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Remove nb-parameters from t_forcerec
[gromacs.git] / src / gromacs / gmxlib / nonbonded / nb_kernel_avx_128_fma_double / nb_kernel_ElecRFCut_VdwNone_GeomW4P1_avx_128_fma_double.c
blobe626a5bd4a6046d689dd7d3a012f5c74076437c2
1 /*
2 * This file is part of the GROMACS molecular simulation package.
3 *
4 * Copyright (c) 2012,2013,2014,2015,2017, 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,
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18 *
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20 * License along with GROMACS; if not, see
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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 avx_128_fma_double kernel generator.
37 */
38 #include "gmxpre.h"
39
40 #include "config.h"
41
42 #include <math.h>
43
44 #include "../nb_kernel.h"
45 #include "gromacs/gmxlib/nrnb.h"
46
47 #include "kernelutil_x86_avx_128_fma_double.h"
48
49 /*
50 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwNone_GeomW4P1_VF_avx_128_fma_double
51 * Electrostatics interaction: ReactionField
52 * VdW interaction: None
53 * Geometry: Water4-Particle
54 * Calculate force/pot: PotentialAndForce
55 */
56 void
57 nb_kernel_ElecRFCut_VdwNone_GeomW4P1_VF_avx_128_fma_double
58 (t_nblist * gmx_restrict nlist,
59 rvec * gmx_restrict xx,
60 rvec * gmx_restrict ff,
61 struct t_forcerec * gmx_restrict fr,
62 t_mdatoms * gmx_restrict mdatoms,
63 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
64 t_nrnb * gmx_restrict nrnb)
65 {
66 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
67 * just 0 for non-waters.
68 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
69 * jnr indices corresponding to data put in the four positions in the SIMD register.
70 */
71 int i_shift_offset,i_coord_offset,outeriter,inneriter;
72 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
73 int jnrA,jnrB;
74 int j_coord_offsetA,j_coord_offsetB;
75 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
76 real rcutoff_scalar;
77 real *shiftvec,*fshift,*x,*f;
78 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
79 int vdwioffset1;
80 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
81 int vdwioffset2;
82 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
83 int vdwioffset3;
84 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
85 int vdwjidx0A,vdwjidx0B;
86 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
87 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
88 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
89 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
90 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
91 real *charge;
92 __m128d dummy_mask,cutoff_mask;
93 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
94 __m128d one = _mm_set1_pd(1.0);
95 __m128d two = _mm_set1_pd(2.0);
96 x = xx[0];
97 f = ff[0];
98
99 nri = nlist->nri;
100 iinr = nlist->iinr;
101 jindex = nlist->jindex;
102 jjnr = nlist->jjnr;
103 shiftidx = nlist->shift;
104 gid = nlist->gid;
105 shiftvec = fr->shift_vec[0];
106 fshift = fr->fshift[0];
107 facel = _mm_set1_pd(fr->ic->epsfac);
108 charge = mdatoms->chargeA;
109 krf = _mm_set1_pd(fr->ic->k_rf);
110 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
111 crf = _mm_set1_pd(fr->ic->c_rf);
112
113 /* Setup water-specific parameters */
114 inr = nlist->iinr[0];
115 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
116 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
117 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
118
119 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
120 rcutoff_scalar = fr->ic->rcoulomb;
121 rcutoff = _mm_set1_pd(rcutoff_scalar);
122 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
123
124 /* Avoid stupid compiler warnings */
125 jnrA = jnrB = 0;
126 j_coord_offsetA = 0;
127 j_coord_offsetB = 0;
128
129 outeriter = 0;
130 inneriter = 0;
131
132 /* Start outer loop over neighborlists */
133 for(iidx=0; iidx<nri; iidx++)
134 {
