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Remove nb-parameters from t_forcerec
[gromacs.git] / src / gromacs / gmxlib / nonbonded / nb_kernel_sse2_double / nb_kernel_ElecRFCut_VdwNone_GeomW4W4_sse2_double.c
blobf5de1d6c7506f250d65f829acf3f17230639c2d7
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,
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 "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_sse2_double.h"
48
49 /*
50 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwNone_GeomW4W4_VF_sse2_double
51 * Electrostatics interaction: ReactionField
52 * VdW interaction: None
53 * Geometry: Water4-Water4
54 * Calculate force/pot: PotentialAndForce
55 */
56 void
57 nb_kernel_ElecRFCut_VdwNone_GeomW4W4_VF_sse2_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 vdwjidx1A,vdwjidx1B;
86 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
87 int vdwjidx2A,vdwjidx2B;
88 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
89 int vdwjidx3A,vdwjidx3B;
90 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
91 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
92 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
93 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
94 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
95 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
96 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
97 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
98 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
99 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
100 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
101 real *charge;
102 __m128d dummy_mask,cutoff_mask;
103 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
104 __m128d one = _mm_set1_pd(1.0);
105 __m128d two = _mm_set1_pd(2.0);
106 x = xx[0];
107 f = ff[0];
108
109 nri = nlist->nri;
110 iinr = nlist->iinr;
111 jindex = nlist->jindex;
112 jjnr = nlist->jjnr;
113 shiftidx = nlist->shift;
114 gid = nlist->gid;
115 shiftvec = fr->shift_vec[0];
116 fshift = fr->fshift[0];
117 facel = _mm_set1_pd(fr->ic->epsfac);
118 charge = mdatoms->chargeA;
119 krf = _mm_set1_pd(fr->ic->k_rf);
120 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
121 crf = _mm_set1_pd(fr->ic->c_rf);
122
123 /* Setup water-specific parameters */
124 inr = nlist->iinr[0];
125 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
126 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
127 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
128
129 jq1 = _mm_set1_pd(charge[inr+1]);
130 jq2 = _mm_set1_pd(charge[inr+2]);
131 jq3 = _mm_set1_pd(charge[inr+3]);
132 qq11 = _mm_mul_pd(iq1,jq1);
133 qq12 = _mm_mul_pd(iq1,jq2);
134 qq13 = _mm_mul_pd(iq1,jq3);
135 qq21 = _mm_mul_pd(iq2,jq1);
136 qq22 = _mm_mul_pd(iq2,jq2);
137 qq23 = _mm_mul_pd(iq2,jq3);
138 qq31 = _mm_mul_pd(iq3,jq1);
139 qq32 = _mm_mul_pd(iq3,jq2);
140 qq33 = _mm_mul_pd(iq3,jq3);
141
142 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
143 rcutoff_scalar = fr->ic->rcoulomb;
144 rcutoff = _mm_set1_pd(rcutoff_scalar);
145 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
146
147 /* Avoid stupid compiler warnings */
148 jnrA = jnrB = 0;
149 j_coord_offsetA = 0;
150 j_coord_offsetB = 0;
151
152 outeriter = 0;
153 inneriter = 0;
154
155 /* Start outer loop over neighborlists */
156 for(iidx=0; iidx<nri; iidx++)
157 {
158 /* Load shift vector for this list */
159 i_shift_offset = DIM*shiftidx[iidx];
160
161 /* Load limits for loop over neighbors */
162 j_index_start = jindex[iidx];
163 j_index_end = jindex[iidx+1];
164
165 /* Get outer coordinate index */
166 inr = iinr[iidx];
167 i_coord_offset = DIM*inr;
168
169 /* Load i particle coords and add shift vector */
170 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
171 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
172
173 fix1 = _mm_setzero_pd();
174 fiy1 = _mm_setzero_pd();
175 fiz1 = _mm_setzero_pd();
176 fix2 = _mm_setzero_pd();
177 fiy2 = _mm_setzero_pd();
178 fiz2 = _mm_setzero_pd();
179 fix3 = _mm_setzero_pd();
180 fiy3 = _mm_setzero_pd();
181 fiz3 = _mm_setzero_pd();
182
183 /* Reset potential sums */
184 velecsum = _mm_setzero_pd();
185
186 /* Start inner kernel loop */
187 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
188 {
189
190 /* Get j neighbor index, and coordinate index */
191 jnrA = jjnr[jidx];
192 jnrB = jjnr[jidx+1];
193 j_coord_offsetA = DIM*jnrA;
194 j_coord_offsetB = DIM*jnrB;
195
196 /* load j atom coordinates */
197 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
198 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
199
200 /* Calculate displacement vector */
201 dx11 = _mm_sub_pd(ix1,jx1);
202 dy11 = _mm_sub_pd(iy1,jy1);
203 dz11 = _mm_sub_pd(iz1,jz1);
204 dx12 = _mm_sub_pd(ix1,jx2);
205 dy12 = _mm_sub_pd(iy1,jy2);
206 dz12 = _mm_sub_pd(iz1,jz2);
207 dx13 = _mm_sub_pd(ix1,jx3);
208 dy13 = _mm_sub_pd(iy1,jy3);
209 dz13 = _mm_sub_pd(iz1,jz3);
210 dx21 = _mm_sub_pd(ix2,jx1);
211 dy21 = _mm_sub_pd(iy2,jy1);
212 dz21 = _mm_sub_pd(iz2,jz1);
213 dx22 = _mm_sub_pd(ix2,jx2);
214 dy22 = _mm_sub_pd(iy2,jy2);
215 dz22 = _mm_sub_pd(iz2,jz2);
216 dx23 = _mm_sub_pd(ix2,jx3);
217 dy23 = _mm_sub_pd(iy2,jy3);
218 dz23 = _mm_sub_pd(iz2,jz3);
219 dx31 = _mm_sub_pd(ix3,jx1);
220 dy31 = _mm_sub_pd(iy3,jy1);
221 dz31 = _mm_sub_pd(iz3,jz1);
222 dx32 = _mm_sub_pd(ix3,jx2);
223 dy32 = _mm_sub_pd(iy3,jy2);
224 dz32 = _mm_sub_pd(iz3,jz2);
225 dx33 = _mm_sub_pd(ix3,jx3);
226 dy33 = _mm_sub_pd(iy3,jy3);
227 dz33 = _mm_sub_pd(iz3,jz3);
228
229 /* Calculate squared distance and things based on it */
230 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
231 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
232 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
233 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
234 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
235 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
236 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
237 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
238 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
239
240 rinv11 = sse2_invsqrt_d(rsq11);
241 rinv12 = sse2_invsqrt_d(rsq12);
242 rinv13 = sse2_invsqrt_d(rsq13);
243 rinv21 = sse2_invsqrt_d(rsq21);
244 rinv22 = sse2_invsqrt_d(rsq22);
245 rinv23 = sse2_invsqrt_d(rsq23);
246 rinv31 = sse2_invsqrt_d(rsq31);
247 rinv32 = sse2_invsqrt_d(rsq32);
248 rinv33 = sse2_invsqrt_d(rsq33);
249
250 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
251 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
252 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
253 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
254 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
255 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
256 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
257 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
258 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
259
260 fjx1 = _mm_setzero_pd();
261 fjy1 = _mm_setzero_pd();
262 fjz1 = _mm_setzero_pd();
263 fjx2 = _mm_setzero_pd();
264 fjy2 = _mm_setzero_pd();
265 fjz2 = _mm_setzero_pd();
266 fjx3 = _mm_setzero_pd();
267 fjy3 = _mm_setzero_pd();
268 fjz3 = _mm_setzero_pd();
269
270 /**************************
271 * CALCULATE INTERACTIONS *
272 **************************/
273
274 if (gmx_mm_any_lt(rsq11,rcutoff2))
275 {
276
277 /* REACTION-FIELD ELECTROSTATICS */
278 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
279 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
280
281 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
282
283 /* Update potential sum for this i atom from the interaction with this j atom. */
284 velec = _mm_and_pd(velec,cutoff_mask);
285 velecsum = _mm_add_pd(velecsum,velec);
286
287 fscal = felec;
288
289 fscal = _mm_and_pd(fscal,cutoff_mask);
290
291 /* Calculate temporary vectorial force */
