2 * Note: this file was generated by the Gromacs avx_256_double kernel generator.
4 * This source code is part of
8 * Copyright (c) 2001-2012, The GROMACS Development Team
10 * Gromacs is a library for molecular simulation and trajectory analysis,
11 * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
12 * a full list of developers and information, check out http://www.gromacs.org
14 * This program is free software; you can redistribute it and/or modify it under
15 * the terms of the GNU Lesser General Public License as published by the Free
16 * Software Foundation; either version 2 of the License, or (at your option) any
19 * To help fund GROMACS development, we humbly ask that you cite
20 * the papers people have written on it - you can find them on the website.
28 #include "../nb_kernel.h"
29 #include "types/simple.h"
33 #include "gmx_math_x86_avx_256_double.h"
34 #include "kernelutil_x86_avx_256_double.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwNone_GeomW3W3_VF_avx_256_double
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: None
40 * Geometry: Water3-Water3
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRF_VdwNone_GeomW3W3_VF_avx_256_double
45 (t_nblist * gmx_restrict nlist,
46 rvec * gmx_restrict xx,
47 rvec * gmx_restrict ff,
48 t_forcerec * gmx_restrict fr,
49 t_mdatoms * gmx_restrict mdatoms,
50 nb_kernel_data_t * gmx_restrict kernel_data,
51 t_nrnb * gmx_restrict nrnb)
53 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
54 * just 0 for non-waters.
55 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
56 * jnr indices corresponding to data put in the four positions in the SIMD register.
58 int i_shift_offset,i_coord_offset,outeriter,inneriter;
59 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
60 int jnrA,jnrB,jnrC,jnrD;
61 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
62 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
63 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
64 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
66 real *shiftvec,*fshift,*x,*f;
67 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
69 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
70 real * vdwioffsetptr0;
71 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
72 real * vdwioffsetptr1;
73 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
74 real * vdwioffsetptr2;
75 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
76 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
77 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
78 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
79 __m256d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
80 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
81 __m256d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
82 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
83 __m256d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
84 __m256d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
85 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
86 __m256d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
87 __m256d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
88 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
89 __m256d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
90 __m256d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
91 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
93 __m256d dummy_mask,cutoff_mask;
94 __m128 tmpmask0,tmpmask1;
95 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
96 __m256d one = _mm256_set1_pd(1.0);
97 __m256d two = _mm256_set1_pd(2.0);
103 jindex = nlist->jindex;
105 shiftidx = nlist->shift;
107 shiftvec = fr->shift_vec[0];
108 fshift = fr->fshift[0];
109 facel = _mm256_set1_pd(fr->epsfac);
110 charge = mdatoms->chargeA;
111 krf = _mm256_set1_pd(fr->ic->k_rf);
112 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
113 crf = _mm256_set1_pd(fr->ic->c_rf);
115 /* Setup water-specific parameters */
116 inr = nlist->iinr[0];
117 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
118 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
119 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
121 jq0 = _mm256_set1_pd(charge[inr+0]);
122 jq1 = _mm256_set1_pd(charge[inr+1]);
123 jq2 = _mm256_set1_pd(charge[inr+2]);
124 qq00 = _mm256_mul_pd(iq0,jq0);
125 qq01 = _mm256_mul_pd(iq0,jq1);
126 qq02 = _mm256_mul_pd(iq0,jq2);
127 qq10 = _mm256_mul_pd(iq1,jq0);
128 qq11 = _mm256_mul_pd(iq1,jq1);
129 qq12 = _mm256_mul_pd(iq1,jq2);
130 qq20 = _mm256_mul_pd(iq2,jq0);
131 qq21 = _mm256_mul_pd(iq2,jq1);
132 qq22 = _mm256_mul_pd(iq2,jq2);
134 /* Avoid stupid compiler warnings */
135 jnrA = jnrB = jnrC = jnrD = 0;
144 for(iidx=0;iidx<4*DIM;iidx++)
149 /* Start outer loop over neighborlists */
150 for(iidx=0; iidx<nri; iidx++)
152 /* Load shift vector for this list */
153 i_shift_offset = DIM*shiftidx[iidx];
155 /* Load limits for loop over neighbors */
156 j_index_start = jindex[iidx];
157 j_index_end = jindex[iidx+1];
159 /* Get outer coordinate index */
161 i_coord_offset = DIM*inr;
163 /* Load i particle coords and add shift vector */
164 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
165 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
167 fix0 = _mm256_setzero_pd();
168 fiy0 = _mm256_setzero_pd();
169 fiz0 = _mm256_setzero_pd();
170 fix1 = _mm256_setzero_pd();
171 fiy1 = _mm256_setzero_pd();
172 fiz1 = _mm256_setzero_pd();
173 fix2 = _mm256_setzero_pd();
174 fiy2 = _mm256_setzero_pd();
175 fiz2 = _mm256_setzero_pd();
177 /* Reset potential sums */
178 velecsum = _mm256_setzero_pd();
180 /* Start inner kernel loop */
181 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
184 /* Get j neighbor index, and coordinate index */
189 j_coord_offsetA = DIM*jnrA;
190 j_coord_offsetB = DIM*jnrB;
191 j_coord_offsetC = DIM*jnrC;
192 j_coord_offsetD = DIM*jnrD;
194 /* load j atom coordinates */
195 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
196 x+j_coord_offsetC,x+j_coord_offsetD,
197 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
199 /* Calculate displacement vector */
200 dx00 = _mm256_sub_pd(ix0,jx0);
201 dy00 = _mm256_sub_pd(iy0,jy0);
202 dz00 = _mm256_sub_pd(iz0,jz0);
203 dx01 = _mm256_sub_pd(ix0,jx1);
204 dy01 = _mm256_sub_pd(iy0,jy1);
205 dz01 = _mm256_sub_pd(iz0,jz1);
206 dx02 = _mm256_sub_pd(ix0,jx2);
207 dy02 = _mm256_sub_pd(iy0,jy2);
208 dz02 = _mm256_sub_pd(iz0,jz2);
209 dx10 = _mm256_sub_pd(ix1,jx0);
210 dy10 = _mm256_sub_pd(iy1,jy0);
211 dz10 = _mm256_sub_pd(iz1,jz0);
212 dx11 = _mm256_sub_pd(ix1,jx1);
213 dy11 = _mm256_sub_pd(iy1,jy1);
214 dz11 = _mm256_sub_pd(iz1,jz1);
215 dx12 = _mm256_sub_pd(ix1,jx2);
216 dy12 = _mm256_sub_pd(iy1,jy2);
217 dz12 = _mm256_sub_pd(iz1,jz2);
218 dx20 = _mm256_sub_pd(ix2,jx0);
219 dy20 = _mm256_sub_pd(iy2,jy0);
220 dz20 = _mm256_sub_pd(iz2,jz0);
221 dx21 = _mm256_sub_pd(ix2,jx1);
