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Remove all unnecessary HAVE_CONFIG_H
[gromacs.git] / src / gromacs / gmxlib / nonbonded / nb_kernel_avx_256_single / nb_kernel_ElecRF_VdwNone_GeomW4P1_avx_256_single.c
blob1adc1a6ec2e03077a51e455cab52b6c406a1a844
1 /*
2 * This file is part of the GROMACS molecular simulation package.
3 *
4 * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
8 *
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
13 *
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
18 *
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
23 *
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
31 *
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
34 */
35 /*
36 * Note: this file was generated by the GROMACS avx_256_single kernel generator.
37 */
38 #include "config.h"
39
40 #include <math.h>
41
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "nrnb.h"
46
47 #include "gromacs/simd/math_x86_avx_256_single.h"
48 #include "kernelutil_x86_avx_256_single.h"
49
50 /*
51 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwNone_GeomW4P1_VF_avx_256_single
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: None
54 * Geometry: Water4-Particle
55 * Calculate force/pot: PotentialAndForce
56 */
57 void
58 nb_kernel_ElecRF_VdwNone_GeomW4P1_VF_avx_256_single
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
66 {
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
71 */
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrE,jnrF,jnrG,jnrH;
76 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
77 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
78 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
80 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
81 real rcutoff_scalar;
82 real *shiftvec,*fshift,*x,*f;
83 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
84 real scratch[4*DIM];
85 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 real * vdwioffsetptr1;
87 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 real * vdwioffsetptr2;
89 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
90 real * vdwioffsetptr3;
91 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
92 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
93 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
94 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
95 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
96 __m256 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
97 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
98 real *charge;
99 __m256 dummy_mask,cutoff_mask;
100 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
101 __m256 one = _mm256_set1_ps(1.0);
102 __m256 two = _mm256_set1_ps(2.0);
103 x = xx[0];
104 f = ff[0];
105
106 nri = nlist->nri;
107 iinr = nlist->iinr;
108 jindex = nlist->jindex;
109 jjnr = nlist->jjnr;
110 shiftidx = nlist->shift;
111 gid = nlist->gid;
112 shiftvec = fr->shift_vec[0];
113 fshift = fr->fshift[0];
114 facel = _mm256_set1_ps(fr->epsfac);
115 charge = mdatoms->chargeA;
116 krf = _mm256_set1_ps(fr->ic->k_rf);
117 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
118 crf = _mm256_set1_ps(fr->ic->c_rf);
119
120 /* Setup water-specific parameters */
121 inr = nlist->iinr[0];
122 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
123 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
124 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
125
126 /* Avoid stupid compiler warnings */
127 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
128 j_coord_offsetA = 0;
129 j_coord_offsetB = 0;
130 j_coord_offsetC = 0;
131 j_coord_offsetD = 0;
132 j_coord_offsetE = 0;
133 j_coord_offsetF = 0;
134 j_coord_offsetG = 0;
135 j_coord_offsetH = 0;
136
137 outeriter = 0;
138 inneriter = 0;
139
140 for(iidx=0;iidx<4*DIM;iidx++)
141 {
142 scratch[iidx] = 0.0;
143 }
144
145 /* Start outer loop over neighborlists */
146 for(iidx=0; iidx<nri; iidx++)
147 {
148 /* Load shift vector for this list */
149 i_shift_offset = DIM*shiftidx[iidx];
150
151 /* Load limits for loop over neighbors */
152 j_index_start = jindex[iidx];
153 j_index_end = jindex[iidx+1];
