
267
268 /* Update vectorial force */
269 fix2 = _mm_add_pd(fix2,tx);
270 fiy2 = _mm_add_pd(fiy2,ty);
271 fiz2 = _mm_add_pd(fiz2,tz);
272
273 fjx0 = _mm_add_pd(fjx0,tx);
274 fjy0 = _mm_add_pd(fjy0,ty);
275 fjz0 = _mm_add_pd(fjz0,tz);
276
277 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
278
279 /* Inner loop uses 87 flops */
280 }
281
282 if(jidx<j_index_end)
283 {
284
285 jnrA = jjnr[jidx];
286 j_coord_offsetA = DIM*jnrA;
287
288 /* load j atom coordinates */
289 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
290 &jx0,&jy0,&jz0);
291
292 /* Calculate displacement vector */
293 dx00 = _mm_sub_pd(ix0,jx0);
294 dy00 = _mm_sub_pd(iy0,jy0);
295 dz00 = _mm_sub_pd(iz0,jz0);
296 dx10 = _mm_sub_pd(ix1,jx0);
297 dy10 = _mm_sub_pd(iy1,jy0);
298 dz10 = _mm_sub_pd(iz1,jz0);
299 dx20 = _mm_sub_pd(ix2,jx0);
300 dy20 = _mm_sub_pd(iy2,jy0);
301 dz20 = _mm_sub_pd(iz2,jz0);
302
303 /* Calculate squared distance and things based on it */
304 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
305 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
306 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
307
308 rinv00 = gmx_mm_invsqrt_pd(rsq00);
309 rinv10 = gmx_mm_invsqrt_pd(rsq10);
310 rinv20 = gmx_mm_invsqrt_pd(rsq20);
311
312 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
313 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
314 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
315
316 /* Load parameters for j particles */
317 jq0 = _mm_load_sd(charge+jnrA+0);
318
319 fjx0 = _mm_setzero_pd();
320 fjy0 = _mm_setzero_pd();
321 fjz0 = _mm_setzero_pd();
322
323 /**************************
324 * CALCULATE INTERACTIONS *
325 **************************/
326
327 /* Compute parameters for interactions between i and j atoms */
328 qq00 = _mm_mul_pd(iq0,jq0);
329
330 /* COULOMB ELECTROSTATICS */
331 velec = _mm_mul_pd(qq00,rinv00);
332 felec = _mm_mul_pd(velec,rinvsq00);
333
334 /* Update potential sum for this i atom from the interaction with this j atom. */
335 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
336 velecsum = _mm_add_pd(velecsum,velec);
337
338 fscal = felec;
339
340 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
341
342 /* Calculate temporary vectorial force */
343 tx = _mm_mul_pd(fscal,dx00);
344 ty = _mm_mul_pd(fscal,dy00);
345 tz = _mm_mul_pd(fscal,dz00);
346
347 /* Update vectorial force */
348 fix0 = _mm_add_pd(fix0,tx);
349 fiy0 = _mm_add_pd(fiy0,ty);
350 fiz0 = _mm_add_pd(fiz0,tz);
351
352 fjx0 = _mm_add_pd(fjx0,tx);
353 fjy0 = _mm_add_pd(fjy0,ty);
354 fjz0 = _mm_add_pd(fjz0,tz);
355
356 /**************************
357 * CALCULATE INTERACTIONS *
358 **************************/
359
360 /* Compute parameters for interactions between i and j atoms */
361 qq10 = _mm_mul_pd(iq1,jq0);
362
363 /* COULOMB ELECTROSTATICS */
364 velec = _mm_mul_pd(qq10,rinv10);
365 felec = _mm_mul_pd(velec,rinvsq10);
366
367 /* Update potential sum for this i atom from the interaction with this j atom. */