292 tx = _mm_mul_pd(fscal,dx11);
293 ty = _mm_mul_pd(fscal,dy11);
294 tz = _mm_mul_pd(fscal,dz11);
295
296 /* Update vectorial force */
297 fix1 = _mm_add_pd(fix1,tx);
298 fiy1 = _mm_add_pd(fiy1,ty);
299 fiz1 = _mm_add_pd(fiz1,tz);
300
301 fjx1 = _mm_add_pd(fjx1,tx);
302 fjy1 = _mm_add_pd(fjy1,ty);
303 fjz1 = _mm_add_pd(fjz1,tz);
304
305 }
306
307 /**************************
308 * CALCULATE INTERACTIONS *
309 **************************/
310
311 if (gmx_mm_any_lt(rsq12,rcutoff2))
312 {
313
314 /* REACTION-FIELD ELECTROSTATICS */
315 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
316 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
317
318 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
319
320 /* Update potential sum for this i atom from the interaction with this j atom. */
321 velec = _mm_and_pd(velec,cutoff_mask);
322 velecsum = _mm_add_pd(velecsum,velec);
323
324 fscal = felec;
325
326 fscal = _mm_and_pd(fscal,cutoff_mask);
327
328 /* Calculate temporary vectorial force */
329 tx = _mm_mul_pd(fscal,dx12);
330 ty = _mm_mul_pd(fscal,dy12);
331 tz = _mm_mul_pd(fscal,dz12);
332
333 /* Update vectorial force */
334 fix1 = _mm_add_pd(fix1,tx);
335 fiy1 = _mm_add_pd(fiy1,ty);
336 fiz1 = _mm_add_pd(fiz1,tz);
337
338 fjx2 = _mm_add_pd(fjx2,tx);
339 fjy2 = _mm_add_pd(fjy2,ty);
340 fjz2 = _mm_add_pd(fjz2,tz);
341
342 }
343
344 /**************************
345 * CALCULATE INTERACTIONS *
346 **************************/
347
348 if (gmx_mm_any_lt(rsq13,rcutoff2))
349 {
350
351 /* REACTION-FIELD ELECTROSTATICS */
352 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_add_pd(rinv13,_mm_mul_pd(krf,rsq13)),crf));
353 felec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
354
355 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
356
357 /* Update potential sum for this i atom from the interaction with this j atom. */
358 velec = _mm_and_pd(velec,cutoff_mask);
359 velecsum = _mm_add_pd(velecsum,velec);
360
361 fscal = felec;
362
363 fscal = _mm_and_pd(fscal,cutoff_mask);
364
365 /* Calculate temporary vectorial force */
366 tx = _mm_mul_pd(fscal,dx13);
367 ty = _mm_mul_pd(fscal,dy13);
368 tz = _mm_mul_pd(fscal,dz13);
369
370 /* Update vectorial force */
371 fix1 = _mm_add_pd(fix1,tx);
372 fiy1 = _mm_add_pd(fiy1,ty);
373 fiz1 = _mm_add_pd(fiz1,tz);
374
375 fjx3 = _mm_add_pd(fjx3,tx);
376 fjy3 = _mm_add_pd(fjy3,ty);
377 fjz3 = _mm_add_pd(fjz3,tz);
378
379 }
380
381 /**************************
382 * CALCULATE INTERACTIONS *
383 **************************/
384
385 if (gmx_mm_any_lt(rsq21,rcutoff2))
386 {
387
388 /* REACTION-FIELD ELECTROSTATICS */
389 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
390 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
391
392 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
393
394 /* Update potential sum for this i atom from the interaction with this j atom. */
395 velec = _mm_and_pd(velec,cutoff_mask);
396 velecsum = _mm_add_pd(velecsum,velec);
397
398 fscal = felec;
399
400 fscal = _mm_and_pd(fscal,cutoff_mask);
401
402 /* Calculate temporary vectorial force */
403 tx = _mm_mul_pd(fscal,dx21);
404 ty = _mm_mul_pd(fscal,dy21);
405 tz = _mm_mul_pd(fscal,dz21);
406
407 /* Update vectorial force */
408 fix2 = _mm_add_pd(fix2,tx);
409 fiy2 = _mm_add_pd(fiy2,ty);
410 fiz2 = _mm_add_pd(fiz2,tz);
411
412 fjx1 = _mm_add_pd(fjx1,tx);
413 fjy1 = _mm_add_pd(fjy1,ty);
414 fjz1 = _mm_add_pd(fjz1,tz);
415
416 }
417
418 /**************************
419 * CALCULATE INTERACTIONS *
420 **************************/
421
422 if (gmx_mm_any_lt(rsq22,rcutoff2))
423 {
424
425 /* REACTION-FIELD ELECTROSTATICS */
426 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
427 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
428
429 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
430
431 /* Update potential sum for this i atom from the interaction with this j atom. */
432 velec = _mm_and_pd(velec,cutoff_mask);
433 velecsum = _mm_add_pd(velecsum,velec);
434
435 fscal = felec;
436
437 fscal = _mm_and_pd(fscal,cutoff_mask);
438
439 /* Calculate temporary vectorial force */
440 tx = _mm_mul_pd(fscal,dx22);
441 ty = _mm_mul_pd(fscal,dy22);
442 tz = _mm_mul_pd(fscal,dz22);
443
444 /* Update vectorial force */
445 fix2 = _mm_add_pd(fix2,tx);
446 fiy2 = _mm_add_pd(fiy2,ty);
447 fiz2 = _mm_add_pd(fiz2,tz);
448
449 fjx2 = _mm_add_pd(fjx2,tx);
450 fjy2 = _mm_add_pd(fjy2,ty);
451 fjz2 = _mm_add_pd(fjz2,tz);
452
453 }
454
455 /**************************
456 * CALCULATE INTERACTIONS *
457 **************************/
458
459 if (gmx_mm_any_lt(rsq23,rcutoff2))
460 {
461
462 /* REACTION-FIELD ELECTROSTATICS */
463 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_add_pd(rinv23,_mm_mul_pd(krf,rsq23)),crf));
464 felec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
465
466 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
467
468 /* Update potential sum for this i atom from the interaction with this j atom. */
469 velec = _mm_and_pd(velec,cutoff_mask);
470 velecsum = _mm_add_pd(velecsum,velec);
471
472 fscal = felec;
473
474 fscal = _mm_and_pd(fscal,cutoff_mask);
475
476 /* Calculate temporary vectorial force */
477 tx = _mm_mul_pd(fscal,dx23);
478 ty = _mm_mul_pd(fscal,dy23);
479 tz = _mm_mul_pd(fscal,dz23);
480
481 /* Update vectorial force */
482 fix2 = _mm_add_pd(fix2,tx);
483 fiy2 = _mm_add_pd(fiy2,ty);
484 fiz2 = _mm_add_pd(fiz2,tz);
485
486 fjx3 = _mm_add_pd(fjx3,tx);
487 fjy3 = _mm_add_pd(fjy3,ty);
488 fjz3 = _mm_add_pd(fjz3,tz);
489
490 }
491
492 /**************************
493 * CALCULATE INTERACTIONS *
494 **************************/
495
496 if (gmx_mm_any_lt(rsq31,rcutoff2))
497 {
498
499 /* REACTION-FIELD ELECTROSTATICS */
500 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_add_pd(rinv31,_mm_mul_pd(krf,rsq31)),crf));
501 felec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
502
503 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
504
505 /* Update potential sum for this i atom from the interaction with this j atom. */
506 velec = _mm_and_pd(velec,cutoff_mask);
507 velecsum = _mm_add_pd(velecsum,velec);
508
509 fscal = felec;
510
511 fscal = _mm_and_pd(fscal,cutoff_mask);
512
513 /* Calculate temporary vectorial force */
514 tx = _mm_mul_pd(fscal,dx31);
515 ty = _mm_mul_pd(fscal,dy31);
516 tz = _mm_mul_pd(fscal,dz31);
517
518 /* Update vectorial force */
519 fix3 = _mm_add_pd(fix3,tx);
520 fiy3 = _mm_add_pd(fiy3,ty);
521 fiz3 = _mm_add_pd(fiz3,tz);
522
523 fjx1 = _mm_add_pd(fjx1,tx);
524 fjy1 = _mm_add_pd(fjy1,ty);
525 fjz1 = _mm_add_pd(fjz1,tz);
526
527 }
528
529 /**************************
530 * CALCULATE INTERACTIONS *
531 **************************/
532
533 if (gmx_mm_any_lt(rsq32,rcutoff2))
534 {
535
536 /* REACTION-FIELD ELECTROSTATICS */
537 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_add_pd(rinv32,_mm_mul_pd(krf,rsq32)),crf));
538 felec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
539
540 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
541
542 /* Update potential sum for this i atom from the interaction with this j atom. */
543 velec = _mm_and_pd(velec,cutoff_mask);
544 velecsum = _mm_add_pd(velecsum,velec);
545
546 fscal = felec;
547
548 fscal = _mm_and_pd(fscal,cutoff_mask);
549
550 /* Calculate temporary vectorial force */
551 tx = _mm_mul_pd(fscal,dx32);
552 ty = _mm_mul_pd(fscal,dy32);
553 tz = _mm_mul_pd(fscal,dz32);
554
555 /* Update vectorial force */
556 fix3 = _mm_add_pd(fix3,tx);
557 fiy3 = _mm_add_pd(fiy3,ty);
558 fiz3 = _mm_add_pd(fiz3,tz);
559
560 fjx2 = _mm_add_pd(fjx2,tx);
561 fjy2 = _mm_add_pd(fjy2,ty);
562 fjz2 = _mm_add_pd(fjz2,tz);
563
564 }
565
566 /**************************
567 * CALCULATE INTERACTIONS *
568 **************************/
569
570 if (gmx_mm_any_lt(rsq33,rcutoff2))
571 {
572
573 /* REACTION-FIELD ELECTROSTATICS */
574 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_add_pd(rinv33,_mm_mul_pd(krf,rsq33)),crf));