154
155 /* Get outer coordinate index */
156 inr = iinr[iidx];
157 i_coord_offset = DIM*inr;
158
159 /* Load i particle coords and add shift vector */
160 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
161 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
162
163 fix1 = _mm256_setzero_ps();
164 fiy1 = _mm256_setzero_ps();
165 fiz1 = _mm256_setzero_ps();
166 fix2 = _mm256_setzero_ps();
167 fiy2 = _mm256_setzero_ps();
168 fiz2 = _mm256_setzero_ps();
169 fix3 = _mm256_setzero_ps();
170 fiy3 = _mm256_setzero_ps();
171 fiz3 = _mm256_setzero_ps();
172
173 /* Reset potential sums */
174 velecsum = _mm256_setzero_ps();
175
176 /* Start inner kernel loop */
177 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
178 {
179
180 /* Get j neighbor index, and coordinate index */
181 jnrA = jjnr[jidx];
182 jnrB = jjnr[jidx+1];
183 jnrC = jjnr[jidx+2];
184 jnrD = jjnr[jidx+3];
185 jnrE = jjnr[jidx+4];
186 jnrF = jjnr[jidx+5];
187 jnrG = jjnr[jidx+6];
188 jnrH = jjnr[jidx+7];
189 j_coord_offsetA = DIM*jnrA;
190 j_coord_offsetB = DIM*jnrB;
191 j_coord_offsetC = DIM*jnrC;
192 j_coord_offsetD = DIM*jnrD;
193 j_coord_offsetE = DIM*jnrE;
194 j_coord_offsetF = DIM*jnrF;
195 j_coord_offsetG = DIM*jnrG;
196 j_coord_offsetH = DIM*jnrH;
197
198 /* load j atom coordinates */
199 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
200 x+j_coord_offsetC,x+j_coord_offsetD,
201 x+j_coord_offsetE,x+j_coord_offsetF,
202 x+j_coord_offsetG,x+j_coord_offsetH,
203 &jx0,&jy0,&jz0);
204
205 /* Calculate displacement vector */
206 dx10 = _mm256_sub_ps(ix1,jx0);
207 dy10 = _mm256_sub_ps(iy1,jy0);
208 dz10 = _mm256_sub_ps(iz1,jz0);
209 dx20 = _mm256_sub_ps(ix2,jx0);
210 dy20 = _mm256_sub_ps(iy2,jy0);
211 dz20 = _mm256_sub_ps(iz2,jz0);
212 dx30 = _mm256_sub_ps(ix3,jx0);
213 dy30 = _mm256_sub_ps(iy3,jy0);
214 dz30 = _mm256_sub_ps(iz3,jz0);
215
216 /* Calculate squared distance and things based on it */
217 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
218 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
219 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
220
221 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
222 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
223 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
224
225 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
226 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
227 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
228
229 /* Load parameters for j particles */
230 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
231 charge+jnrC+0,charge+jnrD+0,
232 charge+jnrE+0,charge+jnrF+0,
233 charge+jnrG+0,charge+jnrH+0);
234
235 fjx0 = _mm256_setzero_ps();
236 fjy0 = _mm256_setzero_ps();
237 fjz0 = _mm256_setzero_ps();
238
239 /**************************
240 * CALCULATE INTERACTIONS *
241 **************************/
242
243 /* Compute parameters for interactions between i and j atoms */
244 qq10 = _mm256_mul_ps(iq1,jq0);
245
246 /* REACTION-FIELD ELECTROSTATICS */
247 velec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
248 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
249
250 /* Update potential sum for this i atom from the interaction with this j atom. */
251 velecsum = _mm256_add_ps(velecsum,velec);
252
253 fscal = felec;
254
255 /* Calculate temporary vectorial force */
256 tx = _mm256_mul_ps(fscal,dx10);
257 ty = _mm256_mul_ps(fscal,dy10);
258 tz = _mm256_mul_ps(fscal,dz10);
259
260 /* Update vectorial force */
261 fix1 = _mm256_add_ps(fix1,tx);
262 fiy1 = _mm256_add_ps(fiy1,ty);
263 fiz1 = _mm256_add_ps(fiz1,tz);
264
265 fjx0 = _mm256_add_ps(fjx0,tx);
266 fjy0 = _mm256_add_ps(fjy0,ty);
267 fjz0 = _mm256_add_ps(fjz0,tz);
268
269 /**************************
270 * CALCULATE INTERACTIONS *
271 **************************/
272
273 /* Compute parameters for interactions between i and j atoms */
274 qq20 = _mm256_mul_ps(iq2,jq0);
275
276 /* REACTION-FIELD ELECTROSTATICS */
277 velec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
278 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
279
