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_GeomW4W4_VF_avx_256_double
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: None
40 * Geometry: Water4-Water4
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRF_VdwNone_GeomW4W4_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 * vdwioffsetptr1;
71 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
72 real * vdwioffsetptr2;
73 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
74 real * vdwioffsetptr3;
75 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
76 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
77 __m256d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
78 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
79 __m256d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
80 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
81 __m256d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
82 __m256d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
83 __m256d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
84 __m256d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
85 __m256d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
86 __m256d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
87 __m256d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
88 __m256d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
89 __m256d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
90 __m256d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
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 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
118 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
119 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
121 jq1 = _mm256_set1_pd(charge[inr+1]);
122 jq2 = _mm256_set1_pd(charge[inr+2]);
123 jq3 = _mm256_set1_pd(charge[inr+3]);
124 qq11 = _mm256_mul_pd(iq1,jq1);
125 qq12 = _mm256_mul_pd(iq1,jq2);
126 qq13 = _mm256_mul_pd(iq1,jq3);
127 qq21 = _mm256_mul_pd(iq2,jq1);
128 qq22 = _mm256_mul_pd(iq2,jq2);
129 qq23 = _mm256_mul_pd(iq2,jq3);
130 qq31 = _mm256_mul_pd(iq3,jq1);
131 qq32 = _mm256_mul_pd(iq3,jq2);
132 qq33 = _mm256_mul_pd(iq3,jq3);
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+DIM,
165 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
167 fix1 = _mm256_setzero_pd();
168 fiy1 = _mm256_setzero_pd();
169 fiz1 = _mm256_setzero_pd();
170 fix2 = _mm256_setzero_pd();
171 fiy2 = _mm256_setzero_pd();
172 fiz2 = _mm256_setzero_pd();
173 fix3 = _mm256_setzero_pd();
174 fiy3 = _mm256_setzero_pd();
175 fiz3 = _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+DIM,x+j_coord_offsetB+DIM,
196 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
197 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
199 /* Calculate displacement vector */
200 dx11 = _mm256_sub_pd(ix1,jx1);
201 dy11 = _mm256_sub_pd(iy1,jy1);
202 dz11 = _mm256_sub_pd(iz1,jz1);
203 dx12 = _mm256_sub_pd(ix1,jx2);
204 dy12 = _mm256_sub_pd(iy1,jy2);
205 dz12 = _mm256_sub_pd(iz1,jz2);
206 dx13 = _mm256_sub_pd(ix1,jx3);
207 dy13 = _mm256_sub_pd(iy1,jy3);
208 dz13 = _mm256_sub_pd(iz1,jz3);
209 dx21 = _mm256_sub_pd(ix2,jx1);
210 dy21 = _mm256_sub_pd(iy2,jy1);
211 dz21 = _mm256_sub_pd(iz2,jz1);
212 dx22 = _mm256_sub_pd(ix2,jx2);
213 dy22 = _mm256_sub_pd(iy2,jy2);
214 dz22 = _mm256_sub_pd(iz2,jz2);
215 dx23 = _mm256_sub_pd(ix2,jx3);
216 dy23 = _mm256_sub_pd(iy2,jy3);
217 dz23 = _mm256_sub_pd(iz2,jz3);
218 dx31 = _mm256_sub_pd(ix3,jx1);
219 dy31 = _mm256_sub_pd(iy3,jy1);
220 dz31 = _mm256_sub_pd(iz3,jz1);
221 dx32 = _mm256_sub_pd(ix3,jx2);
222 dy32 = _mm256_sub_pd(iy3,jy2);
223 dz32 = _mm256_sub_pd(iz3,jz2);
224 dx33 = _mm256_sub_pd(ix3,jx3);
225 dy33 = _mm256_sub_pd(iy3,jy3);
226 dz33 = _mm256_sub_pd(iz3,jz3);
228 /* Calculate squared distance and things based on it */
229 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
230 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