135 /* Load shift vector for this list */
136 i_shift_offset = DIM*shiftidx[iidx];
137
138 /* Load limits for loop over neighbors */
139 j_index_start = jindex[iidx];
140 j_index_end = jindex[iidx+1];
141
142 /* Get outer coordinate index */
143 inr = iinr[iidx];
144 i_coord_offset = DIM*inr;
145
146 /* Load i particle coords and add shift vector */
147 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
148 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
149
150 fix1 = _mm_setzero_pd();
151 fiy1 = _mm_setzero_pd();
152 fiz1 = _mm_setzero_pd();
153 fix2 = _mm_setzero_pd();
154 fiy2 = _mm_setzero_pd();
155 fiz2 = _mm_setzero_pd();
156 fix3 = _mm_setzero_pd();
157 fiy3 = _mm_setzero_pd();
158 fiz3 = _mm_setzero_pd();
159
160 /* Reset potential sums */
161 velecsum = _mm_setzero_pd();
162
163 /* Start inner kernel loop */
164 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
165 {
166
167 /* Get j neighbor index, and coordinate index */
168 jnrA = jjnr[jidx];
169 jnrB = jjnr[jidx+1];
170 j_coord_offsetA = DIM*jnrA;
171 j_coord_offsetB = DIM*jnrB;
172
173 /* load j atom coordinates */
174 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
175 &jx0,&jy0,&jz0);
176
177 /* Calculate displacement vector */
178 dx10 = _mm_sub_pd(ix1,jx0);
179 dy10 = _mm_sub_pd(iy1,jy0);
180 dz10 = _mm_sub_pd(iz1,jz0);
181 dx20 = _mm_sub_pd(ix2,jx0);
182 dy20 = _mm_sub_pd(iy2,jy0);
183 dz20 = _mm_sub_pd(iz2,jz0);
184 dx30 = _mm_sub_pd(ix3,jx0);
185 dy30 = _mm_sub_pd(iy3,jy0);
186 dz30 = _mm_sub_pd(iz3,jz0);
187
188 /* Calculate squared distance and things based on it */
189 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
190 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
191 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
192
193 rinv10 = avx128fma_invsqrt_d(rsq10);
194 rinv20 = avx128fma_invsqrt_d(rsq20);
195 rinv30 = avx128fma_invsqrt_d(rsq30);
196
197 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
198 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
199 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
200
201 /* Load parameters for j particles */
202 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
203
204 fjx0 = _mm_setzero_pd();
205 fjy0 = _mm_setzero_pd();
206 fjz0 = _mm_setzero_pd();
207
208 /**************************
209 * CALCULATE INTERACTIONS *
210 **************************/
211
212 if (gmx_mm_any_lt(rsq10,rcutoff2))
213 {
214
215 /* Compute parameters for interactions between i and j atoms */
216 qq10 = _mm_mul_pd(iq1,jq0);
217
218 /* REACTION-FIELD ELECTROSTATICS */
219 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
220 felec = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
221
222 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
223
224 /* Update potential sum for this i atom from the interaction with this j atom. */
225 velec = _mm_and_pd(velec,cutoff_mask);
226 velecsum = _mm_add_pd(velecsum,velec);
227
228 fscal = felec;
229
230 fscal = _mm_and_pd(fscal,cutoff_mask);
231
232 /* Update vectorial force */
233 fix1 = _mm_macc_pd(dx10,fscal,fix1);
234 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
235 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
236
237 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
238 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
239 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
240
241 }
242
243 /**************************
244 * CALCULATE INTERACTIONS *
245 **************************/
246
247 if (gmx_mm_any_lt(rsq20,rcutoff2))
248 {
249
250 /* Compute parameters for interactions between i and j atoms */
251 qq20 = _mm_mul_pd(iq2,jq0);
252
253 /* REACTION-FIELD ELECTROSTATICS */
254 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
255 felec = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
256
257 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
258
259 /* Update potential sum for this i atom from the interaction with this j atom. */
260 velec = _mm_and_pd(velec,cutoff_mask);