222 dy21 = _mm256_sub_pd(iy2,jy1);
223 dz21 = _mm256_sub_pd(iz2,jz1);
224 dx22 = _mm256_sub_pd(ix2,jx2);
225 dy22 = _mm256_sub_pd(iy2,jy2);
226 dz22 = _mm256_sub_pd(iz2,jz2);
228 /* Calculate squared distance and things based on it */
229 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
230 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
231 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
232 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
233 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
234 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
235 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
236 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
237 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
239 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
240 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
241 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
242 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
243 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
244 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
245 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
246 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
247 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
249 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
250 rinvsq01 = _mm256_mul_pd(rinv01,rinv01);
251 rinvsq02 = _mm256_mul_pd(rinv02,rinv02);
252 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
253 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
254 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
255 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
256 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
257 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
259 fjx0 = _mm256_setzero_pd();
260 fjy0 = _mm256_setzero_pd();
261 fjz0 = _mm256_setzero_pd();
262 fjx1 = _mm256_setzero_pd();
263 fjy1 = _mm256_setzero_pd();
264 fjz1 = _mm256_setzero_pd();
265 fjx2 = _mm256_setzero_pd();
266 fjy2 = _mm256_setzero_pd();
267 fjz2 = _mm256_setzero_pd();
269 /**************************
270 * CALCULATE INTERACTIONS *
271 **************************/
273 /* REACTION-FIELD ELECTROSTATICS */
274 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
275 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
277 /* Update potential sum for this i atom from the interaction with this j atom. */
278 velecsum = _mm256_add_pd(velecsum,velec);
282 /* Calculate temporary vectorial force */
283 tx = _mm256_mul_pd(fscal,dx00);
284 ty = _mm256_mul_pd(fscal,dy00);
285 tz = _mm256_mul_pd(fscal,dz00);
287 /* Update vectorial force */
288 fix0 = _mm256_add_pd(fix0,tx);
289 fiy0 = _mm256_add_pd(fiy0,ty);
290 fiz0 = _mm256_add_pd(fiz0,tz);
292 fjx0 = _mm256_add_pd(fjx0,tx);
293 fjy0 = _mm256_add_pd(fjy0,ty);
294 fjz0 = _mm256_add_pd(fjz0,tz);
296 /**************************
297 * CALCULATE INTERACTIONS *
298 **************************/
300 /* REACTION-FIELD ELECTROSTATICS */
301 velec = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_add_pd(rinv01,_mm256_mul_pd(krf,rsq01)),crf));
302 felec = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_mul_pd(rinv01,rinvsq01),krf2));
304 /* Update potential sum for this i atom from the interaction with this j atom. */
305 velecsum = _mm256_add_pd(velecsum,velec);
309 /* Calculate temporary vectorial force */
310 tx = _mm256_mul_pd(fscal,dx01);
311 ty = _mm256_mul_pd(fscal,dy01);
312 tz = _mm256_mul_pd(fscal,dz01);
314 /* Update vectorial force */
315 fix0 = _mm256_add_pd(fix0,tx);
316 fiy0 = _mm256_add_pd(fiy0,ty);
317 fiz0 = _mm256_add_pd(fiz0,tz);
319 fjx1 = _mm256_add_pd(fjx1,tx);
320 fjy1 = _mm256_add_pd(fjy1,ty);
321 fjz1 = _mm256_add_pd(fjz1,tz);
323 /**************************
324 * CALCULATE INTERACTIONS *
325 **************************/
327 /* REACTION-FIELD ELECTROSTATICS */
328 velec = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_add_pd(rinv02,_mm256_mul_pd(krf,rsq02)),crf));
329 felec = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_mul_pd(rinv02,rinvsq02),krf2));
331 /* Update potential sum for this i atom from the interaction with this j atom. */
332 velecsum = _mm256_add_pd(velecsum,velec);
336 /* Calculate temporary vectorial force */
337 tx = _mm256_mul_pd(fscal,dx02);
338 ty = _mm256_mul_pd(fscal,dy02);
339 tz = _mm256_mul_pd(fscal,dz02);
341 /* Update vectorial force */
342 fix0 = _mm256_add_pd(fix0,tx);
343 fiy0 = _mm256_add_pd(fiy0,ty);
344 fiz0 = _mm256_add_pd(fiz0,tz);
346 fjx2 = _mm256_add_pd(fjx2,tx);
347 fjy2 = _mm256_add_pd(fjy2,ty);
348 fjz2 = _mm256_add_pd(fjz2,tz);
350 /**************************
351 * CALCULATE INTERACTIONS *
352 **************************/
354 /* REACTION-FIELD ELECTROSTATICS */
355 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
356 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
358 /* Update potential sum for this i atom from the interaction with this j atom. */
359 velecsum = _mm256_add_pd(velecsum,velec);
363 /* Calculate temporary vectorial force */
364 tx = _mm256_mul_pd(fscal,dx10);
365 ty = _mm256_mul_pd(fscal,dy10);
366 tz = _mm256_mul_pd(fscal,dz10);
368 /* Update vectorial force */
369 fix1 = _mm256_add_pd(fix1,tx);
370 fiy1 = _mm256_add_pd(fiy1,ty);
371 fiz1 = _mm256_add_pd(fiz1,tz);
373 fjx0 = _mm256_add_pd(fjx0,tx);
374 fjy0 = _mm256_add_pd(fjy0,ty);
375 fjz0 = _mm256_add_pd(fjz0,tz);
377 /**************************
378 * CALCULATE INTERACTIONS *
379 **************************/
381 /* REACTION-FIELD ELECTROSTATICS */
382 velec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_add_pd(rinv11,_mm256_mul_pd(krf,rsq11)),crf));
383 felec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
385 /* Update potential sum for this i atom from the interaction with this j atom. */
386 velecsum = _mm256_add_pd(velecsum,velec);
390 /* Calculate temporary vectorial force */
391 tx = _mm256_mul_pd(fscal,dx11);
392 ty = _mm256_mul_pd(fscal,dy11);
393 tz = _mm256_mul_pd(fscal,dz11);
395 /* Update vectorial force */
396 fix1 = _mm256_add_pd(fix1,tx);
397 fiy1 = _mm256_add_pd(fiy1,ty);
398 fiz1 = _mm256_add_pd(fiz1,tz);
400 fjx1 = _mm256_add_pd(fjx1,tx);
401 fjy1 = _mm256_add_pd(fjy1,ty);
402 fjz1 = _mm256_add_pd(fjz1,tz);
404 /**************************
405 * CALCULATE INTERACTIONS *
406 **************************/
408 /* REACTION-FIELD ELECTROSTATICS */
409 velec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_add_pd(rinv12,_mm256_mul_pd(krf,rsq12)),crf));
410 felec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
412 /* Update potential sum for this i atom from the interaction with this j atom. */
413 velecsum = _mm256_add_pd(velecsum,velec);
417 /* Calculate temporary vectorial force */
418 tx = _mm256_mul_pd(fscal,dx12);
419 ty = _mm256_mul_pd(fscal,dy12);
420 tz = _mm256_mul_pd(fscal,dz12);
422 /* Update vectorial force */
423 fix1 = _mm256_add_pd(fix1,tx);