280 /* Update potential sum for this i atom from the interaction with this j atom. */
281 velecsum = _mm256_add_ps(velecsum,velec);
282
283 fscal = felec;
284
285 /* Calculate temporary vectorial force */
286 tx = _mm256_mul_ps(fscal,dx20);
287 ty = _mm256_mul_ps(fscal,dy20);
288 tz = _mm256_mul_ps(fscal,dz20);
289
290 /* Update vectorial force */
291 fix2 = _mm256_add_ps(fix2,tx);
292 fiy2 = _mm256_add_ps(fiy2,ty);
293 fiz2 = _mm256_add_ps(fiz2,tz);
294
295 fjx0 = _mm256_add_ps(fjx0,tx);
296 fjy0 = _mm256_add_ps(fjy0,ty);
297 fjz0 = _mm256_add_ps(fjz0,tz);
298
299 /**************************
300 * CALCULATE INTERACTIONS *
301 **************************/
302
303 /* Compute parameters for interactions between i and j atoms */
304 qq30 = _mm256_mul_ps(iq3,jq0);
305
306 /* REACTION-FIELD ELECTROSTATICS */
307 velec = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_add_ps(rinv30,_mm256_mul_ps(krf,rsq30)),crf));
308 felec = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_mul_ps(rinv30,rinvsq30),krf2));
309
310 /* Update potential sum for this i atom from the interaction with this j atom. */
311 velecsum = _mm256_add_ps(velecsum,velec);
312
313 fscal = felec;
314
315 /* Calculate temporary vectorial force */
316 tx = _mm256_mul_ps(fscal,dx30);
317 ty = _mm256_mul_ps(fscal,dy30);
318 tz = _mm256_mul_ps(fscal,dz30);
319
320 /* Update vectorial force */
321 fix3 = _mm256_add_ps(fix3,tx);
322 fiy3 = _mm256_add_ps(fiy3,ty);
323 fiz3 = _mm256_add_ps(fiz3,tz);
324
325 fjx0 = _mm256_add_ps(fjx0,tx);
326 fjy0 = _mm256_add_ps(fjy0,ty);
327 fjz0 = _mm256_add_ps(fjz0,tz);
328
329 fjptrA = f+j_coord_offsetA;
330 fjptrB = f+j_coord_offsetB;
331 fjptrC = f+j_coord_offsetC;
332 fjptrD = f+j_coord_offsetD;
333 fjptrE = f+j_coord_offsetE;
334 fjptrF = f+j_coord_offsetF;
335 fjptrG = f+j_coord_offsetG;
336 fjptrH = f+j_coord_offsetH;
337
338 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
339
340 /* Inner loop uses 99 flops */
341 }
342
343 if(jidx<j_index_end)
344 {
345
346 /* Get j neighbor index, and coordinate index */
347 jnrlistA = jjnr[jidx];
348 jnrlistB = jjnr[jidx+1];
349 jnrlistC = jjnr[jidx+2];
350 jnrlistD = jjnr[jidx+3];
351 jnrlistE = jjnr[jidx+4];
352 jnrlistF = jjnr[jidx+5];
353 jnrlistG = jjnr[jidx+6];
354 jnrlistH = jjnr[jidx+7];
355 /* Sign of each element will be negative for non-real atoms.
356 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
357 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
358 */
359 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
360 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
361
362 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
363 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
364 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
365 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
366 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
367 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
368 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
369 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
370 j_coord_offsetA = DIM*jnrA;
371 j_coord_offsetB = DIM*jnrB;
372 j_coord_offsetC = DIM*jnrC;
373 j_coord_offsetD = DIM*jnrD;
374 j_coord_offsetE = DIM*jnrE;
375 j_coord_offsetF = DIM*jnrF;
376 j_coord_offsetG = DIM*jnrG;
377 j_coord_offsetH = DIM*jnrH;
378
379 /* load j atom coordinates */
380 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
381 x+j_coord_offsetC,x+j_coord_offsetD,
382 x+j_coord_offsetE,x+j_coord_offsetF,
383 x+j_coord_offsetG,x+j_coord_offsetH,
384 &jx0,&jy0,&jz0);
385
386 /* Calculate displacement vector */
387 dx10 = _mm256_sub_ps(ix1,jx0);
388 dy10 = _mm256_sub_ps(iy1,jy0);
389 dz10 = _mm256_sub_ps(iz1,jz0);
390 dx20 = _mm256_sub_ps(ix2,jx0);
391 dy20 = _mm256_sub_ps(iy2,jy0);
392 dz20 = _mm256_sub_ps(iz2,jz0);
393 dx30 = _mm256_sub_ps(ix3,jx0);
394 dy30 = _mm256_sub_ps(iy3,jy0);
395 dz30 = _mm256_sub_ps(iz3,jz0);
396
397 /* Calculate squared distance and things based on it */
398 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
399 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
400 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