261 velecsum = _mm_add_pd(velecsum,velec);
262
263 fscal = felec;
264
265 fscal = _mm_and_pd(fscal,cutoff_mask);
266
267 /* Update vectorial force */
268 fix2 = _mm_macc_pd(dx20,fscal,fix2);
269 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
270 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
271
272 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
273 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
274 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
275
276 }
277
278 /**************************
279 * CALCULATE INTERACTIONS *
280 **************************/
281
282 if (gmx_mm_any_lt(rsq30,rcutoff2))
283 {
284
285 /* Compute parameters for interactions between i and j atoms */
286 qq30 = _mm_mul_pd(iq3,jq0);
287
288 /* REACTION-FIELD ELECTROSTATICS */
289 velec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_macc_pd(krf,rsq30,rinv30),crf));
290 felec = _mm_mul_pd(qq30,_mm_msub_pd(rinv30,rinvsq30,krf2));
291
292 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
293
294 /* Update potential sum for this i atom from the interaction with this j atom. */
295 velec = _mm_and_pd(velec,cutoff_mask);
296 velecsum = _mm_add_pd(velecsum,velec);
297
298 fscal = felec;
299
300 fscal = _mm_and_pd(fscal,cutoff_mask);
301
302 /* Update vectorial force */
303 fix3 = _mm_macc_pd(dx30,fscal,fix3);
304 fiy3 = _mm_macc_pd(dy30,fscal,fiy3);
305 fiz3 = _mm_macc_pd(dz30,fscal,fiz3);
306
307 fjx0 = _mm_macc_pd(dx30,fscal,fjx0);
308 fjy0 = _mm_macc_pd(dy30,fscal,fjy0);
309 fjz0 = _mm_macc_pd(dz30,fscal,fjz0);
310
311 }
312
313 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
314
315 /* Inner loop uses 120 flops */
316 }
317
318 if(jidx<j_index_end)
319 {
320
321 jnrA = jjnr[jidx];
322 j_coord_offsetA = DIM*jnrA;
323
324 /* load j atom coordinates */
325 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
326 &jx0,&jy0,&jz0);
327
328 /* Calculate displacement vector */
329 dx10 = _mm_sub_pd(ix1,jx0);
330 dy10 = _mm_sub_pd(iy1,jy0);
331 dz10 = _mm_sub_pd(iz1,jz0);
332 dx20 = _mm_sub_pd(ix2,jx0);
333 dy20 = _mm_sub_pd(iy2,jy0);
334 dz20 = _mm_sub_pd(iz2,jz0);
335 dx30 = _mm_sub_pd(ix3,jx0);
336 dy30 = _mm_sub_pd(iy3,jy0);
337 dz30 = _mm_sub_pd(iz3,jz0);
338
339 /* Calculate squared distance and things based on it */
340 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
341 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
342 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
343
344 rinv10 = avx128fma_invsqrt_d(rsq10);
345 rinv20 = avx128fma_invsqrt_d(rsq20);
346 rinv30 = avx128fma_invsqrt_d(rsq30);
347
348 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
349 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
350 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
351
352 /* Load parameters for j particles */
353 jq0 = _mm_load_sd(charge+jnrA+0);
354
355 fjx0 = _mm_setzero_pd();
356 fjy0 = _mm_setzero_pd();
357 fjz0 = _mm_setzero_pd();
358
359 /**************************
360 * CALCULATE INTERACTIONS *
361 **************************/
362
363 if (gmx_mm_any_lt(rsq10,rcutoff2))
364 {
365
366 /* Compute parameters for interactions between i and j atoms */
367 qq10 = _mm_mul_pd(iq1,jq0);
368
369 /* REACTION-FIELD ELECTROSTATICS */
370 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
371 felec = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
372
373 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
374
375 /* Update potential sum for this i atom from the interaction with this j atom. */
376 velec = _mm_and_pd(velec,cutoff_mask);
377 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
378 velecsum = _mm_add_pd(velecsum,velec);
379
380 fscal = felec;
381
382 fscal = _mm_and_pd(fscal,cutoff_mask);
383
384 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
385
386 /* Update vectorial force */
387 fix1 = _mm_macc_pd(dx10,fscal,fix1);
388 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
389 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
390