575 felec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
576
577 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
578
579 /* Update potential sum for this i atom from the interaction with this j atom. */
580 velec = _mm_and_pd(velec,cutoff_mask);
581 velecsum = _mm_add_pd(velecsum,velec);
582
583 fscal = felec;
584
585 fscal = _mm_and_pd(fscal,cutoff_mask);
586
587 /* Calculate temporary vectorial force */
588 tx = _mm_mul_pd(fscal,dx33);
589 ty = _mm_mul_pd(fscal,dy33);
590 tz = _mm_mul_pd(fscal,dz33);
591
592 /* Update vectorial force */
593 fix3 = _mm_add_pd(fix3,tx);
594 fiy3 = _mm_add_pd(fiy3,ty);
595 fiz3 = _mm_add_pd(fiz3,tz);
596
597 fjx3 = _mm_add_pd(fjx3,tx);
598 fjy3 = _mm_add_pd(fjy3,ty);
599 fjz3 = _mm_add_pd(fjz3,tz);
600
601 }
602
603 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA+DIM,f+j_coord_offsetB+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
604
605 /* Inner loop uses 324 flops */
606 }
607
608 if(jidx<j_index_end)
609 {
610
611 jnrA = jjnr[jidx];
612 j_coord_offsetA = DIM*jnrA;
613
614 /* load j atom coordinates */
615 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA+DIM,
616 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
617
618 /* Calculate displacement vector */
619 dx11 = _mm_sub_pd(ix1,jx1);
620 dy11 = _mm_sub_pd(iy1,jy1);
621 dz11 = _mm_sub_pd(iz1,jz1);
622 dx12 = _mm_sub_pd(ix1,jx2);
623 dy12 = _mm_sub_pd(iy1,jy2);
624 dz12 = _mm_sub_pd(iz1,jz2);
625 dx13 = _mm_sub_pd(ix1,jx3);
626 dy13 = _mm_sub_pd(iy1,jy3);
627 dz13 = _mm_sub_pd(iz1,jz3);
628 dx21 = _mm_sub_pd(ix2,jx1);
629 dy21 = _mm_sub_pd(iy2,jy1);
630 dz21 = _mm_sub_pd(iz2,jz1);
631 dx22 = _mm_sub_pd(ix2,jx2);
632 dy22 = _mm_sub_pd(iy2,jy2);
633 dz22 = _mm_sub_pd(iz2,jz2);
634 dx23 = _mm_sub_pd(ix2,jx3);
635 dy23 = _mm_sub_pd(iy2,jy3);
636 dz23 = _mm_sub_pd(iz2,jz3);
637 dx31 = _mm_sub_pd(ix3,jx1);
638 dy31 = _mm_sub_pd(iy3,jy1);
639 dz31 = _mm_sub_pd(iz3,jz1);
640 dx32 = _mm_sub_pd(ix3,jx2);
641 dy32 = _mm_sub_pd(iy3,jy2);
642 dz32 = _mm_sub_pd(iz3,jz2);
643 dx33 = _mm_sub_pd(ix3,jx3);
644 dy33 = _mm_sub_pd(iy3,jy3);
645 dz33 = _mm_sub_pd(iz3,jz3);
646
647 /* Calculate squared distance and things based on it */
648 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
649 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
650 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
651 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
652 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
653 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
654 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
655 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
656 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
657
658 rinv11 = sse2_invsqrt_d(rsq11);
659 rinv12 = sse2_invsqrt_d(rsq12);
660 rinv13 = sse2_invsqrt_d(rsq13);
661 rinv21 = sse2_invsqrt_d(rsq21);
662 rinv22 = sse2_invsqrt_d(rsq22);
663 rinv23 = sse2_invsqrt_d(rsq23);
664 rinv31 = sse2_invsqrt_d(rsq31);
665 rinv32 = sse2_invsqrt_d(rsq32);
666 rinv33 = sse2_invsqrt_d(rsq33);
667
668 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
669 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
670 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
671 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
672 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
673 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
674 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
675 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
676 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
677
678 fjx1 = _mm_setzero_pd();
679 fjy1 = _mm_setzero_pd();
680 fjz1 = _mm_setzero_pd();
681 fjx2 = _mm_setzero_pd();
682 fjy2 = _mm_setzero_pd();
683 fjz2 = _mm_setzero_pd();
684 fjx3 = _mm_setzero_pd();
685 fjy3 = _mm_setzero_pd();
686 fjz3 = _mm_setzero_pd();
687
688 /**************************
689 * CALCULATE INTERACTIONS *
690 **************************/
691
692 if (gmx_mm_any_lt(rsq11,rcutoff2))
693 {
694
695 /* REACTION-FIELD ELECTROSTATICS */
696 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
697 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
698
699 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
700
701 /* Update potential sum for this i atom from the interaction with this j atom. */
702 velec = _mm_and_pd(velec,cutoff_mask);
703 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
704 velecsum = _mm_add_pd(velecsum,velec);
705
706 fscal = felec;
707
708 fscal = _mm_and_pd(fscal,cutoff_mask);
709
710 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
711
712 /* Calculate temporary vectorial force */
713 tx = _mm_mul_pd(fscal,dx11);
714 ty = _mm_mul_pd(fscal,dy11);
715 tz = _mm_mul_pd(fscal,dz11);
716
717 /* Update vectorial force */
718 fix1 = _mm_add_pd(fix1,tx);
719 fiy1 = _mm_add_pd(fiy1,ty);
720 fiz1 = _mm_add_pd(fiz1,tz);
721
722 fjx1 = _mm_add_pd(fjx1,tx);
723 fjy1 = _mm_add_pd(fjy1,ty);
724 fjz1 = _mm_add_pd(fjz1,tz);
725
726 }
727
728 /**************************
729 * CALCULATE INTERACTIONS *
730 **************************/
731
732 if (gmx_mm_any_lt(rsq12,rcutoff2))
733 {
734
735 /* REACTION-FIELD ELECTROSTATICS */
736 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
737 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
738
739 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
740
741 /* Update potential sum for this i atom from the interaction with this j atom. */
742 velec = _mm_and_pd(velec,cutoff_mask);
743 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
744 velecsum = _mm_add_pd(velecsum,velec);
745
746 fscal = felec;
747
748 fscal = _mm_and_pd(fscal,cutoff_mask);
749
750 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
751
752 /* Calculate temporary vectorial force */
753 tx = _mm_mul_pd(fscal,dx12);
754 ty = _mm_mul_pd(fscal,dy12);
755 tz = _mm_mul_pd(fscal,dz12);
756
757 /* Update vectorial force */
758 fix1 = _mm_add_pd(fix1,tx);
759 fiy1 = _mm_add_pd(fiy1,ty);
760 fiz1 = _mm_add_pd(fiz1,tz);
761
762 fjx2 = _mm_add_pd(fjx2,tx);
763 fjy2 = _mm_add_pd(fjy2,ty);
764 fjz2 = _mm_add_pd(fjz2,tz);
765
766 }
767
768 /**************************
769 * CALCULATE INTERACTIONS *
770 **************************/
771
772 if (gmx_mm_any_lt(rsq13,rcutoff2))
773 {
774
775 /* REACTION-FIELD ELECTROSTATICS */
776 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_add_pd(rinv13,_mm_mul_pd(krf,rsq13)),crf));
777 felec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
778
779 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
780
781 /* Update potential sum for this i atom from the interaction with this j atom. */
782 velec = _mm_and_pd(velec,cutoff_mask);
783 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
784 velecsum = _mm_add_pd(velecsum,velec);
785
786 fscal = felec;
787
788 fscal = _mm_and_pd(fscal,cutoff_mask);
789
790 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
791
792 /* Calculate temporary vectorial force */
793 tx = _mm_mul_pd(fscal,dx13);
794 ty = _mm_mul_pd(fscal,dy13);
795 tz = _mm_mul_pd(fscal,dz13);
796
797 /* Update vectorial force */
798 fix1 = _mm_add_pd(fix1,tx);
799 fiy1 = _mm_add_pd(fiy1,ty);
800 fiz1 = _mm_add_pd(fiz1,tz);
801
802 fjx3 = _mm_add_pd(fjx3,tx);
803 fjy3 = _mm_add_pd(fjy3,ty);
804 fjz3 = _mm_add_pd(fjz3,tz);
805
806 }
807
808 /**************************
809 * CALCULATE INTERACTIONS *
810 **************************/
811
812 if (gmx_mm_any_lt(rsq21,rcutoff2))
813 {
814
815 /* REACTION-FIELD ELECTROSTATICS */
816 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
817 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
818
819 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
820
821 /* Update potential sum for this i atom from the interaction with this j atom. */
822 velec = _mm_and_pd(velec,cutoff_mask);
823 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