424 fiy1 = _mm256_add_pd(fiy1,ty);
425 fiz1 = _mm256_add_pd(fiz1,tz);
427 fjx2 = _mm256_add_pd(fjx2,tx);
428 fjy2 = _mm256_add_pd(fjy2,ty);
429 fjz2 = _mm256_add_pd(fjz2,tz);
431 /**************************
432 * CALCULATE INTERACTIONS *
433 **************************/
435 /* REACTION-FIELD ELECTROSTATICS */
436 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
437 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
439 /* Update potential sum for this i atom from the interaction with this j atom. */
440 velecsum = _mm256_add_pd(velecsum,velec);
444 /* Calculate temporary vectorial force */
445 tx = _mm256_mul_pd(fscal,dx20);
446 ty = _mm256_mul_pd(fscal,dy20);
447 tz = _mm256_mul_pd(fscal,dz20);
449 /* Update vectorial force */
450 fix2 = _mm256_add_pd(fix2,tx);
451 fiy2 = _mm256_add_pd(fiy2,ty);
452 fiz2 = _mm256_add_pd(fiz2,tz);
454 fjx0 = _mm256_add_pd(fjx0,tx);
455 fjy0 = _mm256_add_pd(fjy0,ty);
456 fjz0 = _mm256_add_pd(fjz0,tz);
458 /**************************
459 * CALCULATE INTERACTIONS *
460 **************************/
462 /* REACTION-FIELD ELECTROSTATICS */
463 velec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_add_pd(rinv21,_mm256_mul_pd(krf,rsq21)),crf));
464 felec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
466 /* Update potential sum for this i atom from the interaction with this j atom. */
467 velecsum = _mm256_add_pd(velecsum,velec);
471 /* Calculate temporary vectorial force */
472 tx = _mm256_mul_pd(fscal,dx21);
473 ty = _mm256_mul_pd(fscal,dy21);
474 tz = _mm256_mul_pd(fscal,dz21);
476 /* Update vectorial force */
477 fix2 = _mm256_add_pd(fix2,tx);
478 fiy2 = _mm256_add_pd(fiy2,ty);
479 fiz2 = _mm256_add_pd(fiz2,tz);
481 fjx1 = _mm256_add_pd(fjx1,tx);
482 fjy1 = _mm256_add_pd(fjy1,ty);
483 fjz1 = _mm256_add_pd(fjz1,tz);
485 /**************************
486 * CALCULATE INTERACTIONS *
487 **************************/
489 /* REACTION-FIELD ELECTROSTATICS */
490 velec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_add_pd(rinv22,_mm256_mul_pd(krf,rsq22)),crf));
491 felec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
493 /* Update potential sum for this i atom from the interaction with this j atom. */
494 velecsum = _mm256_add_pd(velecsum,velec);
498 /* Calculate temporary vectorial force */
499 tx = _mm256_mul_pd(fscal,dx22);
500 ty = _mm256_mul_pd(fscal,dy22);
501 tz = _mm256_mul_pd(fscal,dz22);
503 /* Update vectorial force */
504 fix2 = _mm256_add_pd(fix2,tx);
505 fiy2 = _mm256_add_pd(fiy2,ty);
506 fiz2 = _mm256_add_pd(fiz2,tz);
508 fjx2 = _mm256_add_pd(fjx2,tx);
509 fjy2 = _mm256_add_pd(fjy2,ty);
510 fjz2 = _mm256_add_pd(fjz2,tz);
512 fjptrA = f+j_coord_offsetA;
513 fjptrB = f+j_coord_offsetB;
514 fjptrC = f+j_coord_offsetC;
515 fjptrD = f+j_coord_offsetD;
517 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
518 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
520 /* Inner loop uses 288 flops */
526 /* Get j neighbor index, and coordinate index */
527 jnrlistA = jjnr[jidx];
528 jnrlistB = jjnr[jidx+1];
529 jnrlistC = jjnr[jidx+2];
530 jnrlistD = jjnr[jidx+3];
531 /* Sign of each element will be negative for non-real atoms.
532 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
533 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
535 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
537 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
538 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
539 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
541 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
542 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
543 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
544 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
545 j_coord_offsetA = DIM*jnrA;
546 j_coord_offsetB = DIM*jnrB;
547 j_coord_offsetC = DIM*jnrC;
548 j_coord_offsetD = DIM*jnrD;
550 /* load j atom coordinates */
551 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
552 x+j_coord_offsetC,x+j_coord_offsetD,
553 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
555 /* Calculate displacement vector */
556 dx00 = _mm256_sub_pd(ix0,jx0);
557 dy00 = _mm256_sub_pd(iy0,jy0);
558 dz00 = _mm256_sub_pd(iz0,jz0);
559 dx01 = _mm256_sub_pd(ix0,jx1);
560 dy01 = _mm256_sub_pd(iy0,jy1);
561 dz01 = _mm256_sub_pd(iz0,jz1);
562 dx02 = _mm256_sub_pd(ix0,jx2);
563 dy02 = _mm256_sub_pd(iy0,jy2);
564 dz02 = _mm256_sub_pd(iz0,jz2);
565 dx10 = _mm256_sub_pd(ix1,jx0);
566 dy10 = _mm256_sub_pd(iy1,jy0);
567 dz10 = _mm256_sub_pd(iz1,jz0);
568 dx11 = _mm256_sub_pd(ix1,jx1);
569 dy11 = _mm256_sub_pd(iy1,jy1);
570 dz11 = _mm256_sub_pd(iz1,jz1);
571 dx12 = _mm256_sub_pd(ix1,jx2);
572 dy12 = _mm256_sub_pd(iy1,jy2);
573 dz12 = _mm256_sub_pd(iz1,jz2);
574 dx20 = _mm256_sub_pd(ix2,jx0);
575 dy20 = _mm256_sub_pd(iy2,jy0);
576 dz20 = _mm256_sub_pd(iz2,jz0);
577 dx21 = _mm256_sub_pd(ix2,jx1);
578 dy21 = _mm256_sub_pd(iy2,jy1);
579 dz21 = _mm256_sub_pd(iz2,jz1);
580 dx22 = _mm256_sub_pd(ix2,jx2);
581 dy22 = _mm256_sub_pd(iy2,jy2);
582 dz22 = _mm256_sub_pd(iz2,jz2);
584 /* Calculate squared distance and things based on it */
585 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
586 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
587 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
588 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
589 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
590 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
591 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
592 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
593 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
595 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
596 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
597 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
598 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
599 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
600 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
601 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
602 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
603 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
605 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
606 rinvsq01 = _mm256_mul_pd(rinv01,rinv01);
607 rinvsq02 = _mm256_mul_pd(rinv02,rinv02);
608 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
609 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
610 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
611 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
612 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
613 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
615 fjx0 = _mm256_setzero_pd();
616 fjy0 = _mm256_setzero_pd();
617 fjz0 = _mm256_setzero_pd();
618 fjx1 = _mm256_setzero_pd();
619 fjy1 = _mm256_setzero_pd();
620 fjz1 = _mm256_setzero_pd();
621 fjx2 = _mm256_setzero_pd();
622 fjy2 = _mm256_setzero_pd();