231 rsq13 = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
232 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
233 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
234 rsq23 = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
235 rsq31 = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
236 rsq32 = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
237 rsq33 = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
239 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
240 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
241 rinv13 = gmx_mm256_invsqrt_pd(rsq13);
242 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
243 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
244 rinv23 = gmx_mm256_invsqrt_pd(rsq23);
245 rinv31 = gmx_mm256_invsqrt_pd(rsq31);
246 rinv32 = gmx_mm256_invsqrt_pd(rsq32);
247 rinv33 = gmx_mm256_invsqrt_pd(rsq33);
249 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
250 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
251 rinvsq13 = _mm256_mul_pd(rinv13,rinv13);
252 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
253 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
254 rinvsq23 = _mm256_mul_pd(rinv23,rinv23);
255 rinvsq31 = _mm256_mul_pd(rinv31,rinv31);
256 rinvsq32 = _mm256_mul_pd(rinv32,rinv32);
257 rinvsq33 = _mm256_mul_pd(rinv33,rinv33);
259 fjx1 = _mm256_setzero_pd();
260 fjy1 = _mm256_setzero_pd();
261 fjz1 = _mm256_setzero_pd();
262 fjx2 = _mm256_setzero_pd();
263 fjy2 = _mm256_setzero_pd();
264 fjz2 = _mm256_setzero_pd();
265 fjx3 = _mm256_setzero_pd();
266 fjy3 = _mm256_setzero_pd();
267 fjz3 = _mm256_setzero_pd();
269 /**************************
270 * CALCULATE INTERACTIONS *
271 **************************/
273 /* REACTION-FIELD ELECTROSTATICS */
274 velec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_add_pd(rinv11,_mm256_mul_pd(krf,rsq11)),crf));
275 felec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),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,dx11);
284 ty = _mm256_mul_pd(fscal,dy11);
285 tz = _mm256_mul_pd(fscal,dz11);
287 /* Update vectorial force */
288 fix1 = _mm256_add_pd(fix1,tx);
289 fiy1 = _mm256_add_pd(fiy1,ty);
290 fiz1 = _mm256_add_pd(fiz1,tz);
292 fjx1 = _mm256_add_pd(fjx1,tx);
293 fjy1 = _mm256_add_pd(fjy1,ty);
294 fjz1 = _mm256_add_pd(fjz1,tz);
296 /**************************
297 * CALCULATE INTERACTIONS *
298 **************************/
300 /* REACTION-FIELD ELECTROSTATICS */
301 velec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_add_pd(rinv12,_mm256_mul_pd(krf,rsq12)),crf));
302 felec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),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,dx12);
311 ty = _mm256_mul_pd(fscal,dy12);
312 tz = _mm256_mul_pd(fscal,dz12);
314 /* Update vectorial force */
315 fix1 = _mm256_add_pd(fix1,tx);
316 fiy1 = _mm256_add_pd(fiy1,ty);
317 fiz1 = _mm256_add_pd(fiz1,tz);
319 fjx2 = _mm256_add_pd(fjx2,tx);
320 fjy2 = _mm256_add_pd(fjy2,ty);
321 fjz2 = _mm256_add_pd(fjz2,tz);
323 /**************************
324 * CALCULATE INTERACTIONS *
325 **************************/
327 /* REACTION-FIELD ELECTROSTATICS */
328 velec = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_add_pd(rinv13,_mm256_mul_pd(krf,rsq13)),crf));
329 felec = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_mul_pd(rinv13,rinvsq13),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,dx13);
338 ty = _mm256_mul_pd(fscal,dy13);
339 tz = _mm256_mul_pd(fscal,dz13);
341 /* Update vectorial force */
342 fix1 = _mm256_add_pd(fix1,tx);
343 fiy1 = _mm256_add_pd(fiy1,ty);
344 fiz1 = _mm256_add_pd(fiz1,tz);
346 fjx3 = _mm256_add_pd(fjx3,tx);
347 fjy3 = _mm256_add_pd(fjy3,ty);
348 fjz3 = _mm256_add_pd(fjz3,tz);
350 /**************************
351 * CALCULATE INTERACTIONS *
352 **************************/
354 /* REACTION-FIELD ELECTROSTATICS */
355 velec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_add_pd(rinv21,_mm256_mul_pd(krf,rsq21)),crf));