368 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
369 velecsum = _mm_add_pd(velecsum,velec);
370
371 fscal = felec;
372
373 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
374
375 /* Calculate temporary vectorial force */
376 tx = _mm_mul_pd(fscal,dx10);
377 ty = _mm_mul_pd(fscal,dy10);
378 tz = _mm_mul_pd(fscal,dz10);
379
380 /* Update vectorial force */
381 fix1 = _mm_add_pd(fix1,tx);
382 fiy1 = _mm_add_pd(fiy1,ty);
383 fiz1 = _mm_add_pd(fiz1,tz);
384
385 fjx0 = _mm_add_pd(fjx0,tx);
386 fjy0 = _mm_add_pd(fjy0,ty);
387 fjz0 = _mm_add_pd(fjz0,tz);
388
389 /**************************
390 * CALCULATE INTERACTIONS *
391 **************************/
392
393 /* Compute parameters for interactions between i and j atoms */
394 qq20 = _mm_mul_pd(iq2,jq0);
395
396 /* COULOMB ELECTROSTATICS */
397 velec = _mm_mul_pd(qq20,rinv20);
398 felec = _mm_mul_pd(velec,rinvsq20);
399
400 /* Update potential sum for this i atom from the interaction with this j atom. */
401 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
402 velecsum = _mm_add_pd(velecsum,velec);
403
404 fscal = felec;
405
406 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
407
408 /* Calculate temporary vectorial force */
409 tx = _mm_mul_pd(fscal,dx20);
410 ty = _mm_mul_pd(fscal,dy20);
411 tz = _mm_mul_pd(fscal,dz20);
412
413 /* Update vectorial force */
414 fix2 = _mm_add_pd(fix2,tx);
415 fiy2 = _mm_add_pd(fiy2,ty);
416 fiz2 = _mm_add_pd(fiz2,tz);
417
418 fjx0 = _mm_add_pd(fjx0,tx);
419 fjy0 = _mm_add_pd(fjy0,ty);
420 fjz0 = _mm_add_pd(fjz0,tz);
421
422 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
423
424 /* Inner loop uses 87 flops */
425 }
426
427 /* End of innermost loop */
428
429 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
430 f+i_coord_offset,fshift+i_shift_offset);
431
432 ggid = gid[iidx];
433 /* Update potential energies */
434 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
435
436 /* Increment number of inner iterations */
437 inneriter += j_index_end - j_index_start;
438
439 /* Outer loop uses 19 flops */
440 }
441
442 /* Increment number of outer iterations */
443 outeriter += nri;
444
445 /* Update outer/inner flops */
446
447 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*19 + inneriter*87);
448 }
449 /*
450 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW3P1_F_sse2_double
451 * Electrostatics interaction: Coulomb
452 * VdW interaction: None
453 * Geometry: Water3-Particle
454 * Calculate force/pot: Force
455 */
456 void
457 nb_kernel_ElecCoul_VdwNone_GeomW3P1_F_sse2_double
458 (t_nblist * gmx_restrict nlist,
459 rvec * gmx_restrict xx,
460 rvec * gmx_restrict ff,
461 t_forcerec * gmx_restrict fr,
462 t_mdatoms * gmx_restrict mdatoms,
463 nb_kernel_data_t * gmx_restrict kernel_data,
464 t_nrnb * gmx_restrict nrnb)
465 {
466 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
467 * just 0 for non-waters.
468 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
469 * jnr indices corresponding to data put in the four positions in the SIMD register.