623 fjz2 = _mm256_setzero_pd();
625 /**************************
626 * CALCULATE INTERACTIONS *
627 **************************/
629 /* REACTION-FIELD ELECTROSTATICS */
630 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
631 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
633 /* Update potential sum for this i atom from the interaction with this j atom. */
634 velec = _mm256_andnot_pd(dummy_mask,velec);
635 velecsum = _mm256_add_pd(velecsum,velec);
639 fscal = _mm256_andnot_pd(dummy_mask,fscal);
641 /* Calculate temporary vectorial force */
642 tx = _mm256_mul_pd(fscal,dx00);
643 ty = _mm256_mul_pd(fscal,dy00);
644 tz = _mm256_mul_pd(fscal,dz00);
646 /* Update vectorial force */
647 fix0 = _mm256_add_pd(fix0,tx);
648 fiy0 = _mm256_add_pd(fiy0,ty);
649 fiz0 = _mm256_add_pd(fiz0,tz);
651 fjx0 = _mm256_add_pd(fjx0,tx);
652 fjy0 = _mm256_add_pd(fjy0,ty);
653 fjz0 = _mm256_add_pd(fjz0,tz);
655 /**************************
656 * CALCULATE INTERACTIONS *
657 **************************/
659 /* REACTION-FIELD ELECTROSTATICS */
660 velec = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_add_pd(rinv01,_mm256_mul_pd(krf,rsq01)),crf));
661 felec = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_mul_pd(rinv01,rinvsq01),krf2));
663 /* Update potential sum for this i atom from the interaction with this j atom. */
664 velec = _mm256_andnot_pd(dummy_mask,velec);
665 velecsum = _mm256_add_pd(velecsum,velec);
669 fscal = _mm256_andnot_pd(dummy_mask,fscal);
671 /* Calculate temporary vectorial force */
672 tx = _mm256_mul_pd(fscal,dx01);
673 ty = _mm256_mul_pd(fscal,dy01);
674 tz = _mm256_mul_pd(fscal,dz01);
676 /* Update vectorial force */
677 fix0 = _mm256_add_pd(fix0,tx);
678 fiy0 = _mm256_add_pd(fiy0,ty);
679 fiz0 = _mm256_add_pd(fiz0,tz);
681 fjx1 = _mm256_add_pd(fjx1,tx);
682 fjy1 = _mm256_add_pd(fjy1,ty);
683 fjz1 = _mm256_add_pd(fjz1,tz);
685 /**************************
686 * CALCULATE INTERACTIONS *
687 **************************/
689 /* REACTION-FIELD ELECTROSTATICS */
690 velec = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_add_pd(rinv02,_mm256_mul_pd(krf,rsq02)),crf));
691 felec = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_mul_pd(rinv02,rinvsq02),krf2));
693 /* Update potential sum for this i atom from the interaction with this j atom. */
694 velec = _mm256_andnot_pd(dummy_mask,velec);
695 velecsum = _mm256_add_pd(velecsum,velec);
699 fscal = _mm256_andnot_pd(dummy_mask,fscal);
701 /* Calculate temporary vectorial force */
702 tx = _mm256_mul_pd(fscal,dx02);
703 ty = _mm256_mul_pd(fscal,dy02);
704 tz = _mm256_mul_pd(fscal,dz02);
706 /* Update vectorial force */
707 fix0 = _mm256_add_pd(fix0,tx);
708 fiy0 = _mm256_add_pd(fiy0,ty);
709 fiz0 = _mm256_add_pd(fiz0,tz);
711 fjx2 = _mm256_add_pd(fjx2,tx);
712 fjy2 = _mm256_add_pd(fjy2,ty);
713 fjz2 = _mm256_add_pd(fjz2,tz);
715 /**************************
716 * CALCULATE INTERACTIONS *
717 **************************/
719 /* REACTION-FIELD ELECTROSTATICS */
720 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
721 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
723 /* Update potential sum for this i atom from the interaction with this j atom. */
724 velec = _mm256_andnot_pd(dummy_mask,velec);
725 velecsum = _mm256_add_pd(velecsum,velec);
729 fscal = _mm256_andnot_pd(dummy_mask,fscal);
731 /* Calculate temporary vectorial force */
732 tx = _mm256_mul_pd(fscal,dx10);
733 ty = _mm256_mul_pd(fscal,dy10);
734 tz = _mm256_mul_pd(fscal,dz10);
736 /* Update vectorial force */
737 fix1 = _mm256_add_pd(fix1,tx);
738 fiy1 = _mm256_add_pd(fiy1,ty);
739 fiz1 = _mm256_add_pd(fiz1,tz);
741 fjx0 = _mm256_add_pd(fjx0,tx);
742 fjy0 = _mm256_add_pd(fjy0,ty);
743 fjz0 = _mm256_add_pd(fjz0,tz);
745 /**************************
746 * CALCULATE INTERACTIONS *
747 **************************/
749 /* REACTION-FIELD ELECTROSTATICS */
750 velec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_add_pd(rinv11,_mm256_mul_pd(krf,rsq11)),crf));
751 felec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
753 /* Update potential sum for this i atom from the interaction with this j atom. */
754 velec = _mm256_andnot_pd(dummy_mask,velec);
755 velecsum = _mm256_add_pd(velecsum,velec);
759 fscal = _mm256_andnot_pd(dummy_mask,fscal);
761 /* Calculate temporary vectorial force */
762 tx = _mm256_mul_pd(fscal,dx11);
763 ty = _mm256_mul_pd(fscal,dy11);
764 tz = _mm256_mul_pd(fscal,dz11);
766 /* Update vectorial force */
767 fix1 = _mm256_add_pd(fix1,tx);
768 fiy1 = _mm256_add_pd(fiy1,ty);
769 fiz1 = _mm256_add_pd(fiz1,tz);
771 fjx1 = _mm256_add_pd(fjx1,tx);
772 fjy1 = _mm256_add_pd(fjy1,ty);
773 fjz1 = _mm256_add_pd(fjz1,tz);
775 /**************************
776 * CALCULATE INTERACTIONS *
777 **************************/
779 /* REACTION-FIELD ELECTROSTATICS */
780 velec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_add_pd(rinv12,_mm256_mul_pd(krf,rsq12)),crf));
781 felec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
783 /* Update potential sum for this i atom from the interaction with this j atom. */
784 velec = _mm256_andnot_pd(dummy_mask,velec);
785 velecsum = _mm256_add_pd(velecsum,velec);
789 fscal = _mm256_andnot_pd(dummy_mask,fscal);
791 /* Calculate temporary vectorial force */
792 tx = _mm256_mul_pd(fscal,dx12);
793 ty = _mm256_mul_pd(fscal,dy12);
794 tz = _mm256_mul_pd(fscal,dz12);
796 /* Update vectorial force */
797 fix1 = _mm256_add_pd(fix1,tx);
798 fiy1 = _mm256_add_pd(fiy1,ty);
799 fiz1 = _mm256_add_pd(fiz1,tz);
801 fjx2 = _mm256_add_pd(fjx2,tx);
802 fjy2 = _mm256_add_pd(fjy2,ty);
803 fjz2 = _mm256_add_pd(fjz2,tz);
805 /**************************
806 * CALCULATE INTERACTIONS *
807 **************************/
809 /* REACTION-FIELD ELECTROSTATICS */
810 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
811 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
813 /* Update potential sum for this i atom from the interaction with this j atom. */
814 velec = _mm256_andnot_pd(dummy_mask,velec);
815 velecsum = _mm256_add_pd(velecsum,velec);
819 fscal = _mm256_andnot_pd(dummy_mask,fscal);
821 /* Calculate temporary vectorial force */
822 tx = _mm256_mul_pd(fscal,dx20);
823 ty = _mm256_mul_pd(fscal,dy20);
824 tz = _mm256_mul_pd(fscal,dz20);
826 /* Update vectorial force */
827 fix2 = _mm256_add_pd(fix2,tx);
828 fiy2 = _mm256_add_pd(fiy2,ty);
829 fiz2 = _mm256_add_pd(fiz2,tz);
831 fjx0 = _mm256_add_pd(fjx0,tx);
832 fjy0 = _mm256_add_pd(fjy0,ty);
833 fjz0 = _mm256_add_pd(fjz0,tz);
835 /**************************
836 * CALCULATE INTERACTIONS *
837 **************************/
839 /* REACTION-FIELD ELECTROSTATICS */
840 velec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_add_pd(rinv21,_mm256_mul_pd(krf,rsq21)),crf));
841 felec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
843 /* Update potential sum for this i atom from the interaction with this j atom. */