824 velecsum = _mm_add_pd(velecsum,velec);
825
826 fscal = felec;
827
828 fscal = _mm_and_pd(fscal,cutoff_mask);
829
830 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
831
832 /* Calculate temporary vectorial force */
833 tx = _mm_mul_pd(fscal,dx21);
834 ty = _mm_mul_pd(fscal,dy21);
835 tz = _mm_mul_pd(fscal,dz21);
836
837 /* Update vectorial force */
838 fix2 = _mm_add_pd(fix2,tx);
839 fiy2 = _mm_add_pd(fiy2,ty);
840 fiz2 = _mm_add_pd(fiz2,tz);
841
842 fjx1 = _mm_add_pd(fjx1,tx);
843 fjy1 = _mm_add_pd(fjy1,ty);
844 fjz1 = _mm_add_pd(fjz1,tz);
845
846 }
847
848 /**************************
849 * CALCULATE INTERACTIONS *
850 **************************/
851
852 if (gmx_mm_any_lt(rsq22,rcutoff2))
853 {
854
855 /* REACTION-FIELD ELECTROSTATICS */
856 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
857 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
858
859 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
860
861 /* Update potential sum for this i atom from the interaction with this j atom. */
862 velec = _mm_and_pd(velec,cutoff_mask);
863 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
864 velecsum = _mm_add_pd(velecsum,velec);
865
866 fscal = felec;
867
868 fscal = _mm_and_pd(fscal,cutoff_mask);
869
870 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
871
872 /* Calculate temporary vectorial force */
873 tx = _mm_mul_pd(fscal,dx22);
874 ty = _mm_mul_pd(fscal,dy22);
875 tz = _mm_mul_pd(fscal,dz22);
876
877 /* Update vectorial force */
878 fix2 = _mm_add_pd(fix2,tx);
879 fiy2 = _mm_add_pd(fiy2,ty);
880 fiz2 = _mm_add_pd(fiz2,tz);
881
882 fjx2 = _mm_add_pd(fjx2,tx);
883 fjy2 = _mm_add_pd(fjy2,ty);
884 fjz2 = _mm_add_pd(fjz2,tz);
885
886 }
887
888 /**************************
889 * CALCULATE INTERACTIONS *
890 **************************/
891
892 if (gmx_mm_any_lt(rsq23,rcutoff2))
893 {
894
895 /* REACTION-FIELD ELECTROSTATICS */
896 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_add_pd(rinv23,_mm_mul_pd(krf,rsq23)),crf));
897 felec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
898
899 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
900
901 /* Update potential sum for this i atom from the interaction with this j atom. */
902 velec = _mm_and_pd(velec,cutoff_mask);
903 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
904 velecsum = _mm_add_pd(velecsum,velec);
905
906 fscal = felec;
907
908 fscal = _mm_and_pd(fscal,cutoff_mask);
909
910 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
911
912 /* Calculate temporary vectorial force */
913 tx = _mm_mul_pd(fscal,dx23);
914 ty = _mm_mul_pd(fscal,dy23);
915 tz = _mm_mul_pd(fscal,dz23);
916
917 /* Update vectorial force */
918 fix2 = _mm_add_pd(fix2,tx);
919 fiy2 = _mm_add_pd(fiy2,ty);
920 fiz2 = _mm_add_pd(fiz2,tz);
921
922 fjx3 = _mm_add_pd(fjx3,tx);
923 fjy3 = _mm_add_pd(fjy3,ty);
924 fjz3 = _mm_add_pd(fjz3,tz);
925
926 }
927
928 /**************************
929 * CALCULATE INTERACTIONS *
930 **************************/
931
932 if (gmx_mm_any_lt(rsq31,rcutoff2))
933 {
934
935 /* REACTION-FIELD ELECTROSTATICS */
936 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_add_pd(rinv31,_mm_mul_pd(krf,rsq31)),crf));
937 felec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
938
939 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
940
941 /* Update potential sum for this i atom from the interaction with this j atom. */
942 velec = _mm_and_pd(velec,cutoff_mask);
943 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
944 velecsum = _mm_add_pd(velecsum,velec);
945
946 fscal = felec;
947
948 fscal = _mm_and_pd(fscal,cutoff_mask);
949
950 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
951
952 /* Calculate temporary vectorial force */
953 tx = _mm_mul_pd(fscal,dx31);
954 ty = _mm_mul_pd(fscal,dy31);
955 tz = _mm_mul_pd(fscal,dz31);
956
957 /* Update vectorial force */
958 fix3 = _mm_add_pd(fix3,tx);
959 fiy3 = _mm_add_pd(fiy3,ty);
960 fiz3 = _mm_add_pd(fiz3,tz);
961
962 fjx1 = _mm_add_pd(fjx1,tx);
963 fjy1 = _mm_add_pd(fjy1,ty);
964 fjz1 = _mm_add_pd(fjz1,tz);
965
966 }
967
968 /**************************
969 * CALCULATE INTERACTIONS *
970 **************************/
971
972 if (gmx_mm_any_lt(rsq32,rcutoff2))
973 {
974
975 /* REACTION-FIELD ELECTROSTATICS */
976 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_add_pd(rinv32,_mm_mul_pd(krf,rsq32)),crf));
977 felec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
978
979 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
980
981 /* Update potential sum for this i atom from the interaction with this j atom. */
982 velec = _mm_and_pd(velec,cutoff_mask);
983 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
984 velecsum = _mm_add_pd(velecsum,velec);
985
986 fscal = felec;
987
988 fscal = _mm_and_pd(fscal,cutoff_mask);
989
990 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
991
992 /* Calculate temporary vectorial force */
993 tx = _mm_mul_pd(fscal,dx32);
994 ty = _mm_mul_pd(fscal,dy32);
995 tz = _mm_mul_pd(fscal,dz32);
996
997 /* Update vectorial force */
998 fix3 = _mm_add_pd(fix3,tx);
999 fiy3 = _mm_add_pd(fiy3,ty);
1000 fiz3 = _mm_add_pd(fiz3,tz);
1001
1002 fjx2 = _mm_add_pd(fjx2,tx);
1003 fjy2 = _mm_add_pd(fjy2,ty);
1004 fjz2 = _mm_add_pd(fjz2,tz);
1005
1006 }
1007
1008 /**************************
1009 * CALCULATE INTERACTIONS *
1010 **************************/
1011
1012 if (gmx_mm_any_lt(rsq33,rcutoff2))
1013 {
1014
1015 /* REACTION-FIELD ELECTROSTATICS */
1016 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_add_pd(rinv33,_mm_mul_pd(krf,rsq33)),crf));
1017 felec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
1018
1019 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
1020
1021 /* Update potential sum for this i atom from the interaction with this j atom. */
1022 velec = _mm_and_pd(velec,cutoff_mask);
1023 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1024 velecsum = _mm_add_pd(velecsum,velec);
1025
1026 fscal = felec;
1027
1028 fscal = _mm_and_pd(fscal,cutoff_mask);
1029
1030 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1031
1032 /* Calculate temporary vectorial force */
1033 tx = _mm_mul_pd(fscal,dx33);
1034 ty = _mm_mul_pd(fscal,dy33);
1035 tz = _mm_mul_pd(fscal,dz33);
1036
1037 /* Update vectorial force */
1038 fix3 = _mm_add_pd(fix3,tx);
1039 fiy3 = _mm_add_pd(fiy3,ty);
1040 fiz3 = _mm_add_pd(fiz3,tz);
1041
1042 fjx3 = _mm_add_pd(fjx3,tx);
1043 fjy3 = _mm_add_pd(fjy3,ty);
1044 fjz3 = _mm_add_pd(fjz3,tz);
1045
1046 }
1047
1048 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1049
1050 /* Inner loop uses 324 flops */
1051 }
1052
1053 /* End of innermost loop */
1054
1055 gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1056 f+i_coord_offset+DIM,fshift+i_shift_offset);
1057
1058 ggid = gid[iidx];
1059 /* Update potential energies */
1060 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1061
1062 /* Increment number of inner iterations */
1063 inneriter += j_index_end - j_index_start;
1064
1065 /* Outer loop uses 19 flops */
1066 }
1067
1068 /* Increment number of outer iterations */
1069 outeriter += nri;
1070
1071 /* Update outer/inner flops */
1072
1073 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*324);
1074 }
1075 /*
1076 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwNone_GeomW4W4_F_sse2_double
1077 * Electrostatics interaction: ReactionField
1078 * VdW interaction: None
1079 * Geometry: Water4-Water4
1080 * Calculate force/pot: Force
1081 */
1082 void
1083 nb_kernel_ElecRFCut_VdwNone_GeomW4W4_F_sse2_double
1084 (t_nblist * gmx_restrict nlist,
1085 rvec * gmx_restrict xx,
1086 rvec * gmx_restrict ff,
1087 struct t_forcerec * gmx_restrict fr,
1088 t_mdatoms * gmx_restrict mdatoms,
1089 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1090 t_nrnb * gmx_restrict nrnb)
1091 {
1092 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1093 * just 0 for non-waters.