470 */
471 int i_shift_offset,i_coord_offset,outeriter,inneriter;
472 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
473 int jnrA,jnrB;
474 int j_coord_offsetA,j_coord_offsetB;
475 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
476 real rcutoff_scalar;
477 real *shiftvec,*fshift,*x,*f;
478 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
479 int vdwioffset0;
480 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
481 int vdwioffset1;
482 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
483 int vdwioffset2;
484 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
485 int vdwjidx0A,vdwjidx0B;
486 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
487 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
488 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
489 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
490 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
491 real *charge;
492 __m128d dummy_mask,cutoff_mask;
493 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
494 __m128d one = _mm_set1_pd(1.0);
495 __m128d two = _mm_set1_pd(2.0);
496 x = xx[0];
497 f = ff[0];
498
499 nri = nlist->nri;
500 iinr = nlist->iinr;
501 jindex = nlist->jindex;
502 jjnr = nlist->jjnr;
503 shiftidx = nlist->shift;
504 gid = nlist->gid;
505 shiftvec = fr->shift_vec[0];
506 fshift = fr->fshift[0];
507 facel = _mm_set1_pd(fr->epsfac);
508 charge = mdatoms->chargeA;
509
510 /* Setup water-specific parameters */
511 inr = nlist->iinr[0];
512 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
513 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
514 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
515
516 /* Avoid stupid compiler warnings */
517 jnrA = jnrB = 0;
518 j_coord_offsetA = 0;
519 j_coord_offsetB = 0;
520
521 outeriter = 0;
522 inneriter = 0;
523
524 /* Start outer loop over neighborlists */
525 for(iidx=0; iidx<nri; iidx++)
526 {
527 /* Load shift vector for this list */
528 i_shift_offset = DIM*shiftidx[iidx];
529
530 /* Load limits for loop over neighbors */
531 j_index_start = jindex[iidx];
532 j_index_end = jindex[iidx+1];
533
534 /* Get outer coordinate index */
535 inr = iinr[iidx];
536 i_coord_offset = DIM*inr;
537
538 /* Load i particle coords and add shift vector */
539 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
540 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
541
542 fix0 = _mm_setzero_pd();
543 fiy0 = _mm_setzero_pd();
544 fiz0 = _mm_setzero_pd();
545 fix1 = _mm_setzero_pd();
546 fiy1 = _mm_setzero_pd();
547 fiz1 = _mm_setzero_pd();
548 fix2 = _mm_setzero_pd();
549 fiy2 = _mm_setzero_pd();
550 fiz2 = _mm_setzero_pd();
551
552 /* Start inner kernel loop */
553 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
554 {
555
556 /* Get j neighbor index, and coordinate index */
557 jnrA = jjnr[jidx];
558 jnrB = jjnr[jidx+1];
559 j_coord_offsetA = DIM*jnrA;
560 j_coord_offsetB = DIM*jnrB;
561
562 /* load j atom coordinates */
563 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
564 &jx0,&jy0,&jz0);
565
566 /* Calculate displacement vector */
567 dx00 = _mm_sub_pd(ix0,jx0);
568 dy00 = _mm_sub_pd(iy0,jy0);
569 dz00 = _mm_sub_pd(iz0,jz0);
570 dx10 = _mm_sub_pd(ix1,jx0);
571 dy10 = _mm_sub_pd(iy1,jy0);
572 dz10 = _mm_sub_pd(iz1,jz0);
573 dx20 = _mm_sub_pd(ix2,jx0);
574 dy20 = _mm_sub_pd(iy2,jy0);
575 dz20 = _mm_sub_pd(iz2,jz0);
576
577 /* Calculate squared distance and things based on it */
578 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
579 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