844 velec = _mm256_andnot_pd(dummy_mask,velec);
845 velecsum = _mm256_add_pd(velecsum,velec);
849 fscal = _mm256_andnot_pd(dummy_mask,fscal);
851 /* Calculate temporary vectorial force */
852 tx = _mm256_mul_pd(fscal,dx21);
853 ty = _mm256_mul_pd(fscal,dy21);
854 tz = _mm256_mul_pd(fscal,dz21);
856 /* Update vectorial force */
857 fix2 = _mm256_add_pd(fix2,tx);
858 fiy2 = _mm256_add_pd(fiy2,ty);
859 fiz2 = _mm256_add_pd(fiz2,tz);
861 fjx1 = _mm256_add_pd(fjx1,tx);
862 fjy1 = _mm256_add_pd(fjy1,ty);
863 fjz1 = _mm256_add_pd(fjz1,tz);
865 /**************************
866 * CALCULATE INTERACTIONS *
867 **************************/
869 /* REACTION-FIELD ELECTROSTATICS */
870 velec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_add_pd(rinv22,_mm256_mul_pd(krf,rsq22)),crf));
871 felec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
873 /* Update potential sum for this i atom from the interaction with this j atom. */
874 velec = _mm256_andnot_pd(dummy_mask,velec);
875 velecsum = _mm256_add_pd(velecsum,velec);
879 fscal = _mm256_andnot_pd(dummy_mask,fscal);
881 /* Calculate temporary vectorial force */
882 tx = _mm256_mul_pd(fscal,dx22);
883 ty = _mm256_mul_pd(fscal,dy22);
884 tz = _mm256_mul_pd(fscal,dz22);
886 /* Update vectorial force */
887 fix2 = _mm256_add_pd(fix2,tx);
888 fiy2 = _mm256_add_pd(fiy2,ty);
889 fiz2 = _mm256_add_pd(fiz2,tz);
891 fjx2 = _mm256_add_pd(fjx2,tx);
892 fjy2 = _mm256_add_pd(fjy2,ty);
893 fjz2 = _mm256_add_pd(fjz2,tz);
895 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
896 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
897 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
898 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
900 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
901 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
903 /* Inner loop uses 288 flops */
906 /* End of innermost loop */
908 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
909 f+i_coord_offset,fshift+i_shift_offset);
912 /* Update potential energies */
913 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
915 /* Increment number of inner iterations */
916 inneriter += j_index_end - j_index_start;
918 /* Outer loop uses 19 flops */
921 /* Increment number of outer iterations */
924 /* Update outer/inner flops */
926 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*288);
929 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwNone_GeomW3W3_F_avx_256_double
930 * Electrostatics interaction: ReactionField
931 * VdW interaction: None
932 * Geometry: Water3-Water3
933 * Calculate force/pot: Force
936 nb_kernel_ElecRF_VdwNone_GeomW3W3_F_avx_256_double
937 (t_nblist * gmx_restrict nlist,
938 rvec * gmx_restrict xx,
939 rvec * gmx_restrict ff,
940 t_forcerec * gmx_restrict fr,
941 t_mdatoms * gmx_restrict mdatoms,
942 nb_kernel_data_t * gmx_restrict kernel_data,
943 t_nrnb * gmx_restrict nrnb)
945 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
946 * just 0 for non-waters.
947 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
948 * jnr indices corresponding to data put in the four positions in the SIMD register.
950 int i_shift_offset,i_coord_offset,outeriter,inneriter;
951 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
952 int jnrA,jnrB,jnrC,jnrD;
953 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
954 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
955 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
956 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
958 real *shiftvec,*fshift,*x,*f;
959 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
961 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
962 real * vdwioffsetptr0;
963 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
964 real * vdwioffsetptr1;
965 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
966 real * vdwioffsetptr2;
967 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
968 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
969 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
970 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
971 __m256d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
972 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
973 __m256d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
974 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
975 __m256d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
976 __m256d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
977 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
978 __m256d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
979 __m256d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
980 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
981 __m256d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
982 __m256d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
983 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
985 __m256d dummy_mask,cutoff_mask;
986 __m128 tmpmask0,tmpmask1;
987 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
988 __m256d one = _mm256_set1_pd(1.0);
989 __m256d two = _mm256_set1_pd(2.0);
995 jindex = nlist->jindex;
997 shiftidx = nlist->shift;
999 shiftvec = fr->shift_vec[0];
1000 fshift = fr->fshift[0];
1001 facel = _mm256_set1_pd(fr->epsfac);
1002 charge = mdatoms->chargeA;
1003 krf = _mm256_set1_pd(fr->ic->k_rf);
1004 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
1005 crf = _mm256_set1_pd(fr->ic->c_rf);
1007 /* Setup water-specific parameters */
1008 inr = nlist->iinr[0];
1009 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
1010 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
1011 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
1013 jq0 = _mm256_set1_pd(charge[inr+0]);
1014 jq1 = _mm256_set1_pd(charge[inr+1]);
1015 jq2 = _mm256_set1_pd(charge[inr+2]);
1016 qq00 = _mm256_mul_pd(iq0,jq0);
1017 qq01 = _mm256_mul_pd(iq0,jq1);
1018 qq02 = _mm256_mul_pd(iq0,jq2);
1019 qq10 = _mm256_mul_pd(iq1,jq0);
1020 qq11 = _mm256_mul_pd(iq1,jq1);
1021 qq12 = _mm256_mul_pd(iq1,jq2);
1022 qq20 = _mm256_mul_pd(iq2,jq0);
1023 qq21 = _mm256_mul_pd(iq2,jq1);
1024 qq22 = _mm256_mul_pd(iq2,jq2);
1026 /* Avoid stupid compiler warnings */
1027 jnrA = jnrB = jnrC = jnrD = 0;
1028 j_coord_offsetA = 0;
1029 j_coord_offsetB = 0;
1030 j_coord_offsetC = 0;
1031 j_coord_offsetD = 0;
1036 for(iidx=0;iidx<4*DIM;iidx++)
1038 scratch[iidx] = 0.0;
1041 /* Start outer loop over neighborlists */
1042 for(iidx=0; iidx<nri; iidx++)
1044 /* Load shift vector for this list */
1045 i_shift_offset = DIM*shiftidx[iidx];
1047 /* Load limits for loop over neighbors */
1048 j_index_start = jindex[iidx];
1049 j_index_end = jindex[iidx+1];
1051 /* Get outer coordinate index */
1053 i_coord_offset = DIM*inr;
1055 /* Load i particle coords and add shift vector */
1056 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1057 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1059 fix0 = _mm256_setzero_pd();