1094 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1095 * jnr indices corresponding to data put in the four positions in the SIMD register.
1096 */
1097 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1098 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1099 int jnrA,jnrB;
1100 int j_coord_offsetA,j_coord_offsetB;
1101 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1102 real rcutoff_scalar;
1103 real *shiftvec,*fshift,*x,*f;
1104 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1105 int vdwioffset1;
1106 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1107 int vdwioffset2;
1108 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1109 int vdwioffset3;
1110 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1111 int vdwjidx1A,vdwjidx1B;
1112 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1113 int vdwjidx2A,vdwjidx2B;
1114 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1115 int vdwjidx3A,vdwjidx3B;
1116 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1117 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1118 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1119 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1120 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1121 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1122 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1123 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1124 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1125 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1126 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1127 real *charge;
1128 __m128d dummy_mask,cutoff_mask;
1129 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1130 __m128d one = _mm_set1_pd(1.0);
1131 __m128d two = _mm_set1_pd(2.0);
1132 x = xx[0];
1133 f = ff[0];
1134
1135 nri = nlist->nri;
1136 iinr = nlist->iinr;
1137 jindex = nlist->jindex;
1138 jjnr = nlist->jjnr;
1139 shiftidx = nlist->shift;
1140 gid = nlist->gid;
1141 shiftvec = fr->shift_vec[0];
1142 fshift = fr->fshift[0];
1143 facel = _mm_set1_pd(fr->ic->epsfac);
1144 charge = mdatoms->chargeA;
1145 krf = _mm_set1_pd(fr->ic->k_rf);
1146 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
1147 crf = _mm_set1_pd(fr->ic->c_rf);
1148
1149 /* Setup water-specific parameters */
1150 inr = nlist->iinr[0];
1151 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1152 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1153 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1154
1155 jq1 = _mm_set1_pd(charge[inr+1]);
1156 jq2 = _mm_set1_pd(charge[inr+2]);
1157 jq3 = _mm_set1_pd(charge[inr+3]);
1158 qq11 = _mm_mul_pd(iq1,jq1);
1159 qq12 = _mm_mul_pd(iq1,jq2);
1160 qq13 = _mm_mul_pd(iq1,jq3);
1161 qq21 = _mm_mul_pd(iq2,jq1);
1162 qq22 = _mm_mul_pd(iq2,jq2);
1163 qq23 = _mm_mul_pd(iq2,jq3);
1164 qq31 = _mm_mul_pd(iq3,jq1);
1165 qq32 = _mm_mul_pd(iq3,jq2);
1166 qq33 = _mm_mul_pd(iq3,jq3);
1167
1168 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1169 rcutoff_scalar = fr->ic->rcoulomb;
1170 rcutoff = _mm_set1_pd(rcutoff_scalar);
1171 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
1172
1173 /* Avoid stupid compiler warnings */
1174 jnrA = jnrB = 0;
1175 j_coord_offsetA = 0;
1176 j_coord_offsetB = 0;
1177
1178 outeriter = 0;
1179 inneriter = 0;
1180
1181 /* Start outer loop over neighborlists */
1182 for(iidx=0; iidx<nri; iidx++)
1183 {
1184 /* Load shift vector for this list */
1185 i_shift_offset = DIM*shiftidx[iidx];
1186
1187 /* Load limits for loop over neighbors */
1188 j_index_start = jindex[iidx];
1189 j_index_end = jindex[iidx+1];
1190
1191 /* Get outer coordinate index */
1192 inr = iinr[iidx];
1193 i_coord_offset = DIM*inr;
1194
1195 /* Load i particle coords and add shift vector */
1196 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
1197 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1198
1199 fix1 = _mm_setzero_pd();
1200 fiy1 = _mm_setzero_pd();
1201 fiz1 = _mm_setzero_pd();
1202 fix2 = _mm_setzero_pd();
1203 fiy2 = _mm_setzero_pd();
1204 fiz2 = _mm_setzero_pd();
1205 fix3 = _mm_setzero_pd();
1206 fiy3 = _mm_setzero_pd();
1207 fiz3 = _mm_setzero_pd();
1208
1209 /* Start inner kernel loop */
1210 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1211 {
1212
1213 /* Get j neighbor index, and coordinate index */
1214 jnrA = jjnr[jidx];
1215 jnrB = jjnr[jidx+1];
1216 j_coord_offsetA = DIM*jnrA;
1217 j_coord_offsetB = DIM*jnrB;
1218
1219 /* load j atom coordinates */
1220 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1221 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1222
1223 /* Calculate displacement vector */
1224 dx11 = _mm_sub_pd(ix1,jx1);
1225 dy11 = _mm_sub_pd(iy1,jy1);
1226 dz11 = _mm_sub_pd(iz1,jz1);
1227 dx12 = _mm_sub_pd(ix1,jx2);
1228 dy12 = _mm_sub_pd(iy1,jy2);
1229 dz12 = _mm_sub_pd(iz1,jz2);
1230 dx13 = _mm_sub_pd(ix1,jx3);
1231 dy13 = _mm_sub_pd(iy1,jy3);
1232 dz13 = _mm_sub_pd(iz1,jz3);
1233 dx21 = _mm_sub_pd(ix2,jx1);
1234 dy21 = _mm_sub_pd(iy2,jy1);
1235 dz21 = _mm_sub_pd(iz2,jz1);
1236 dx22 = _mm_sub_pd(ix2,jx2);
1237 dy22 = _mm_sub_pd(iy2,jy2);
1238 dz22 = _mm_sub_pd(iz2,jz2);
1239 dx23 = _mm_sub_pd(ix2,jx3);
1240 dy23 = _mm_sub_pd(iy2,jy3);
1241 dz23 = _mm_sub_pd(iz2,jz3);
1242 dx31 = _mm_sub_pd(ix3,jx1);
1243 dy31 = _mm_sub_pd(iy3,jy1);
1244 dz31 = _mm_sub_pd(iz3,jz1);
1245 dx32 = _mm_sub_pd(ix3,jx2);
1246 dy32 = _mm_sub_pd(iy3,jy2);
1247 dz32 = _mm_sub_pd(iz3,jz2);
1248 dx33 = _mm_sub_pd(ix3,jx3);
1249 dy33 = _mm_sub_pd(iy3,jy3);
1250 dz33 = _mm_sub_pd(iz3,jz3);
1251
1252 /* Calculate squared distance and things based on it */
1253 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1254 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1255 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1256 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1257 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1258 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1259 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1260 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1261 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1262
1263 rinv11 = sse2_invsqrt_d(rsq11);
1264 rinv12 = sse2_invsqrt_d(rsq12);
1265 rinv13 = sse2_invsqrt_d(rsq13);
1266 rinv21 = sse2_invsqrt_d(rsq21);
1267 rinv22 = sse2_invsqrt_d(rsq22);
1268 rinv23 = sse2_invsqrt_d(rsq23);
1269 rinv31 = sse2_invsqrt_d(rsq31);
1270 rinv32 = sse2_invsqrt_d(rsq32);
1271 rinv33 = sse2_invsqrt_d(rsq33);
1272