391 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
392 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
393 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
394
395 }
396
397 /**************************
398 * CALCULATE INTERACTIONS *
399 **************************/
400
401 if (gmx_mm_any_lt(rsq20,rcutoff2))
402 {
403
404 /* Compute parameters for interactions between i and j atoms */
405 qq20 = _mm_mul_pd(iq2,jq0);
406
407 /* REACTION-FIELD ELECTROSTATICS */
408 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
409 felec = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
410
411 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
412
413 /* Update potential sum for this i atom from the interaction with this j atom. */
414 velec = _mm_and_pd(velec,cutoff_mask);
415 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
416 velecsum = _mm_add_pd(velecsum,velec);
417
418 fscal = felec;
419
420 fscal = _mm_and_pd(fscal,cutoff_mask);
421
422 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
423
424 /* Update vectorial force */
425 fix2 = _mm_macc_pd(dx20,fscal,fix2);
426 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
427 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
428
429 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
430 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
431 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
432
433 }
434
435 /**************************
436 * CALCULATE INTERACTIONS *
437 **************************/
438
439 if (gmx_mm_any_lt(rsq30,rcutoff2))
440 {
441
442 /* Compute parameters for interactions between i and j atoms */
443 qq30 = _mm_mul_pd(iq3,jq0);
444
445 /* REACTION-FIELD ELECTROSTATICS */
446 velec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_macc_pd(krf,rsq30,rinv30),crf));
447 felec = _mm_mul_pd(qq30,_mm_msub_pd(rinv30,rinvsq30,krf2));
448
449 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
450
451 /* Update potential sum for this i atom from the interaction with this j atom. */
452 velec = _mm_and_pd(velec,cutoff_mask);
453 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
454 velecsum = _mm_add_pd(velecsum,velec);
455
456 fscal = felec;
457
458 fscal = _mm_and_pd(fscal,cutoff_mask);
459
460 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
461
462 /* Update vectorial force */
463 fix3 = _mm_macc_pd(dx30,fscal,fix3);
464 fiy3 = _mm_macc_pd(dy30,fscal,fiy3);
465 fiz3 = _mm_macc_pd(dz30,fscal,fiz3);
466
467 fjx0 = _mm_macc_pd(dx30,fscal,fjx0);
468 fjy0 = _mm_macc_pd(dy30,fscal,fjy0);
469 fjz0 = _mm_macc_pd(dz30,fscal,fjz0);
470
471 }
472
473 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
474
475 /* Inner loop uses 120 flops */
476 }
477
478 /* End of innermost loop */
479
480 gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
481 f+i_coord_offset+DIM,fshift+i_shift_offset);
482
483 ggid = gid[iidx];
484 /* Update potential energies */
485 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
486
487 /* Increment number of inner iterations */
488 inneriter += j_index_end - j_index_start;
489
490 /* Outer loop uses 19 flops */
491 }
492
493 /* Increment number of outer iterations */
494 outeriter += nri;
495
496 /* Update outer/inner flops */
497
498 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_VF,outeriter*19 + inneriter*120);
499 }
500 /*
501 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwNone_GeomW4P1_F_avx_128_fma_double
502 * Electrostatics interaction: ReactionField
503 * VdW interaction: None
504 * Geometry: Water4-Particle
505 * Calculate force/pot: Force
506 */
507 void
508 nb_kernel_ElecRFCut_VdwNone_GeomW4P1_F_avx_128_fma_double
509 (t_nblist * gmx_restrict nlist,
510 rvec * gmx_restrict xx,
511 rvec * gmx_restrict ff,
512 struct t_forcerec * gmx_restrict fr,
513 t_mdatoms * gmx_restrict mdatoms,
514 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
515 t_nrnb * gmx_restrict nrnb)
516 {
517 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
518 * just 0 for non-waters.