1060 fiy0 = _mm256_setzero_pd();
1061 fiz0 = _mm256_setzero_pd();
1062 fix1 = _mm256_setzero_pd();
1063 fiy1 = _mm256_setzero_pd();
1064 fiz1 = _mm256_setzero_pd();
1065 fix2 = _mm256_setzero_pd();
1066 fiy2 = _mm256_setzero_pd();
1067 fiz2 = _mm256_setzero_pd();
1069 /* Start inner kernel loop */
1070 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1073 /* Get j neighbor index, and coordinate index */
1075 jnrB = jjnr[jidx+1];
1076 jnrC = jjnr[jidx+2];
1077 jnrD = jjnr[jidx+3];
1078 j_coord_offsetA = DIM*jnrA;
1079 j_coord_offsetB = DIM*jnrB;
1080 j_coord_offsetC = DIM*jnrC;
1081 j_coord_offsetD = DIM*jnrD;
1083 /* load j atom coordinates */
1084 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1085 x+j_coord_offsetC,x+j_coord_offsetD,
1086 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1088 /* Calculate displacement vector */
1089 dx00 = _mm256_sub_pd(ix0,jx0);
1090 dy00 = _mm256_sub_pd(iy0,jy0);
1091 dz00 = _mm256_sub_pd(iz0,jz0);
1092 dx01 = _mm256_sub_pd(ix0,jx1);
1093 dy01 = _mm256_sub_pd(iy0,jy1);
1094 dz01 = _mm256_sub_pd(iz0,jz1);
1095 dx02 = _mm256_sub_pd(ix0,jx2);
1096 dy02 = _mm256_sub_pd(iy0,jy2);
1097 dz02 = _mm256_sub_pd(iz0,jz2);
1098 dx10 = _mm256_sub_pd(ix1,jx0);
1099 dy10 = _mm256_sub_pd(iy1,jy0);
1100 dz10 = _mm256_sub_pd(iz1,jz0);
1101 dx11 = _mm256_sub_pd(ix1,jx1);
1102 dy11 = _mm256_sub_pd(iy1,jy1);
1103 dz11 = _mm256_sub_pd(iz1,jz1);
1104 dx12 = _mm256_sub_pd(ix1,jx2);
1105 dy12 = _mm256_sub_pd(iy1,jy2);
1106 dz12 = _mm256_sub_pd(iz1,jz2);
1107 dx20 = _mm256_sub_pd(ix2,jx0);
1108 dy20 = _mm256_sub_pd(iy2,jy0);
1109 dz20 = _mm256_sub_pd(iz2,jz0);
1110 dx21 = _mm256_sub_pd(ix2,jx1);
1111 dy21 = _mm256_sub_pd(iy2,jy1);
1112 dz21 = _mm256_sub_pd(iz2,jz1);
1113 dx22 = _mm256_sub_pd(ix2,jx2);
1114 dy22 = _mm256_sub_pd(iy2,jy2);
1115 dz22 = _mm256_sub_pd(iz2,jz2);
1117 /* Calculate squared distance and things based on it */
1118 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1119 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
1120 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
1121 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1122 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1123 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1124 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1125 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1126 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1128 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1129 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
1130 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
1131 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1132 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
1133 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
1134 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1135 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
1136 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
1138 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
1139 rinvsq01 = _mm256_mul_pd(rinv01,rinv01);
1140 rinvsq02 = _mm256_mul_pd(rinv02,rinv02);
1141 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
1142 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
1143 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
1144 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
1145 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
1146 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
1148 fjx0 = _mm256_setzero_pd();
1149 fjy0 = _mm256_setzero_pd();
1150 fjz0 = _mm256_setzero_pd();
1151 fjx1 = _mm256_setzero_pd();
1152 fjy1 = _mm256_setzero_pd();
1153 fjz1 = _mm256_setzero_pd();
1154 fjx2 = _mm256_setzero_pd();
1155 fjy2 = _mm256_setzero_pd();
1156 fjz2 = _mm256_setzero_pd();
1158 /**************************
1159 * CALCULATE INTERACTIONS *
1160 **************************/
1162 /* REACTION-FIELD ELECTROSTATICS */
1163 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
1167 /* Calculate temporary vectorial force */
1168 tx = _mm256_mul_pd(fscal,dx00);
1169 ty = _mm256_mul_pd(fscal,dy00);
1170 tz = _mm256_mul_pd(fscal,dz00);
1172 /* Update vectorial force */
1173 fix0 = _mm256_add_pd(fix0,tx);
1174 fiy0 = _mm256_add_pd(fiy0,ty);
1175 fiz0 = _mm256_add_pd(fiz0,tz);
1177 fjx0 = _mm256_add_pd(fjx0,tx);
1178 fjy0 = _mm256_add_pd(fjy0,ty);
1179 fjz0 = _mm256_add_pd(fjz0,tz);
1181 /**************************
1182 * CALCULATE INTERACTIONS *
1183 **************************/
1185 /* REACTION-FIELD ELECTROSTATICS */
1186 felec = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_mul_pd(rinv01,rinvsq01),krf2));
1190 /* Calculate temporary vectorial force */
1191 tx = _mm256_mul_pd(fscal,dx01);
1192 ty = _mm256_mul_pd(fscal,dy01);
1193 tz = _mm256_mul_pd(fscal,dz01);
1195 /* Update vectorial force */
1196 fix0 = _mm256_add_pd(fix0,tx);
1197 fiy0 = _mm256_add_pd(fiy0,ty);
1198 fiz0 = _mm256_add_pd(fiz0,tz);
1200 fjx1 = _mm256_add_pd(fjx1,tx);
1201 fjy1 = _mm256_add_pd(fjy1,ty);
1202 fjz1 = _mm256_add_pd(fjz1,tz);
1204 /**************************
1205 * CALCULATE INTERACTIONS *
1206 **************************/
1208 /* REACTION-FIELD ELECTROSTATICS */
1209 felec = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_mul_pd(rinv02,rinvsq02),krf2));
1213 /* Calculate temporary vectorial force */
1214 tx = _mm256_mul_pd(fscal,dx02);
1215 ty = _mm256_mul_pd(fscal,dy02);
1216 tz = _mm256_mul_pd(fscal,dz02);
1218 /* Update vectorial force */
1219 fix0 = _mm256_add_pd(fix0,tx);
1220 fiy0 = _mm256_add_pd(fiy0,ty);
1221 fiz0 = _mm256_add_pd(fiz0,tz);
1223 fjx2 = _mm256_add_pd(fjx2,tx);
1224 fjy2 = _mm256_add_pd(fjy2,ty);
1225 fjz2 = _mm256_add_pd(fjz2,tz);
1227 /**************************
1228 * CALCULATE INTERACTIONS *
1229 **************************/
1231 /* REACTION-FIELD ELECTROSTATICS */
1232 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
1236 /* Calculate temporary vectorial force */
1237 tx = _mm256_mul_pd(fscal,dx10);
1238 ty = _mm256_mul_pd(fscal,dy10);
1239 tz = _mm256_mul_pd(fscal,dz10);
1241 /* Update vectorial force */
1242 fix1 = _mm256_add_pd(fix1,tx);
1243 fiy1 = _mm256_add_pd(fiy1,ty);
1244 fiz1 = _mm256_add_pd(fiz1,tz);
1246 fjx0 = _mm256_add_pd(fjx0,tx);
1247 fjy0 = _mm256_add_pd(fjy0,ty);
1248 fjz0 = _mm256_add_pd(fjz0,tz);
1250 /**************************
1251 * CALCULATE INTERACTIONS *
1252 **************************/
1254 /* REACTION-FIELD ELECTROSTATICS */
1255 felec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
1259 /* Calculate temporary vectorial force */
1260 tx = _mm256_mul_pd(fscal,dx11);
1261 ty = _mm256_mul_pd(fscal,dy11);
1262 tz = _mm256_mul_pd(fscal,dz11);
1264 /* Update vectorial force */
1265 fix1 = _mm256_add_pd(fix1,tx);
1266 fiy1 = _mm256_add_pd(fiy1,ty);
1267 fiz1 = _mm256_add_pd(fiz1,tz);
1269 fjx1 = _mm256_add_pd(fjx1,tx);
1270 fjy1 = _mm256_add_pd(fjy1,ty);