1273 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1274 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1275 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1276 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1277 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1278 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1279 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1280 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1281 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1282
1283 fjx1 = _mm_setzero_pd();
1284 fjy1 = _mm_setzero_pd();
1285 fjz1 = _mm_setzero_pd();
1286 fjx2 = _mm_setzero_pd();
1287 fjy2 = _mm_setzero_pd();
1288 fjz2 = _mm_setzero_pd();
1289 fjx3 = _mm_setzero_pd();
1290 fjy3 = _mm_setzero_pd();
1291 fjz3 = _mm_setzero_pd();
1292
1293 /**************************
1294 * CALCULATE INTERACTIONS *
1295 **************************/
1296
1297 if (gmx_mm_any_lt(rsq11,rcutoff2))
1298 {
1299
1300 /* REACTION-FIELD ELECTROSTATICS */
1301 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1302
1303 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1304
1305 fscal = felec;
1306
1307 fscal = _mm_and_pd(fscal,cutoff_mask);
1308
1309 /* Calculate temporary vectorial force */
1310 tx = _mm_mul_pd(fscal,dx11);
1311 ty = _mm_mul_pd(fscal,dy11);
1312 tz = _mm_mul_pd(fscal,dz11);
1313
1314 /* Update vectorial force */
1315 fix1 = _mm_add_pd(fix1,tx);
1316 fiy1 = _mm_add_pd(fiy1,ty);
1317 fiz1 = _mm_add_pd(fiz1,tz);
1318
1319 fjx1 = _mm_add_pd(fjx1,tx);
1320 fjy1 = _mm_add_pd(fjy1,ty);
1321 fjz1 = _mm_add_pd(fjz1,tz);
1322
1323 }
1324
1325 /**************************
1326 * CALCULATE INTERACTIONS *
1327 **************************/
1328
1329 if (gmx_mm_any_lt(rsq12,rcutoff2))
1330 {
1331
1332 /* REACTION-FIELD ELECTROSTATICS */
1333 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1334
1335 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1336
1337 fscal = felec;
1338
1339 fscal = _mm_and_pd(fscal,cutoff_mask);
1340
1341 /* Calculate temporary vectorial force */
1342 tx = _mm_mul_pd(fscal,dx12);
1343 ty = _mm_mul_pd(fscal,dy12);
1344 tz = _mm_mul_pd(fscal,dz12);
1345
1346 /* Update vectorial force */
1347 fix1 = _mm_add_pd(fix1,tx);
1348 fiy1 = _mm_add_pd(fiy1,ty);
1349 fiz1 = _mm_add_pd(fiz1,tz);
1350
1351 fjx2 = _mm_add_pd(fjx2,tx);
1352 fjy2 = _mm_add_pd(fjy2,ty);
1353 fjz2 = _mm_add_pd(fjz2,tz);
1354
1355 }
1356
1357 /**************************
1358 * CALCULATE INTERACTIONS *
1359 **************************/
1360
1361 if (gmx_mm_any_lt(rsq13,rcutoff2))
1362 {
1363
1364 /* REACTION-FIELD ELECTROSTATICS */
1365 felec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
1366
1367 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
1368
1369 fscal = felec;
1370
1371 fscal = _mm_and_pd(fscal,cutoff_mask);
1372
1373 /* Calculate temporary vectorial force */
1374 tx = _mm_mul_pd(fscal,dx13);
1375 ty = _mm_mul_pd(fscal,dy13);
1376 tz = _mm_mul_pd(fscal,dz13);
1377
1378 /* Update vectorial force */
1379 fix1 = _mm_add_pd(fix1,tx);
1380 fiy1 = _mm_add_pd(fiy1,ty);
1381 fiz1 = _mm_add_pd(fiz1,tz);
1382
1383 fjx3 = _mm_add_pd(fjx3,tx);
1384 fjy3 = _mm_add_pd(fjy3,ty);
1385 fjz3 = _mm_add_pd(fjz3,tz);
1386
1387 }
1388
1389 /**************************
1390 * CALCULATE INTERACTIONS *
1391 **************************/
1392
1393 if (gmx_mm_any_lt(rsq21,rcutoff2))
1394 {
1395
1396 /* REACTION-FIELD ELECTROSTATICS */
1397 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1398
1399 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1400
1401 fscal = felec;
1402
1403 fscal = _mm_and_pd(fscal,cutoff_mask);
1404
1405 /* Calculate temporary vectorial force */
1406 tx = _mm_mul_pd(fscal,dx21);
1407 ty = _mm_mul_pd(fscal,dy21);
1408 tz = _mm_mul_pd(fscal,dz21);
1409
1410 /* Update vectorial force */
1411 fix2 = _mm_add_pd(fix2,tx);
1412 fiy2 = _mm_add_pd(fiy2,ty);
1413 fiz2 = _mm_add_pd(fiz2,tz);
1414
1415 fjx1 = _mm_add_pd(fjx1,tx);
1416 fjy1 = _mm_add_pd(fjy1,ty);
1417 fjz1 = _mm_add_pd(fjz1,tz);
1418
1419 }
1420
1421 /**************************
1422 * CALCULATE INTERACTIONS *
1423 **************************/
1424
1425 if (gmx_mm_any_lt(rsq22,rcutoff2))
1426 {
1427
1428 /* REACTION-FIELD ELECTROSTATICS */
1429 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1430
1431 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1432
1433 fscal = felec;
1434
1435 fscal = _mm_and_pd(fscal,cutoff_mask);
1436
1437 /* Calculate temporary vectorial force */
1438 tx = _mm_mul_pd(fscal,dx22);
1439 ty = _mm_mul_pd(fscal,dy22);
1440 tz = _mm_mul_pd(fscal,dz22);
1441
1442 /* Update vectorial force */
1443 fix2 = _mm_add_pd(fix2,tx);
1444 fiy2 = _mm_add_pd(fiy2,ty);
1445 fiz2 = _mm_add_pd(fiz2,tz);
1446
1447 fjx2 = _mm_add_pd(fjx2,tx);
1448 fjy2 = _mm_add_pd(fjy2,ty);
1449 fjz2 = _mm_add_pd(fjz2,tz);
1450
1451 }
1452
1453 /**************************
1454 * CALCULATE INTERACTIONS *
1455 **************************/
1456
1457 if (gmx_mm_any_lt(rsq23,rcutoff2))
1458 {
1459
1460 /* REACTION-FIELD ELECTROSTATICS */
1461 felec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
1462
1463 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
1464
1465 fscal = felec;
1466
1467 fscal = _mm_and_pd(fscal,cutoff_mask);
1468
1469 /* Calculate temporary vectorial force */
1470 tx = _mm_mul_pd(fscal,dx23);
1471 ty = _mm_mul_pd(fscal,dy23);
1472 tz = _mm_mul_pd(fscal,dz23);
1473
1474 /* Update vectorial force */
1475 fix2 = _mm_add_pd(fix2,tx);
1476 fiy2 = _mm_add_pd(fiy2,ty);
1477 fiz2 = _mm_add_pd(fiz2,tz);
1478
1479 fjx3 = _mm_add_pd(fjx3,tx);
1480 fjy3 = _mm_add_pd(fjy3,ty);
1481 fjz3 = _mm_add_pd(fjz3,tz);
1482
1483 }
1484
1485 /**************************
1486 * CALCULATE INTERACTIONS *
1487 **************************/
1488
1489 if (gmx_mm_any_lt(rsq31,rcutoff2))
1490 {
1491
1492 /* REACTION-FIELD ELECTROSTATICS */
1493 felec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
1494
1495 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
1496
1497 fscal = felec;
1498
1499 fscal = _mm_and_pd(fscal,cutoff_mask);
1500
1501 /* Calculate temporary vectorial force */
1502 tx = _mm_mul_pd(fscal,dx31);
1503 ty = _mm_mul_pd(fscal,dy31);
1504 tz = _mm_mul_pd(fscal,dz31);
1505
1506 /* Update vectorial force */
1507 fix3 = _mm_add_pd(fix3,tx);
1508 fiy3 = _mm_add_pd(fiy3,ty);
1509 fiz3 = _mm_add_pd(fiz3,tz);
1510
1511 fjx1 = _mm_add_pd(fjx1,tx);
1512 fjy1 = _mm_add_pd(fjy1,ty);
1513 fjz1 = _mm_add_pd(fjz1,tz);
1514
1515 }
1516
1517 /**************************
1518 * CALCULATE INTERACTIONS *
1519 **************************/
1520
1521 if (gmx_mm_any_lt(rsq32,rcutoff2))
1522 {
1523