519 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
520 * jnr indices corresponding to data put in the four positions in the SIMD register.
521 */
522 int i_shift_offset,i_coord_offset,outeriter,inneriter;
523 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
524 int jnrA,jnrB;
525 int j_coord_offsetA,j_coord_offsetB;
526 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
527 real rcutoff_scalar;
528 real *shiftvec,*fshift,*x,*f;
529 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
530 int vdwioffset1;
531 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
532 int vdwioffset2;
533 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
534 int vdwioffset3;
535 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
536 int vdwjidx0A,vdwjidx0B;
537 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
538 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
539 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
540 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
541 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
542 real *charge;
543 __m128d dummy_mask,cutoff_mask;
544 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
545 __m128d one = _mm_set1_pd(1.0);
546 __m128d two = _mm_set1_pd(2.0);
547 x = xx[0];
548 f = ff[0];
549
550 nri = nlist->nri;
551 iinr = nlist->iinr;
552 jindex = nlist->jindex;
553 jjnr = nlist->jjnr;
554 shiftidx = nlist->shift;
555 gid = nlist->gid;
556 shiftvec = fr->shift_vec[0];
557 fshift = fr->fshift[0];
558 facel = _mm_set1_pd(fr->ic->epsfac);
559 charge = mdatoms->chargeA;
560 krf = _mm_set1_pd(fr->ic->k_rf);
561 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
562 crf = _mm_set1_pd(fr->ic->c_rf);
563
564 /* Setup water-specific parameters */
565 inr = nlist->iinr[0];
566 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
567 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
568 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
569
570 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
571 rcutoff_scalar = fr->ic->rcoulomb;
572 rcutoff = _mm_set1_pd(rcutoff_scalar);
573 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
574
575 /* Avoid stupid compiler warnings */
576 jnrA = jnrB = 0;
577 j_coord_offsetA = 0;
578 j_coord_offsetB = 0;
579
580 outeriter = 0;
581 inneriter = 0;
582
583 /* Start outer loop over neighborlists */
584 for(iidx=0; iidx<nri; iidx++)
585 {
586 /* Load shift vector for this list */
587 i_shift_offset = DIM*shiftidx[iidx];
588
589 /* Load limits for loop over neighbors */
590 j_index_start = jindex[iidx];
591 j_index_end = jindex[iidx+1];
592
593 /* Get outer coordinate index */
594 inr = iinr[iidx];
595 i_coord_offset = DIM*inr;
596
597 /* Load i particle coords and add shift vector */
598 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
599 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
600
601 fix1 = _mm_setzero_pd();
602 fiy1 = _mm_setzero_pd();
603 fiz1 = _mm_setzero_pd();
604 fix2 = _mm_setzero_pd();
605 fiy2 = _mm_setzero_pd();
606 fiz2 = _mm_setzero_pd();
607 fix3 = _mm_setzero_pd();
608 fiy3 = _mm_setzero_pd();
609 fiz3 = _mm_setzero_pd();
610
611 /* Start inner kernel loop */
612 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
613 {
614
615 /* Get j neighbor index, and coordinate index */
616 jnrA = jjnr[jidx];
617 jnrB = jjnr[jidx+1];
618 j_coord_offsetA = DIM*jnrA;
619 j_coord_offsetB = DIM*jnrB;
620
621 /* load j atom coordinates */
622 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
623 &jx0,&jy0,&jz0);
624
625 /* Calculate displacement vector */
626 dx10 = _mm_sub_pd(ix1,jx0);
627 dy10 = _mm_sub_pd(iy1,jy0);
628 dz10 = _mm_sub_pd(iz1,jz0);
629 dx20 = _mm_sub_pd(ix2,jx0);
630 dy20 = _mm_sub_pd(iy2,jy0);
631 dz20 = _mm_sub_pd(iz2,jz0);
632 dx30 = _mm_sub_pd(ix3,jx0);
633 dy30 = _mm_sub_pd(iy3,jy0);
634 dz30 = _mm_sub_pd(iz3,jz0);
635
636 /* Calculate squared distance and things based on it */
637 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