401
402 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
403 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
404 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
405
406 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
407 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
408 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
409
410 /* Load parameters for j particles */
411 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
412 charge+jnrC+0,charge+jnrD+0,
413 charge+jnrE+0,charge+jnrF+0,
414 charge+jnrG+0,charge+jnrH+0);
415
416 fjx0 = _mm256_setzero_ps();
417 fjy0 = _mm256_setzero_ps();
418 fjz0 = _mm256_setzero_ps();
419
420 /**************************
421 * CALCULATE INTERACTIONS *
422 **************************/
423
424 /* Compute parameters for interactions between i and j atoms */
425 qq10 = _mm256_mul_ps(iq1,jq0);
426
427 /* REACTION-FIELD ELECTROSTATICS */
428 velec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
429 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
430
431 /* Update potential sum for this i atom from the interaction with this j atom. */
432 velec = _mm256_andnot_ps(dummy_mask,velec);
433 velecsum = _mm256_add_ps(velecsum,velec);
434
435 fscal = felec;
436
437 fscal = _mm256_andnot_ps(dummy_mask,fscal);
438
439 /* Calculate temporary vectorial force */
440 tx = _mm256_mul_ps(fscal,dx10);
441 ty = _mm256_mul_ps(fscal,dy10);
442 tz = _mm256_mul_ps(fscal,dz10);
443
444 /* Update vectorial force */
445 fix1 = _mm256_add_ps(fix1,tx);
446 fiy1 = _mm256_add_ps(fiy1,ty);
447 fiz1 = _mm256_add_ps(fiz1,tz);
448
449 fjx0 = _mm256_add_ps(fjx0,tx);
450 fjy0 = _mm256_add_ps(fjy0,ty);
451 fjz0 = _mm256_add_ps(fjz0,tz);
452
453 /**************************
454 * CALCULATE INTERACTIONS *
455 **************************/
456
457 /* Compute parameters for interactions between i and j atoms */
458 qq20 = _mm256_mul_ps(iq2,jq0);
459
460 /* REACTION-FIELD ELECTROSTATICS */
461 velec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
462 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
463
464 /* Update potential sum for this i atom from the interaction with this j atom. */
465 velec = _mm256_andnot_ps(dummy_mask,velec);
466 velecsum = _mm256_add_ps(velecsum,velec);
467
468 fscal = felec;
469
470 fscal = _mm256_andnot_ps(dummy_mask,fscal);
471
472 /* Calculate temporary vectorial force */
473 tx = _mm256_mul_ps(fscal,dx20);
474 ty = _mm256_mul_ps(fscal,dy20);
475 tz = _mm256_mul_ps(fscal,dz20);
476
477 /* Update vectorial force */
478 fix2 = _mm256_add_ps(fix2,tx);
479 fiy2 = _mm256_add_ps(fiy2,ty);
480 fiz2 = _mm256_add_ps(fiz2,tz);
481
482 fjx0 = _mm256_add_ps(fjx0,tx);
483 fjy0 = _mm256_add_ps(fjy0,ty);
484 fjz0 = _mm256_add_ps(fjz0,tz);
485
486 /**************************
487 * CALCULATE INTERACTIONS *
488 **************************/
489
490 /* Compute parameters for interactions between i and j atoms */
491 qq30 = _mm256_mul_ps(iq3,jq0);
492
493 /* REACTION-FIELD ELECTROSTATICS */
494 velec = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_add_ps(rinv30,_mm256_mul_ps(krf,rsq30)),crf));
495 felec = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_mul_ps(rinv30,rinvsq30),krf2));
496
497 /* Update potential sum for this i atom from the interaction with this j atom. */
498 velec = _mm256_andnot_ps(dummy_mask,velec);
499 velecsum = _mm256_add_ps(velecsum,velec);
500
501 fscal = felec;
502
503 fscal = _mm256_andnot_ps(dummy_mask,fscal);
504
505 /* Calculate temporary vectorial force */
506 tx = _mm256_mul_ps(fscal,dx30);
507 ty = _mm256_mul_ps(fscal,dy30);
508 tz = _mm256_mul_ps(fscal,dz30);
509
510 /* Update vectorial force */
511 fix3 = _mm256_add_ps(fix3,tx);
512 fiy3 = _mm256_add_ps(fiy3,ty);
513 fiz3 = _mm256_add_ps(fiz3,tz);
514
515 fjx0 = _mm256_add_ps(fjx0,tx);
516 fjy0 = _mm256_add_ps(fjy0,ty);
517 fjz0 = _mm256_add_ps(fjz0,tz);
518
519 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
520 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
521 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
522 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