1524 /* REACTION-FIELD ELECTROSTATICS */
1525 felec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
1526
1527 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
1528
1529 fscal = felec;
1530
1531 fscal = _mm_and_pd(fscal,cutoff_mask);
1532
1533 /* Calculate temporary vectorial force */
1534 tx = _mm_mul_pd(fscal,dx32);
1535 ty = _mm_mul_pd(fscal,dy32);
1536 tz = _mm_mul_pd(fscal,dz32);
1537
1538 /* Update vectorial force */
1539 fix3 = _mm_add_pd(fix3,tx);
1540 fiy3 = _mm_add_pd(fiy3,ty);
1541 fiz3 = _mm_add_pd(fiz3,tz);
1542
1543 fjx2 = _mm_add_pd(fjx2,tx);
1544 fjy2 = _mm_add_pd(fjy2,ty);
1545 fjz2 = _mm_add_pd(fjz2,tz);
1546
1547 }
1548
1549 /**************************
1550 * CALCULATE INTERACTIONS *
1551 **************************/
1552
1553 if (gmx_mm_any_lt(rsq33,rcutoff2))
1554 {
1555
1556 /* REACTION-FIELD ELECTROSTATICS */
1557 felec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
1558
1559 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
1560
1561 fscal = felec;
1562
1563 fscal = _mm_and_pd(fscal,cutoff_mask);
1564
1565 /* Calculate temporary vectorial force */
1566 tx = _mm_mul_pd(fscal,dx33);
1567 ty = _mm_mul_pd(fscal,dy33);
1568 tz = _mm_mul_pd(fscal,dz33);
1569
1570 /* Update vectorial force */
1571 fix3 = _mm_add_pd(fix3,tx);
1572 fiy3 = _mm_add_pd(fiy3,ty);
1573 fiz3 = _mm_add_pd(fiz3,tz);
1574
1575 fjx3 = _mm_add_pd(fjx3,tx);
1576 fjy3 = _mm_add_pd(fjy3,ty);
1577 fjz3 = _mm_add_pd(fjz3,tz);
1578
1579 }
1580
1581 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA+DIM,f+j_coord_offsetB+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1582
1583 /* Inner loop uses 270 flops */
1584 }
1585
1586 if(jidx<j_index_end)
1587 {
1588
1589 jnrA = jjnr[jidx];
1590 j_coord_offsetA = DIM*jnrA;
1591
1592 /* load j atom coordinates */
1593 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA+DIM,
1594 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1595
1596 /* Calculate displacement vector */
1597 dx11 = _mm_sub_pd(ix1,jx1);
1598 dy11 = _mm_sub_pd(iy1,jy1);
1599 dz11 = _mm_sub_pd(iz1,jz1);
1600 dx12 = _mm_sub_pd(ix1,jx2);
1601 dy12 = _mm_sub_pd(iy1,jy2);
1602 dz12 = _mm_sub_pd(iz1,jz2);
1603 dx13 = _mm_sub_pd(ix1,jx3);
1604 dy13 = _mm_sub_pd(iy1,jy3);
1605 dz13 = _mm_sub_pd(iz1,jz3);
1606 dx21 = _mm_sub_pd(ix2,jx1);
1607 dy21 = _mm_sub_pd(iy2,jy1);
1608 dz21 = _mm_sub_pd(iz2,jz1);
1609 dx22 = _mm_sub_pd(ix2,jx2);
1610 dy22 = _mm_sub_pd(iy2,jy2);
1611 dz22 = _mm_sub_pd(iz2,jz2);
1612 dx23 = _mm_sub_pd(ix2,jx3);
1613 dy23 = _mm_sub_pd(iy2,jy3);
1614 dz23 = _mm_sub_pd(iz2,jz3);
1615 dx31 = _mm_sub_pd(ix3,jx1);
1616 dy31 = _mm_sub_pd(iy3,jy1);
1617 dz31 = _mm_sub_pd(iz3,jz1);
1618 dx32 = _mm_sub_pd(ix3,jx2);
1619 dy32 = _mm_sub_pd(iy3,jy2);
1620 dz32 = _mm_sub_pd(iz3,jz2);
1621 dx33 = _mm_sub_pd(ix3,jx3);
1622 dy33 = _mm_sub_pd(iy3,jy3);
1623 dz33 = _mm_sub_pd(iz3,jz3);
1624
1625 /* Calculate squared distance and things based on it */
1626 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1627 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1628 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1629 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1630 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1631 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1632 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1633 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1634 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1635
1636 rinv11 = sse2_invsqrt_d(rsq11);
1637 rinv12 = sse2_invsqrt_d(rsq12);
1638 rinv13 = sse2_invsqrt_d(rsq13);
1639 rinv21 = sse2_invsqrt_d(rsq21);
1640 rinv22 = sse2_invsqrt_d(rsq22);
1641 rinv23 = sse2_invsqrt_d(rsq23);
1642 rinv31 = sse2_invsqrt_d(rsq31);
1643 rinv32 = sse2_invsqrt_d(rsq32);
1644 rinv33 = sse2_invsqrt_d(rsq33);
1645
1646 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1647 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1648 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1649 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1650 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1651 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1652 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1653 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1654 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1655
1656 fjx1 = _mm_setzero_pd();
1657 fjy1 = _mm_setzero_pd();
1658 fjz1 = _mm_setzero_pd();
1659 fjx2 = _mm_setzero_pd();
1660 fjy2 = _mm_setzero_pd();
1661 fjz2 = _mm_setzero_pd();
1662 fjx3 = _mm_setzero_pd();
1663 fjy3 = _mm_setzero_pd();
1664 fjz3 = _mm_setzero_pd();
1665
1666 /**************************
1667 * CALCULATE INTERACTIONS *
1668 **************************/
1669
1670 if (gmx_mm_any_lt(rsq11,rcutoff2))
1671 {
1672
1673 /* REACTION-FIELD ELECTROSTATICS */
1674 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1675
1676 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1677
1678 fscal = felec;
1679
1680 fscal = _mm_and_pd(fscal,cutoff_mask);
1681
1682 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1683
1684 /* Calculate temporary vectorial force */
1685 tx = _mm_mul_pd(fscal,dx11);
1686 ty = _mm_mul_pd(fscal,dy11);
1687 tz = _mm_mul_pd(fscal,dz11);
1688
1689 /* Update vectorial force */
1690 fix1 = _mm_add_pd(fix1,tx);
1691 fiy1 = _mm_add_pd(fiy1,ty);
1692 fiz1 = _mm_add_pd(fiz1,tz);
1693
1694 fjx1 = _mm_add_pd(fjx1,tx);
1695 fjy1 = _mm_add_pd(fjy1,ty);
1696 fjz1 = _mm_add_pd(fjz1,tz);
1697
1698 }
1699
1700 /**************************
1701 * CALCULATE INTERACTIONS *
1702 **************************/
1703
1704 if (gmx_mm_any_lt(rsq12,rcutoff2))
1705 {
1706
1707 /* REACTION-FIELD ELECTROSTATICS */
1708 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1709
1710 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1711
1712 fscal = felec;
1713
1714 fscal = _mm_and_pd(fscal,cutoff_mask);
1715
1716 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1717
1718 /* Calculate temporary vectorial force */
1719 tx = _mm_mul_pd(fscal,dx12);
1720 ty = _mm_mul_pd(fscal,dy12);
1721 tz = _mm_mul_pd(fscal,dz12);
1722
1723 /* Update vectorial force */
1724 fix1 = _mm_add_pd(fix1,tx);
1725 fiy1 = _mm_add_pd(fiy1,ty);
1726 fiz1 = _mm_add_pd(fiz1,tz);
1727
1728 fjx2 = _mm_add_pd(fjx2,tx);
1729 fjy2 = _mm_add_pd(fjy2,ty);
1730 fjz2 = _mm_add_pd(fjz2,tz);
1731
1732 }
1733
1734 /**************************
1735 * CALCULATE INTERACTIONS *
1736 **************************/
1737
1738 if (gmx_mm_any_lt(rsq13,rcutoff2))
1739 {
1740
1741 /* REACTION-FIELD ELECTROSTATICS */