580 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
581
582 rinv00 = gmx_mm_invsqrt_pd(rsq00);
583 rinv10 = gmx_mm_invsqrt_pd(rsq10);
584 rinv20 = gmx_mm_invsqrt_pd(rsq20);
585
586 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
587 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
588 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
589
590 /* Load parameters for j particles */
591 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
592
593 fjx0 = _mm_setzero_pd();
594 fjy0 = _mm_setzero_pd();
595 fjz0 = _mm_setzero_pd();
596
597 /**************************
598 * CALCULATE INTERACTIONS *
599 **************************/
600
601 /* Compute parameters for interactions between i and j atoms */
602 qq00 = _mm_mul_pd(iq0,jq0);
603
604 /* COULOMB ELECTROSTATICS */
605 velec = _mm_mul_pd(qq00,rinv00);
606 felec = _mm_mul_pd(velec,rinvsq00);
607
608 fscal = felec;
609
610 /* Calculate temporary vectorial force */
611 tx = _mm_mul_pd(fscal,dx00);
612 ty = _mm_mul_pd(fscal,dy00);
613 tz = _mm_mul_pd(fscal,dz00);
614
615 /* Update vectorial force */
616 fix0 = _mm_add_pd(fix0,tx);
617 fiy0 = _mm_add_pd(fiy0,ty);
618 fiz0 = _mm_add_pd(fiz0,tz);
619
620 fjx0 = _mm_add_pd(fjx0,tx);
621 fjy0 = _mm_add_pd(fjy0,ty);
622 fjz0 = _mm_add_pd(fjz0,tz);
623
624 /**************************
625 * CALCULATE INTERACTIONS *
626 **************************/
627
628 /* Compute parameters for interactions between i and j atoms */
629 qq10 = _mm_mul_pd(iq1,jq0);
630
631 /* COULOMB ELECTROSTATICS */
632 velec = _mm_mul_pd(qq10,rinv10);
633 felec = _mm_mul_pd(velec,rinvsq10);
634
635 fscal = felec;
636
637 /* Calculate temporary vectorial force */
638 tx = _mm_mul_pd(fscal,dx10);
639 ty = _mm_mul_pd(fscal,dy10);
640 tz = _mm_mul_pd(fscal,dz10);
641
642 /* Update vectorial force */
643 fix1 = _mm_add_pd(fix1,tx);
644 fiy1 = _mm_add_pd(fiy1,ty);
645 fiz1 = _mm_add_pd(fiz1,tz);
646
647 fjx0 = _mm_add_pd(fjx0,tx);
648 fjy0 = _mm_add_pd(fjy0,ty);
649 fjz0 = _mm_add_pd(fjz0,tz);
650
651 /**************************
652 * CALCULATE INTERACTIONS *
653 **************************/
654
655 /* Compute parameters for interactions between i and j atoms */
656 qq20 = _mm_mul_pd(iq2,jq0);
657
658 /* COULOMB ELECTROSTATICS */
659 velec = _mm_mul_pd(qq20,rinv20);
660 felec = _mm_mul_pd(velec,rinvsq20);
661
662 fscal = felec;
663
664 /* Calculate temporary vectorial force */
665 tx = _mm_mul_pd(fscal,dx20);
666 ty = _mm_mul_pd(fscal,dy20);
667 tz = _mm_mul_pd(fscal,dz20);
668
669 /* Update vectorial force */
670 fix2 = _mm_add_pd(fix2,tx);
671 fiy2 = _mm_add_pd(fiy2,ty);
672 fiz2 = _mm_add_pd(fiz2,tz);
673
674 fjx0 = _mm_add_pd(fjx0,tx);
675 fjy0 = _mm_add_pd(fjy0,ty);
676 fjz0 = _mm_add_pd(fjz0,tz);
677
678 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
679
680 /* Inner loop uses 84 flops */
681 }
682
683 if(jidx<j_index_end)
684 {
685
686 jnrA = jjnr[jidx];
687 j_coord_offsetA = DIM*jnrA;
688
689 /* load j atom coordinates */
690 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
691 &jx0,&jy0,&jz0);
692
693 /* Calculate displacement vector */
694 dx00 = _mm_sub_pd(ix0,jx0);
695 dy00 = _mm_sub_pd(iy0,jy0);
696 dz00 = _mm_sub_pd(iz0,jz0);
697 dx10 = _mm_sub_pd(ix1,jx0);
698 dy10 = _mm_sub_pd(iy1,jy0);
699 dz10 = _mm_sub_pd(iz1,jz0);
700 dx20 = _mm_sub_pd(ix2,jx0);
701 dy20 = _mm_sub_pd(iy2,jy0);
702 dz20 = _mm_sub_pd(iz2,jz0);
703
704 /* Calculate squared distance and things based on it */
705 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
706 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