523 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
524 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
525 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
526 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
527
528 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
529
530 /* Inner loop uses 99 flops */
531 }
532
533 /* End of innermost loop */
534
535 gmx_mm256_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
536 f+i_coord_offset+DIM,fshift+i_shift_offset);
537
538 ggid = gid[iidx];
539 /* Update potential energies */
540 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
541
542 /* Increment number of inner iterations */
543 inneriter += j_index_end - j_index_start;
544
545 /* Outer loop uses 19 flops */
546 }
547
548 /* Increment number of outer iterations */
549 outeriter += nri;
550
551 /* Update outer/inner flops */
552
553 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_VF,outeriter*19 + inneriter*99);
554 }
555 /*
556 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwNone_GeomW4P1_F_avx_256_single
557 * Electrostatics interaction: ReactionField
558 * VdW interaction: None
559 * Geometry: Water4-Particle
560 * Calculate force/pot: Force
561 */
562 void
563 nb_kernel_ElecRF_VdwNone_GeomW4P1_F_avx_256_single
564 (t_nblist * gmx_restrict nlist,
565 rvec * gmx_restrict xx,
566 rvec * gmx_restrict ff,
567 t_forcerec * gmx_restrict fr,
568 t_mdatoms * gmx_restrict mdatoms,
569 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
570 t_nrnb * gmx_restrict nrnb)
571 {
572 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
573 * just 0 for non-waters.
574 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
575 * jnr indices corresponding to data put in the four positions in the SIMD register.
576 */
577 int i_shift_offset,i_coord_offset,outeriter,inneriter;
578 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
579 int jnrA,jnrB,jnrC,jnrD;
580 int jnrE,jnrF,jnrG,jnrH;
581 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
582 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
583 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
584 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
585 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
586 real rcutoff_scalar;
587 real *shiftvec,*fshift,*x,*f;
588 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
589 real scratch[4*DIM];
590 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
591 real * vdwioffsetptr1;
592 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
593 real * vdwioffsetptr2;
594 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
595 real * vdwioffsetptr3;
596 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
597 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
598 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
599 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
600 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
601 __m256 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
602 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
603 real *charge;
604 __m256 dummy_mask,cutoff_mask;
605 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
606 __m256 one = _mm256_set1_ps(1.0);
607 __m256 two = _mm256_set1_ps(2.0);
608 x = xx[0];
609 f = ff[0];
610
611 nri = nlist->nri;
612 iinr = nlist->iinr;
613 jindex = nlist->jindex;
614 jjnr = nlist->jjnr;
615 shiftidx = nlist->shift;
616 gid = nlist->gid;
617 shiftvec = fr->shift_vec[0];
618 fshift = fr->fshift[0];
619 facel = _mm256_set1_ps(fr->epsfac);
620 charge = mdatoms->chargeA;
621 krf = _mm256_set1_ps(fr->ic->k_rf);
622 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
623 crf = _mm256_set1_ps(fr->ic->c_rf);
624
625 /* Setup water-specific parameters */
626 inr = nlist->iinr[0];
627 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
628 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
629 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
630
631 /* Avoid stupid compiler warnings */
632 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
633 j_coord_offsetA = 0;