1742 felec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
1743
1744 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
1745
1746 fscal = felec;
1747
1748 fscal = _mm_and_pd(fscal,cutoff_mask);
1749
1750 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1751
1752 /* Calculate temporary vectorial force */
1753 tx = _mm_mul_pd(fscal,dx13);
1754 ty = _mm_mul_pd(fscal,dy13);
1755 tz = _mm_mul_pd(fscal,dz13);
1756
1757 /* Update vectorial force */
1758 fix1 = _mm_add_pd(fix1,tx);
1759 fiy1 = _mm_add_pd(fiy1,ty);
1760 fiz1 = _mm_add_pd(fiz1,tz);
1761
1762 fjx3 = _mm_add_pd(fjx3,tx);
1763 fjy3 = _mm_add_pd(fjy3,ty);
1764 fjz3 = _mm_add_pd(fjz3,tz);
1765
1766 }
1767
1768 /**************************
1769 * CALCULATE INTERACTIONS *
1770 **************************/
1771
1772 if (gmx_mm_any_lt(rsq21,rcutoff2))
1773 {
1774
1775 /* REACTION-FIELD ELECTROSTATICS */
1776 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1777
1778 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1779
1780 fscal = felec;
1781
1782 fscal = _mm_and_pd(fscal,cutoff_mask);
1783
1784 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1785
1786 /* Calculate temporary vectorial force */
1787 tx = _mm_mul_pd(fscal,dx21);
1788 ty = _mm_mul_pd(fscal,dy21);
1789 tz = _mm_mul_pd(fscal,dz21);
1790
1791 /* Update vectorial force */
1792 fix2 = _mm_add_pd(fix2,tx);
1793 fiy2 = _mm_add_pd(fiy2,ty);
1794 fiz2 = _mm_add_pd(fiz2,tz);
1795
1796 fjx1 = _mm_add_pd(fjx1,tx);
1797 fjy1 = _mm_add_pd(fjy1,ty);
1798 fjz1 = _mm_add_pd(fjz1,tz);
1799
1800 }
1801
1802 /**************************
1803 * CALCULATE INTERACTIONS *
1804 **************************/
1805
1806 if (gmx_mm_any_lt(rsq22,rcutoff2))
1807 {
1808
1809 /* REACTION-FIELD ELECTROSTATICS */
1810 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1811
1812 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1813
1814 fscal = felec;
1815
1816 fscal = _mm_and_pd(fscal,cutoff_mask);
1817
1818 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1819
1820 /* Calculate temporary vectorial force */
1821 tx = _mm_mul_pd(fscal,dx22);
1822 ty = _mm_mul_pd(fscal,dy22);
1823 tz = _mm_mul_pd(fscal,dz22);
1824
1825 /* Update vectorial force */
1826 fix2 = _mm_add_pd(fix2,tx);
1827 fiy2 = _mm_add_pd(fiy2,ty);
1828 fiz2 = _mm_add_pd(fiz2,tz);
1829
1830 fjx2 = _mm_add_pd(fjx2,tx);
1831 fjy2 = _mm_add_pd(fjy2,ty);
1832 fjz2 = _mm_add_pd(fjz2,tz);
1833
1834 }
1835
1836 /**************************
1837 * CALCULATE INTERACTIONS *
1838 **************************/
1839
1840 if (gmx_mm_any_lt(rsq23,rcutoff2))
1841 {
1842
1843 /* REACTION-FIELD ELECTROSTATICS */
1844 felec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
1845
1846 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
1847
1848 fscal = felec;
1849
1850 fscal = _mm_and_pd(fscal,cutoff_mask);
1851
1852 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1853
1854 /* Calculate temporary vectorial force */
1855 tx = _mm_mul_pd(fscal,dx23);
1856 ty = _mm_mul_pd(fscal,dy23);
1857 tz = _mm_mul_pd(fscal,dz23);
1858
1859 /* Update vectorial force */
1860 fix2 = _mm_add_pd(fix2,tx);
1861 fiy2 = _mm_add_pd(fiy2,ty);
1862 fiz2 = _mm_add_pd(fiz2,tz);
1863
1864 fjx3 = _mm_add_pd(fjx3,tx);
1865 fjy3 = _mm_add_pd(fjy3,ty);
1866 fjz3 = _mm_add_pd(fjz3,tz);
1867
1868 }
1869
1870 /**************************
1871 * CALCULATE INTERACTIONS *
1872 **************************/
1873
1874 if (gmx_mm_any_lt(rsq31,rcutoff2))
1875 {
1876
1877 /* REACTION-FIELD ELECTROSTATICS */
1878 felec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
1879
1880 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
1881
1882 fscal = felec;
1883
1884 fscal = _mm_and_pd(fscal,cutoff_mask);
1885
1886 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1887
1888 /* Calculate temporary vectorial force */
1889 tx = _mm_mul_pd(fscal,dx31);
1890 ty = _mm_mul_pd(fscal,dy31);
1891 tz = _mm_mul_pd(fscal,dz31);
1892
1893 /* Update vectorial force */
1894 fix3 = _mm_add_pd(fix3,tx);
1895 fiy3 = _mm_add_pd(fiy3,ty);
1896 fiz3 = _mm_add_pd(fiz3,tz);
1897
1898 fjx1 = _mm_add_pd(fjx1,tx);
1899 fjy1 = _mm_add_pd(fjy1,ty);
1900 fjz1 = _mm_add_pd(fjz1,tz);
1901
1902 }
1903
1904 /**************************
1905 * CALCULATE INTERACTIONS *
1906 **************************/
1907
1908 if (gmx_mm_any_lt(rsq32,rcutoff2))
1909 {
1910
1911 /* REACTION-FIELD ELECTROSTATICS */
1912 felec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
1913
1914 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
1915
1916 fscal = felec;
1917
1918 fscal = _mm_and_pd(fscal,cutoff_mask);
1919
1920 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1921
1922 /* Calculate temporary vectorial force */
1923 tx = _mm_mul_pd(fscal,dx32);
1924 ty = _mm_mul_pd(fscal,dy32);
1925 tz = _mm_mul_pd(fscal,dz32);
1926
1927 /* Update vectorial force */
1928 fix3 = _mm_add_pd(fix3,tx);
1929 fiy3 = _mm_add_pd(fiy3,ty);
1930 fiz3 = _mm_add_pd(fiz3,tz);
1931
1932 fjx2 = _mm_add_pd(fjx2,tx);
1933 fjy2 = _mm_add_pd(fjy2,ty);
1934 fjz2 = _mm_add_pd(fjz2,tz);
1935
1936 }
1937
1938 /**************************
1939 * CALCULATE INTERACTIONS *
1940 **************************/
1941
1942 if (gmx_mm_any_lt(rsq33,rcutoff2))
1943 {
1944
1945 /* REACTION-FIELD ELECTROSTATICS */
1946 felec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
1947
1948 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
1949
1950 fscal = felec;
1951
1952 fscal = _mm_and_pd(fscal,cutoff_mask);
1953
1954 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1955
1956 /* Calculate temporary vectorial force */
1957 tx = _mm_mul_pd(fscal,dx33);
1958 ty = _mm_mul_pd(fscal,dy33);
1959 tz = _mm_mul_pd(fscal,dz33);
1960
1961 /* Update vectorial force */
1962 fix3 = _mm_add_pd(fix3,tx);
1963 fiy3 = _mm_add_pd(fiy3,ty);
1964 fiz3 = _mm_add_pd(fiz3,tz);
1965
1966 fjx3 = _mm_add_pd(fjx3,tx);
1967 fjy3 = _mm_add_pd(fjy3,ty);
1968 fjz3 = _mm_add_pd(fjz3,tz);
1969
1970 }
1971
1972 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1973
1974 /* Inner loop uses 270 flops */
1975 }
1976
1977 /* End of innermost loop */
1978
1979 gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1980 f+i_coord_offset+DIM,fshift+i_shift_offset);
1981
1982 /* Increment number of inner iterations */
1983 inneriter += j_index_end - j_index_start;
1984
1985 /* Outer loop uses 18 flops */
1986 }
1987
1988 /* Increment number of outer iterations */
1989 outeriter += nri;
1990
1991 /* Update outer/inner flops */
1992
1993 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*270);
1994 }
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