707 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
708
709 rinv00 = gmx_mm_invsqrt_pd(rsq00);
710 rinv10 = gmx_mm_invsqrt_pd(rsq10);
711 rinv20 = gmx_mm_invsqrt_pd(rsq20);
712
713 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
714 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
715 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
716
717 /* Load parameters for j particles */
718 jq0 = _mm_load_sd(charge+jnrA+0);
719
720 fjx0 = _mm_setzero_pd();
721 fjy0 = _mm_setzero_pd();
722 fjz0 = _mm_setzero_pd();
723
724 /**************************
725 * CALCULATE INTERACTIONS *
726 **************************/
727
728 /* Compute parameters for interactions between i and j atoms */
729 qq00 = _mm_mul_pd(iq0,jq0);
730
731 /* COULOMB ELECTROSTATICS */
732 velec = _mm_mul_pd(qq00,rinv00);
733 felec = _mm_mul_pd(velec,rinvsq00);
734
735 fscal = felec;
736
737 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
738
739 /* Calculate temporary vectorial force */
740 tx = _mm_mul_pd(fscal,dx00);
741 ty = _mm_mul_pd(fscal,dy00);
742 tz = _mm_mul_pd(fscal,dz00);
743
744 /* Update vectorial force */
745 fix0 = _mm_add_pd(fix0,tx);
746 fiy0 = _mm_add_pd(fiy0,ty);
747 fiz0 = _mm_add_pd(fiz0,tz);
748
749 fjx0 = _mm_add_pd(fjx0,tx);
750 fjy0 = _mm_add_pd(fjy0,ty);
751 fjz0 = _mm_add_pd(fjz0,tz);
752
753 /**************************
754 * CALCULATE INTERACTIONS *
755 **************************/
756
757 /* Compute parameters for interactions between i and j atoms */
758 qq10 = _mm_mul_pd(iq1,jq0);
759
760 /* COULOMB ELECTROSTATICS */
761 velec = _mm_mul_pd(qq10,rinv10);
762 felec = _mm_mul_pd(velec,rinvsq10);
763
764 fscal = felec;
765
766 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
767
768 /* Calculate temporary vectorial force */
769 tx = _mm_mul_pd(fscal,dx10);
770 ty = _mm_mul_pd(fscal,dy10);
771 tz = _mm_mul_pd(fscal,dz10);
772
773 /* Update vectorial force */
774 fix1 = _mm_add_pd(fix1,tx);
775 fiy1 = _mm_add_pd(fiy1,ty);
776 fiz1 = _mm_add_pd(fiz1,tz);
777
778 fjx0 = _mm_add_pd(fjx0,tx);
779 fjy0 = _mm_add_pd(fjy0,ty);
780 fjz0 = _mm_add_pd(fjz0,tz);
781
782 /**************************
783 * CALCULATE INTERACTIONS *
784 **************************/
785
786 /* Compute parameters for interactions between i and j atoms */
787 qq20 = _mm_mul_pd(iq2,jq0);
788
789 /* COULOMB ELECTROSTATICS */
790 velec = _mm_mul_pd(qq20,rinv20);
791 felec = _mm_mul_pd(velec,rinvsq20);
792
793 fscal = felec;
794
795 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
796
797 /* Calculate temporary vectorial force */
798 tx = _mm_mul_pd(fscal,dx20);
799 ty = _mm_mul_pd(fscal,dy20);
800 tz = _mm_mul_pd(fscal,dz20);
801
802 /* Update vectorial force */
803 fix2 = _mm_add_pd(fix2,tx);
804 fiy2 = _mm_add_pd(fiy2,ty);
805 fiz2 = _mm_add_pd(fiz2,tz);
806
807 fjx0 = _mm_add_pd(fjx0,tx);
808 fjy0 = _mm_add_pd(fjy0,ty);
809 fjz0 = _mm_add_pd(fjz0,tz);
810
811 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
812
813 /* Inner loop uses 84 flops */
814 }
815
816 /* End of innermost loop */
817
818 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
819 f+i_coord_offset,fshift+i_shift_offset);
820
821 /* Increment number of inner iterations */
822 inneriter += j_index_end - j_index_start;
823
824 /* Outer loop uses 18 flops */
825 }
826
827 /* Increment number of outer iterations */
828 outeriter += nri;
829
830 /* Update outer/inner flops */
831
832 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*18 + inneriter*84);
833 }
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