638 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
639 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
640
641 rinv10 = avx128fma_invsqrt_d(rsq10);
642 rinv20 = avx128fma_invsqrt_d(rsq20);
643 rinv30 = avx128fma_invsqrt_d(rsq30);
644
645 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
646 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
647 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
648
649 /* Load parameters for j particles */
650 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
651
652 fjx0 = _mm_setzero_pd();
653 fjy0 = _mm_setzero_pd();
654 fjz0 = _mm_setzero_pd();
655
656 /**************************
657 * CALCULATE INTERACTIONS *
658 **************************/
659
660 if (gmx_mm_any_lt(rsq10,rcutoff2))
661 {
662
663 /* Compute parameters for interactions between i and j atoms */
664 qq10 = _mm_mul_pd(iq1,jq0);
665
666 /* REACTION-FIELD ELECTROSTATICS */
667 felec = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
668
669 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
670
671 fscal = felec;
672
673 fscal = _mm_and_pd(fscal,cutoff_mask);
674
675 /* Update vectorial force */
676 fix1 = _mm_macc_pd(dx10,fscal,fix1);
677 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
678 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
679
680 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
681 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
682 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
683
684 }
685
686 /**************************
687 * CALCULATE INTERACTIONS *
688 **************************/
689
690 if (gmx_mm_any_lt(rsq20,rcutoff2))
691 {
692
693 /* Compute parameters for interactions between i and j atoms */
694 qq20 = _mm_mul_pd(iq2,jq0);
695
696 /* REACTION-FIELD ELECTROSTATICS */
697 felec = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
698
699 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
700
701 fscal = felec;
702
703 fscal = _mm_and_pd(fscal,cutoff_mask);
704
705 /* Update vectorial force */
706 fix2 = _mm_macc_pd(dx20,fscal,fix2);
707 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
708 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
709
710 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
711 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
712 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
713
714 }
715
716 /**************************
717 * CALCULATE INTERACTIONS *
718 **************************/
719
720 if (gmx_mm_any_lt(rsq30,rcutoff2))
721 {
722
723 /* Compute parameters for interactions between i and j atoms */
724 qq30 = _mm_mul_pd(iq3,jq0);
725
726 /* REACTION-FIELD ELECTROSTATICS */
727 felec = _mm_mul_pd(qq30,_mm_msub_pd(rinv30,rinvsq30,krf2));
728
729 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
730
731 fscal = felec;
732
733 fscal = _mm_and_pd(fscal,cutoff_mask);
734
735 /* Update vectorial force */
736 fix3 = _mm_macc_pd(dx30,fscal,fix3);
737 fiy3 = _mm_macc_pd(dy30,fscal,fiy3);
738 fiz3 = _mm_macc_pd(dz30,fscal,fiz3);
739
740 fjx0 = _mm_macc_pd(dx30,fscal,fjx0);
741 fjy0 = _mm_macc_pd(dy30,fscal,fjy0);
742 fjz0 = _mm_macc_pd(dz30,fscal,fjz0);
743
744 }
745
746 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
747
748 /* Inner loop uses 102 flops */
749 }
750
751 if(jidx<j_index_end)
752 {
753
754 jnrA = jjnr[jidx];
755 j_coord_offsetA = DIM*jnrA;
756
757 /* load j atom coordinates */
758 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
759 &jx0,&jy0,&jz0);
760
761 /* Calculate displacement vector */
762 dx10 = _mm_sub_pd(ix1,jx0);
763 dy10 = _mm_sub_pd(iy1,jy0);
764 dz10 = _mm_sub_pd(iz1,jz0);
765 dx20 = _mm_sub_pd(ix2,jx0);
766 dy20 = _mm_sub_pd(iy2,jy0);
767 dz20 = _mm_sub_pd(iz2,jz0);
768 dx30 = _mm_sub_pd(ix3,jx0);
769 dy30 = _mm_sub_pd(iy3,jy0);
770 dz30 = _mm_sub_pd(iz3,jz0);
771
772 /* Calculate squared distance and things based on it */
773 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