1271 fjz1 = _mm256_add_pd(fjz1,tz);
1273 /**************************
1274 * CALCULATE INTERACTIONS *
1275 **************************/
1277 /* REACTION-FIELD ELECTROSTATICS */
1278 felec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
1282 /* Calculate temporary vectorial force */
1283 tx = _mm256_mul_pd(fscal,dx12);
1284 ty = _mm256_mul_pd(fscal,dy12);
1285 tz = _mm256_mul_pd(fscal,dz12);
1287 /* Update vectorial force */
1288 fix1 = _mm256_add_pd(fix1,tx);
1289 fiy1 = _mm256_add_pd(fiy1,ty);
1290 fiz1 = _mm256_add_pd(fiz1,tz);
1292 fjx2 = _mm256_add_pd(fjx2,tx);
1293 fjy2 = _mm256_add_pd(fjy2,ty);
1294 fjz2 = _mm256_add_pd(fjz2,tz);
1296 /**************************
1297 * CALCULATE INTERACTIONS *
1298 **************************/
1300 /* REACTION-FIELD ELECTROSTATICS */
1301 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
1305 /* Calculate temporary vectorial force */
1306 tx = _mm256_mul_pd(fscal,dx20);
1307 ty = _mm256_mul_pd(fscal,dy20);
1308 tz = _mm256_mul_pd(fscal,dz20);
1310 /* Update vectorial force */
1311 fix2 = _mm256_add_pd(fix2,tx);
1312 fiy2 = _mm256_add_pd(fiy2,ty);
1313 fiz2 = _mm256_add_pd(fiz2,tz);
1315 fjx0 = _mm256_add_pd(fjx0,tx);
1316 fjy0 = _mm256_add_pd(fjy0,ty);
1317 fjz0 = _mm256_add_pd(fjz0,tz);
1319 /**************************
1320 * CALCULATE INTERACTIONS *
1321 **************************/
1323 /* REACTION-FIELD ELECTROSTATICS */
1324 felec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
1328 /* Calculate temporary vectorial force */
1329 tx = _mm256_mul_pd(fscal,dx21);
1330 ty = _mm256_mul_pd(fscal,dy21);
1331 tz = _mm256_mul_pd(fscal,dz21);
1333 /* Update vectorial force */
1334 fix2 = _mm256_add_pd(fix2,tx);
1335 fiy2 = _mm256_add_pd(fiy2,ty);
1336 fiz2 = _mm256_add_pd(fiz2,tz);
1338 fjx1 = _mm256_add_pd(fjx1,tx);
1339 fjy1 = _mm256_add_pd(fjy1,ty);
1340 fjz1 = _mm256_add_pd(fjz1,tz);
1342 /**************************
1343 * CALCULATE INTERACTIONS *
1344 **************************/
1346 /* REACTION-FIELD ELECTROSTATICS */
1347 felec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
1351 /* Calculate temporary vectorial force */
1352 tx = _mm256_mul_pd(fscal,dx22);
1353 ty = _mm256_mul_pd(fscal,dy22);
1354 tz = _mm256_mul_pd(fscal,dz22);
1356 /* Update vectorial force */
1357 fix2 = _mm256_add_pd(fix2,tx);
1358 fiy2 = _mm256_add_pd(fiy2,ty);
1359 fiz2 = _mm256_add_pd(fiz2,tz);
1361 fjx2 = _mm256_add_pd(fjx2,tx);
1362 fjy2 = _mm256_add_pd(fjy2,ty);
1363 fjz2 = _mm256_add_pd(fjz2,tz);
1365 fjptrA = f+j_coord_offsetA;
1366 fjptrB = f+j_coord_offsetB;
1367 fjptrC = f+j_coord_offsetC;
1368 fjptrD = f+j_coord_offsetD;
1370 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1371 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1373 /* Inner loop uses 243 flops */
1376 if(jidx<j_index_end)
1379 /* Get j neighbor index, and coordinate index */
1380 jnrlistA = jjnr[jidx];
1381 jnrlistB = jjnr[jidx+1];
1382 jnrlistC = jjnr[jidx+2];
1383 jnrlistD = jjnr[jidx+3];
1384 /* Sign of each element will be negative for non-real atoms.
1385 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1386 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1388 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1390 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1391 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1392 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1394 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1395 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1396 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1397 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1398 j_coord_offsetA = DIM*jnrA;
1399 j_coord_offsetB = DIM*jnrB;
1400 j_coord_offsetC = DIM*jnrC;
1401 j_coord_offsetD = DIM*jnrD;
1403 /* load j atom coordinates */
1404 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1405 x+j_coord_offsetC,x+j_coord_offsetD,
1406 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1408 /* Calculate displacement vector */
1409 dx00 = _mm256_sub_pd(ix0,jx0);
1410 dy00 = _mm256_sub_pd(iy0,jy0);
1411 dz00 = _mm256_sub_pd(iz0,jz0);
1412 dx01 = _mm256_sub_pd(ix0,jx1);
1413 dy01 = _mm256_sub_pd(iy0,jy1);
1414 dz01 = _mm256_sub_pd(iz0,jz1);
1415 dx02 = _mm256_sub_pd(ix0,jx2);
1416 dy02 = _mm256_sub_pd(iy0,jy2);
1417 dz02 = _mm256_sub_pd(iz0,jz2);
1418 dx10 = _mm256_sub_pd(ix1,jx0);
1419 dy10 = _mm256_sub_pd(iy1,jy0);
1420 dz10 = _mm256_sub_pd(iz1,jz0);
1421 dx11 = _mm256_sub_pd(ix1,jx1);
1422 dy11 = _mm256_sub_pd(iy1,jy1);
1423 dz11 = _mm256_sub_pd(iz1,jz1);
1424 dx12 = _mm256_sub_pd(ix1,jx2);
1425 dy12 = _mm256_sub_pd(iy1,jy2);
1426 dz12 = _mm256_sub_pd(iz1,jz2);
1427 dx20 = _mm256_sub_pd(ix2,jx0);
1428 dy20 = _mm256_sub_pd(iy2,jy0);
1429 dz20 = _mm256_sub_pd(iz2,jz0);
1430 dx21 = _mm256_sub_pd(ix2,jx1);
1431 dy21 = _mm256_sub_pd(iy2,jy1);
1432 dz21 = _mm256_sub_pd(iz2,jz1);
1433 dx22 = _mm256_sub_pd(ix2,jx2);
1434 dy22 = _mm256_sub_pd(iy2,jy2);
1435 dz22 = _mm256_sub_pd(iz2,jz2);
1437 /* Calculate squared distance and things based on it */
1438 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1439 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
1440 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
1441 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1442 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1443 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1444 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1445 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1446 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1448 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1449 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
1450 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
1451 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1452 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
1453 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
1454 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1455 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
1456 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
1458 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
1459 rinvsq01 = _mm256_mul_pd(rinv01,rinv01);
1460 rinvsq02 = _mm256_mul_pd(rinv02,rinv02);
1461 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
1462 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
1463 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
1464 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
1465 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
1466 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
1468 fjx0 = _mm256_setzero_pd();
1469 fjy0 = _mm256_setzero_pd();
1470 fjz0 = _mm256_setzero_pd();
1471 fjx1 = _mm256_setzero_pd();
1472 fjy1 = _mm256_setzero_pd();
1473 fjz1 = _mm256_setzero_pd();
1474 fjx2 = _mm256_setzero_pd();
1475 fjy2 = _mm256_setzero_pd();
1476 fjz2 = _mm256_setzero_pd();