634 j_coord_offsetB = 0;
635 j_coord_offsetC = 0;
636 j_coord_offsetD = 0;
637 j_coord_offsetE = 0;
638 j_coord_offsetF = 0;
639 j_coord_offsetG = 0;
640 j_coord_offsetH = 0;
641
642 outeriter = 0;
643 inneriter = 0;
644
645 for(iidx=0;iidx<4*DIM;iidx++)
646 {
647 scratch[iidx] = 0.0;
648 }
649
650 /* Start outer loop over neighborlists */
651 for(iidx=0; iidx<nri; iidx++)
652 {
653 /* Load shift vector for this list */
654 i_shift_offset = DIM*shiftidx[iidx];
655
656 /* Load limits for loop over neighbors */
657 j_index_start = jindex[iidx];
658 j_index_end = jindex[iidx+1];
659
660 /* Get outer coordinate index */
661 inr = iinr[iidx];
662 i_coord_offset = DIM*inr;
663
664 /* Load i particle coords and add shift vector */
665 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
666 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
667
668 fix1 = _mm256_setzero_ps();
669 fiy1 = _mm256_setzero_ps();
670 fiz1 = _mm256_setzero_ps();
671 fix2 = _mm256_setzero_ps();
672 fiy2 = _mm256_setzero_ps();
673 fiz2 = _mm256_setzero_ps();
674 fix3 = _mm256_setzero_ps();
675 fiy3 = _mm256_setzero_ps();
676 fiz3 = _mm256_setzero_ps();
677
678 /* Start inner kernel loop */
679 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
680 {
681
682 /* Get j neighbor index, and coordinate index */
683 jnrA = jjnr[jidx];
684 jnrB = jjnr[jidx+1];
685 jnrC = jjnr[jidx+2];
686 jnrD = jjnr[jidx+3];
687 jnrE = jjnr[jidx+4];
688 jnrF = jjnr[jidx+5];
689 jnrG = jjnr[jidx+6];
690 jnrH = jjnr[jidx+7];
691 j_coord_offsetA = DIM*jnrA;
692 j_coord_offsetB = DIM*jnrB;
693 j_coord_offsetC = DIM*jnrC;
694 j_coord_offsetD = DIM*jnrD;
695 j_coord_offsetE = DIM*jnrE;
696 j_coord_offsetF = DIM*jnrF;
697 j_coord_offsetG = DIM*jnrG;
698 j_coord_offsetH = DIM*jnrH;
699
700 /* load j atom coordinates */
701 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
702 x+j_coord_offsetC,x+j_coord_offsetD,
703 x+j_coord_offsetE,x+j_coord_offsetF,
704 x+j_coord_offsetG,x+j_coord_offsetH,
705 &jx0,&jy0,&jz0);
706
707 /* Calculate displacement vector */
708 dx10 = _mm256_sub_ps(ix1,jx0);
709 dy10 = _mm256_sub_ps(iy1,jy0);
710 dz10 = _mm256_sub_ps(iz1,jz0);
711 dx20 = _mm256_sub_ps(ix2,jx0);
712 dy20 = _mm256_sub_ps(iy2,jy0);
713 dz20 = _mm256_sub_ps(iz2,jz0);
714 dx30 = _mm256_sub_ps(ix3,jx0);
715 dy30 = _mm256_sub_ps(iy3,jy0);
716 dz30 = _mm256_sub_ps(iz3,jz0);
717
718 /* Calculate squared distance and things based on it */
719 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
720 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
721 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
722
723 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
724 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
725 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
726
727 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
728 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
729 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
730
731 /* Load parameters for j particles */
732 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
733 charge+jnrC+0,charge+jnrD+0,
734 charge+jnrE+0,charge+jnrF+0,
735 charge+jnrG+0,charge+jnrH+0);
736
737 fjx0 = _mm256_setzero_ps();
738 fjy0 = _mm256_setzero_ps();
739 fjz0 = _mm256_setzero_ps();
740
741 /**************************
742 * CALCULATE INTERACTIONS *
743 **************************/
744
745 /* Compute parameters for interactions between i and j atoms */
746 qq10 = _mm256_mul_ps(iq1,jq0);
747
748 /* REACTION-FIELD ELECTROSTATICS */
749 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
750
751 fscal = felec;
752
753 /* Calculate temporary vectorial force */
754 tx = _mm256_mul_ps(fscal,dx10);
755 ty = _mm256_mul_ps(fscal,dy10);
756 tz = _mm256_mul_ps(fscal,dz10);
757
758 /* Update vectorial force */
759 fix1 = _mm256_add_ps(fix1,tx);
760 fiy1 = _mm256_add_ps(fiy1,ty);
761 fiz1 = _mm256_add_ps(fiz1,tz);
762
763 fjx0 = _mm256_add_ps(fjx0,tx);
764 fjy0 = _mm256_add_ps(fjy0,ty);
765 fjz0 = _mm256_add_ps(fjz0,tz);
766
767 /**************************
768 * CALCULATE INTERACTIONS *
769 **************************/
770