774 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
775 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
776
777 rinv10 = avx128fma_invsqrt_d(rsq10);
778 rinv20 = avx128fma_invsqrt_d(rsq20);
779 rinv30 = avx128fma_invsqrt_d(rsq30);
780
781 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
782 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
783 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
784
785 /* Load parameters for j particles */
786 jq0 = _mm_load_sd(charge+jnrA+0);
787
788 fjx0 = _mm_setzero_pd();
789 fjy0 = _mm_setzero_pd();
790 fjz0 = _mm_setzero_pd();
791
792 /**************************
793 * CALCULATE INTERACTIONS *
794 **************************/
795
796 if (gmx_mm_any_lt(rsq10,rcutoff2))
797 {
798
799 /* Compute parameters for interactions between i and j atoms */
800 qq10 = _mm_mul_pd(iq1,jq0);
801
802 /* REACTION-FIELD ELECTROSTATICS */
803 felec = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
804
805 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
806
807 fscal = felec;
808
809 fscal = _mm_and_pd(fscal,cutoff_mask);
810
811 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
812
813 /* Update vectorial force */
814 fix1 = _mm_macc_pd(dx10,fscal,fix1);
815 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
816 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
817
818 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
819 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
820 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
821
822 }
823
824 /**************************
825 * CALCULATE INTERACTIONS *
826 **************************/
827
828 if (gmx_mm_any_lt(rsq20,rcutoff2))
829 {
830
831 /* Compute parameters for interactions between i and j atoms */
832 qq20 = _mm_mul_pd(iq2,jq0);
833
834 /* REACTION-FIELD ELECTROSTATICS */
835 felec = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
836
837 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
838
839 fscal = felec;
840
841 fscal = _mm_and_pd(fscal,cutoff_mask);
842
843 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
844
845 /* Update vectorial force */
846 fix2 = _mm_macc_pd(dx20,fscal,fix2);
847 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
848 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
849
850 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
851 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
852 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
853
854 }
855
856 /**************************
857 * CALCULATE INTERACTIONS *
858 **************************/
859
860 if (gmx_mm_any_lt(rsq30,rcutoff2))
861 {
862
863 /* Compute parameters for interactions between i and j atoms */
864 qq30 = _mm_mul_pd(iq3,jq0);
865
866 /* REACTION-FIELD ELECTROSTATICS */
867 felec = _mm_mul_pd(qq30,_mm_msub_pd(rinv30,rinvsq30,krf2));
868
869 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
870
871 fscal = felec;
872
873 fscal = _mm_and_pd(fscal,cutoff_mask);
874
875 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
876
877 /* Update vectorial force */
878 fix3 = _mm_macc_pd(dx30,fscal,fix3);
879 fiy3 = _mm_macc_pd(dy30,fscal,fiy3);
880 fiz3 = _mm_macc_pd(dz30,fscal,fiz3);
881
882 fjx0 = _mm_macc_pd(dx30,fscal,fjx0);
883 fjy0 = _mm_macc_pd(dy30,fscal,fjy0);
884 fjz0 = _mm_macc_pd(dz30,fscal,fjz0);
885
886 }
887
888 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
889
890 /* Inner loop uses 102 flops */
891 }
892
893 /* End of innermost loop */
894
895 gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
896 f+i_coord_offset+DIM,fshift+i_shift_offset);
897
898 /* Increment number of inner iterations */
899 inneriter += j_index_end - j_index_start;
900
901 /* Outer loop uses 18 flops */
902 }
903
904 /* Increment number of outer iterations */
905 outeriter += nri;
906
907 /* Update outer/inner flops */
908
909 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_F,outeriter*18 + inneriter*102);
910 }
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