1478 /**************************
1479 * CALCULATE INTERACTIONS *
1480 **************************/
1482 /* REACTION-FIELD ELECTROSTATICS */
1483 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
1487 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1489 /* Calculate temporary vectorial force */
1490 tx = _mm256_mul_pd(fscal,dx00);
1491 ty = _mm256_mul_pd(fscal,dy00);
1492 tz = _mm256_mul_pd(fscal,dz00);
1494 /* Update vectorial force */
1495 fix0 = _mm256_add_pd(fix0,tx);
1496 fiy0 = _mm256_add_pd(fiy0,ty);
1497 fiz0 = _mm256_add_pd(fiz0,tz);
1499 fjx0 = _mm256_add_pd(fjx0,tx);
1500 fjy0 = _mm256_add_pd(fjy0,ty);
1501 fjz0 = _mm256_add_pd(fjz0,tz);
1503 /**************************
1504 * CALCULATE INTERACTIONS *
1505 **************************/
1507 /* REACTION-FIELD ELECTROSTATICS */
1508 felec = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_mul_pd(rinv01,rinvsq01),krf2));
1512 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1514 /* Calculate temporary vectorial force */
1515 tx = _mm256_mul_pd(fscal,dx01);
1516 ty = _mm256_mul_pd(fscal,dy01);
1517 tz = _mm256_mul_pd(fscal,dz01);
1519 /* Update vectorial force */
1520 fix0 = _mm256_add_pd(fix0,tx);
1521 fiy0 = _mm256_add_pd(fiy0,ty);
1522 fiz0 = _mm256_add_pd(fiz0,tz);
1524 fjx1 = _mm256_add_pd(fjx1,tx);
1525 fjy1 = _mm256_add_pd(fjy1,ty);
1526 fjz1 = _mm256_add_pd(fjz1,tz);
1528 /**************************
1529 * CALCULATE INTERACTIONS *
1530 **************************/
1532 /* REACTION-FIELD ELECTROSTATICS */
1533 felec = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_mul_pd(rinv02,rinvsq02),krf2));
1537 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1539 /* Calculate temporary vectorial force */
1540 tx = _mm256_mul_pd(fscal,dx02);
1541 ty = _mm256_mul_pd(fscal,dy02);
1542 tz = _mm256_mul_pd(fscal,dz02);
1544 /* Update vectorial force */
1545 fix0 = _mm256_add_pd(fix0,tx);
1546 fiy0 = _mm256_add_pd(fiy0,ty);
1547 fiz0 = _mm256_add_pd(fiz0,tz);
1549 fjx2 = _mm256_add_pd(fjx2,tx);
1550 fjy2 = _mm256_add_pd(fjy2,ty);
1551 fjz2 = _mm256_add_pd(fjz2,tz);
1553 /**************************
1554 * CALCULATE INTERACTIONS *
1555 **************************/
1557 /* REACTION-FIELD ELECTROSTATICS */
1558 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
1562 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1564 /* Calculate temporary vectorial force */
1565 tx = _mm256_mul_pd(fscal,dx10);
1566 ty = _mm256_mul_pd(fscal,dy10);
1567 tz = _mm256_mul_pd(fscal,dz10);
1569 /* Update vectorial force */
1570 fix1 = _mm256_add_pd(fix1,tx);
1571 fiy1 = _mm256_add_pd(fiy1,ty);
1572 fiz1 = _mm256_add_pd(fiz1,tz);
1574 fjx0 = _mm256_add_pd(fjx0,tx);
1575 fjy0 = _mm256_add_pd(fjy0,ty);
1576 fjz0 = _mm256_add_pd(fjz0,tz);
1578 /**************************
1579 * CALCULATE INTERACTIONS *
1580 **************************/
1582 /* REACTION-FIELD ELECTROSTATICS */
1583 felec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
1587 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1589 /* Calculate temporary vectorial force */
1590 tx = _mm256_mul_pd(fscal,dx11);
1591 ty = _mm256_mul_pd(fscal,dy11);
1592 tz = _mm256_mul_pd(fscal,dz11);
1594 /* Update vectorial force */
1595 fix1 = _mm256_add_pd(fix1,tx);
1596 fiy1 = _mm256_add_pd(fiy1,ty);
1597 fiz1 = _mm256_add_pd(fiz1,tz);
1599 fjx1 = _mm256_add_pd(fjx1,tx);
1600 fjy1 = _mm256_add_pd(fjy1,ty);
1601 fjz1 = _mm256_add_pd(fjz1,tz);
1603 /**************************
1604 * CALCULATE INTERACTIONS *
1605 **************************/
1607 /* REACTION-FIELD ELECTROSTATICS */
1608 felec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
1612 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1614 /* Calculate temporary vectorial force */
1615 tx = _mm256_mul_pd(fscal,dx12);
1616 ty = _mm256_mul_pd(fscal,dy12);
1617 tz = _mm256_mul_pd(fscal,dz12);
1619 /* Update vectorial force */
1620 fix1 = _mm256_add_pd(fix1,tx);
1621 fiy1 = _mm256_add_pd(fiy1,ty);
1622 fiz1 = _mm256_add_pd(fiz1,tz);
1624 fjx2 = _mm256_add_pd(fjx2,tx);
1625 fjy2 = _mm256_add_pd(fjy2,ty);
1626 fjz2 = _mm256_add_pd(fjz2,tz);
1628 /**************************
1629 * CALCULATE INTERACTIONS *
1630 **************************/
1632 /* REACTION-FIELD ELECTROSTATICS */
1633 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
1637 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1639 /* Calculate temporary vectorial force */
1640 tx = _mm256_mul_pd(fscal,dx20);
1641 ty = _mm256_mul_pd(fscal,dy20);
1642 tz = _mm256_mul_pd(fscal,dz20);
1644 /* Update vectorial force */
1645 fix2 = _mm256_add_pd(fix2,tx);
1646 fiy2 = _mm256_add_pd(fiy2,ty);
1647 fiz2 = _mm256_add_pd(fiz2,tz);
1649 fjx0 = _mm256_add_pd(fjx0,tx);
1650 fjy0 = _mm256_add_pd(fjy0,ty);
1651 fjz0 = _mm256_add_pd(fjz0,tz);
1653 /**************************
1654 * CALCULATE INTERACTIONS *
1655 **************************/
1657 /* REACTION-FIELD ELECTROSTATICS */
1658 felec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
1662 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1664 /* Calculate temporary vectorial force */
1665 tx = _mm256_mul_pd(fscal,dx21);
1666 ty = _mm256_mul_pd(fscal,dy21);
1667 tz = _mm256_mul_pd(fscal,dz21);
1669 /* Update vectorial force */
1670 fix2 = _mm256_add_pd(fix2,tx);
1671 fiy2 = _mm256_add_pd(fiy2,ty);
1672 fiz2 = _mm256_add_pd(fiz2,tz);
1674 fjx1 = _mm256_add_pd(fjx1,tx);
1675 fjy1 = _mm256_add_pd(fjy1,ty);
1676 fjz1 = _mm256_add_pd(fjz1,tz);
1678 /**************************
1679 * CALCULATE INTERACTIONS *
1680 **************************/
1682 /* REACTION-FIELD ELECTROSTATICS */
1683 felec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
1687 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1689 /* Calculate temporary vectorial force */
1690 tx = _mm256_mul_pd(fscal,dx22);
1691 ty = _mm256_mul_pd(fscal,dy22);
1692 tz = _mm256_mul_pd(fscal,dz22);
1694 /* Update vectorial force */
1695 fix2 = _mm256_add_pd(fix2,tx);
1696 fiy2 = _mm256_add_pd(fiy2,ty);
1697 fiz2 = _mm256_add_pd(fiz2,tz);
1699 fjx2 = _mm256_add_pd(fjx2,tx);
1700 fjy2 = _mm256_add_pd(fjy2,ty);
1701 fjz2 = _mm256_add_pd(fjz2,tz);
1703 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1704 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1705 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1706 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1708 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1709 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1711 /* Inner loop uses 243 flops */
1714 /* End of innermost loop */
1716 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1717 f+i_coord_offset,fshift+i_shift_offset);
1719 /* Increment number of inner iterations */
1720 inneriter += j_index_end - j_index_start;
1722 /* Outer loop uses 18 flops */
1725 /* Increment number of outer iterations */
1728 /* Update outer/inner flops */
1730 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*243);