771 /* Compute parameters for interactions between i and j atoms */
772 qq20 = _mm256_mul_ps(iq2,jq0);
773
774 /* REACTION-FIELD ELECTROSTATICS */
775 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
776
777 fscal = felec;
778
779 /* Calculate temporary vectorial force */
780 tx = _mm256_mul_ps(fscal,dx20);
781 ty = _mm256_mul_ps(fscal,dy20);
782 tz = _mm256_mul_ps(fscal,dz20);
783
784 /* Update vectorial force */
785 fix2 = _mm256_add_ps(fix2,tx);
786 fiy2 = _mm256_add_ps(fiy2,ty);
787 fiz2 = _mm256_add_ps(fiz2,tz);
788
789 fjx0 = _mm256_add_ps(fjx0,tx);
790 fjy0 = _mm256_add_ps(fjy0,ty);
791 fjz0 = _mm256_add_ps(fjz0,tz);
792
793 /**************************
794 * CALCULATE INTERACTIONS *
795 **************************/
796
797 /* Compute parameters for interactions between i and j atoms */
798 qq30 = _mm256_mul_ps(iq3,jq0);
799
800 /* REACTION-FIELD ELECTROSTATICS */
801 felec = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_mul_ps(rinv30,rinvsq30),krf2));
802
803 fscal = felec;
804
805 /* Calculate temporary vectorial force */
806 tx = _mm256_mul_ps(fscal,dx30);
807 ty = _mm256_mul_ps(fscal,dy30);
808 tz = _mm256_mul_ps(fscal,dz30);
809
810 /* Update vectorial force */
811 fix3 = _mm256_add_ps(fix3,tx);
812 fiy3 = _mm256_add_ps(fiy3,ty);
813 fiz3 = _mm256_add_ps(fiz3,tz);
814
815 fjx0 = _mm256_add_ps(fjx0,tx);
816 fjy0 = _mm256_add_ps(fjy0,ty);
817 fjz0 = _mm256_add_ps(fjz0,tz);
818
819 fjptrA = f+j_coord_offsetA;
820 fjptrB = f+j_coord_offsetB;
821 fjptrC = f+j_coord_offsetC;
822 fjptrD = f+j_coord_offsetD;
823 fjptrE = f+j_coord_offsetE;
824 fjptrF = f+j_coord_offsetF;
825 fjptrG = f+j_coord_offsetG;
826 fjptrH = f+j_coord_offsetH;
827
828 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
829
830 /* Inner loop uses 84 flops */
831 }
832
833 if(jidx<j_index_end)
834 {
835
836 /* Get j neighbor index, and coordinate index */
837 jnrlistA = jjnr[jidx];
838 jnrlistB = jjnr[jidx+1];
839 jnrlistC = jjnr[jidx+2];
840 jnrlistD = jjnr[jidx+3];
841 jnrlistE = jjnr[jidx+4];
842 jnrlistF = jjnr[jidx+5];
843 jnrlistG = jjnr[jidx+6];
844 jnrlistH = jjnr[jidx+7];
845 /* Sign of each element will be negative for non-real atoms.
846 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
847 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
848 */
849 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
850 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
851
852 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
853 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
854 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
855 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
856 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
857 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
858 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
859 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
860 j_coord_offsetA = DIM*jnrA;
861 j_coord_offsetB = DIM*jnrB;
862 j_coord_offsetC = DIM*jnrC;
863 j_coord_offsetD = DIM*jnrD;
864 j_coord_offsetE = DIM*jnrE;
865 j_coord_offsetF = DIM*jnrF;
866 j_coord_offsetG = DIM*jnrG;
867 j_coord_offsetH = DIM*jnrH;
868
869 /* load j atom coordinates */
870 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
871 x+j_coord_offsetC,x+j_coord_offsetD,
872 x+j_coord_offsetE,x+j_coord_offsetF,
873 x+j_coord_offsetG,x+j_coord_offsetH,
874 &jx0,&jy0,&jz0);
875
876 /* Calculate displacement vector */
877 dx10 = _mm256_sub_ps(ix1,jx0);
878 dy10 = _mm256_sub_ps(iy1,jy0);
879 dz10 = _mm256_sub_ps(iz1,jz0);
880 dx20 = _mm256_sub_ps(ix2,jx0);
881 dy20 = _mm256_sub_ps(iy2,jy0);
882 dz20 = _mm256_sub_ps(iz2,jz0);
883 dx30 = _mm256_sub_ps(ix3,jx0);
884 dy30 = _mm256_sub_ps(iy3,jy0);
885 dz30 = _mm256_sub_ps(iz3,jz0);
886
887 /* Calculate squared distance and things based on it */
888 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
889 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
890 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
891
892 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
893 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
894 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
895
896 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
897 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
898 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
899
900 /* Load parameters for j particles */
901 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
902 charge+jnrC+0,charge+jnrD+0,
903 charge+jnrE+0,charge+jnrF+0,
904 charge+jnrG+0,charge+jnrH+0);
905
906 fjx0 = _mm256_setzero_ps();
907 fjy0 = _mm256_setzero_ps();
908 fjz0 = _mm256_setzero_ps();
909
910 /**************************
911 * CALCULATE INTERACTIONS *
912 **************************/
913
914 /* Compute parameters for interactions between i and j atoms */
915 qq10 = _mm256_mul_ps(iq1,jq0);
916
917 /* REACTION-FIELD ELECTROSTATICS */
918 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
919
920 fscal = felec;
921
922 fscal = _mm256_andnot_ps(dummy_mask,fscal);
923
924 /* Calculate temporary vectorial force */
925 tx = _mm256_mul_ps(fscal,dx10);
926 ty = _mm256_mul_ps(fscal,dy10);
927 tz = _mm256_mul_ps(fscal,dz10);
928
929 /* Update vectorial force */
930 fix1 = _mm256_add_ps(fix1,tx);
931 fiy1 = _mm256_add_ps(fiy1,ty);
932 fiz1 = _mm256_add_ps(fiz1,tz);
933
934 fjx0 = _mm256_add_ps(fjx0,tx);
935 fjy0 = _mm256_add_ps(fjy0,ty);
936 fjz0 = _mm256_add_ps(fjz0,tz);
937
938 /**************************
939 * CALCULATE INTERACTIONS *
940 **************************/
941
942 /* Compute parameters for interactions between i and j atoms */
943 qq20 = _mm256_mul_ps(iq2,jq0);
944
945 /* REACTION-FIELD ELECTROSTATICS */
946 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
947
948 fscal = felec;
949
950 fscal = _mm256_andnot_ps(dummy_mask,fscal);
951
952 /* Calculate temporary vectorial force */
953 tx = _mm256_mul_ps(fscal,dx20);
954 ty = _mm256_mul_ps(fscal,dy20);
955 tz = _mm256_mul_ps(fscal,dz20);
956
957 /* Update vectorial force */
958 fix2 = _mm256_add_ps(fix2,tx);
959 fiy2 = _mm256_add_ps(fiy2,ty);
960 fiz2 = _mm256_add_ps(fiz2,tz);
961
962 fjx0 = _mm256_add_ps(fjx0,tx);
963 fjy0 = _mm256_add_ps(fjy0,ty);
964 fjz0 = _mm256_add_ps(fjz0,tz);
965
966 /**************************
967 * CALCULATE INTERACTIONS *
968 **************************/
969
970 /* Compute parameters for interactions between i and j atoms */
971 qq30 = _mm256_mul_ps(iq3,jq0);
972
973 /* REACTION-FIELD ELECTROSTATICS */
974 felec = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_mul_ps(rinv30,rinvsq30),krf2));
975
976 fscal = felec;
977
978 fscal = _mm256_andnot_ps(dummy_mask,fscal);
979
980 /* Calculate temporary vectorial force */
981 tx = _mm256_mul_ps(fscal,dx30);
982 ty = _mm256_mul_ps(fscal,dy30);
983 tz = _mm256_mul_ps(fscal,dz30);
984
985 /* Update vectorial force */
986 fix3 = _mm256_add_ps(fix3,tx);
987 fiy3 = _mm256_add_ps(fiy3,ty);
988 fiz3 = _mm256_add_ps(fiz3,tz);
989
990 fjx0 = _mm256_add_ps(fjx0,tx);
991 fjy0 = _mm256_add_ps(fjy0,ty);
992 fjz0 = _mm256_add_ps(fjz0,tz);
993
994 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
995 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
996 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
997 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
998 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
999 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1000 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1001 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1002
1003 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1004
1005 /* Inner loop uses 84 flops */
1006 }
1007
1008 /* End of innermost loop */
1009
1010 gmx_mm256_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1011 f+i_coord_offset+DIM,fshift+i_shift_offset);
1012
1013 /* Increment number of inner iterations */
1014 inneriter += j_index_end - j_index_start;
1015
1016 /* Outer loop uses 18 flops */
1017 }
1018
1019 /* Increment number of outer iterations */
1020 outeriter += nri;
1021
1022 /* Update outer/inner flops */
1023
1024 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_F,outeriter*18 + inneriter*84);
1025 }
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