356 felec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),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,dx21);
365 ty = _mm256_mul_pd(fscal,dy21);
366 tz = _mm256_mul_pd(fscal,dz21);
368 /* Update vectorial force */
369 fix2 = _mm256_add_pd(fix2,tx);
370 fiy2 = _mm256_add_pd(fiy2,ty);
371 fiz2 = _mm256_add_pd(fiz2,tz);
373 fjx1 = _mm256_add_pd(fjx1,tx);
374 fjy1 = _mm256_add_pd(fjy1,ty);
375 fjz1 = _mm256_add_pd(fjz1,tz);
377 /**************************
378 * CALCULATE INTERACTIONS *
379 **************************/
381 /* REACTION-FIELD ELECTROSTATICS */
382 velec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_add_pd(rinv22,_mm256_mul_pd(krf,rsq22)),crf));
383 felec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),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,dx22);
392 ty = _mm256_mul_pd(fscal,dy22);
393 tz = _mm256_mul_pd(fscal,dz22);
395 /* Update vectorial force */
396 fix2 = _mm256_add_pd(fix2,tx);
397 fiy2 = _mm256_add_pd(fiy2,ty);
398 fiz2 = _mm256_add_pd(fiz2,tz);
400 fjx2 = _mm256_add_pd(fjx2,tx);
401 fjy2 = _mm256_add_pd(fjy2,ty);
402 fjz2 = _mm256_add_pd(fjz2,tz);
404 /**************************
405 * CALCULATE INTERACTIONS *
406 **************************/
408 /* REACTION-FIELD ELECTROSTATICS */
409 velec = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_add_pd(rinv23,_mm256_mul_pd(krf,rsq23)),crf));
410 felec = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_mul_pd(rinv23,rinvsq23),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,dx23);
419 ty = _mm256_mul_pd(fscal,dy23);
420 tz = _mm256_mul_pd(fscal,dz23);
422 /* Update vectorial force */
423 fix2 = _mm256_add_pd(fix2,tx);
424 fiy2 = _mm256_add_pd(fiy2,ty);
425 fiz2 = _mm256_add_pd(fiz2,tz);
427 fjx3 = _mm256_add_pd(fjx3,tx);
428 fjy3 = _mm256_add_pd(fjy3,ty);
429 fjz3 = _mm256_add_pd(fjz3,tz);
431 /**************************
432 * CALCULATE INTERACTIONS *
433 **************************/
435 /* REACTION-FIELD ELECTROSTATICS */
436 velec = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_add_pd(rinv31,_mm256_mul_pd(krf,rsq31)),crf));
437 felec = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_mul_pd(rinv31,rinvsq31),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,dx31);
446 ty = _mm256_mul_pd(fscal,dy31);
447 tz = _mm256_mul_pd(fscal,dz31);
449 /* Update vectorial force */
450 fix3 = _mm256_add_pd(fix3,tx);
451 fiy3 = _mm256_add_pd(fiy3,ty);
452 fiz3 = _mm256_add_pd(fiz3,tz);
454 fjx1 = _mm256_add_pd(fjx1,tx);
455 fjy1 = _mm256_add_pd(fjy1,ty);
456 fjz1 = _mm256_add_pd(fjz1,tz);
458 /**************************
459 * CALCULATE INTERACTIONS *
460 **************************/
462 /* REACTION-FIELD ELECTROSTATICS */
463 velec = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_add_pd(rinv32,_mm256_mul_pd(krf,rsq32)),crf));
464 felec = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_mul_pd(rinv32,rinvsq32),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,dx32);
473 ty = _mm256_mul_pd(fscal,dy32);
474 tz = _mm256_mul_pd(fscal,dz32);
476 /* Update vectorial force */
477 fix3 = _mm256_add_pd(fix3,tx);
478 fiy3 = _mm256_add_pd(fiy3,ty);
479 fiz3 = _mm256_add_pd(fiz3,tz);
481 fjx2 = _mm256_add_pd(fjx2,tx);
482 fjy2 = _mm256_add_pd(fjy2,ty);
483 fjz2 = _mm256_add_pd(fjz2,tz);
485 /**************************
486 * CALCULATE INTERACTIONS *
487 **************************/
489 /* REACTION-FIELD ELECTROSTATICS */
490 velec = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_add_pd(rinv33,_mm256_mul_pd(krf,rsq33)),crf));
491 felec = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_mul_pd(rinv33,rinvsq33),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,dx33);
500 ty = _mm256_mul_pd(fscal,dy33);
501 tz = _mm256_mul_pd(fscal,dz33);
503 /* Update vectorial force */
504 fix3 = _mm256_add_pd(fix3,tx);
505 fiy3 = _mm256_add_pd(fiy3,ty);
506 fiz3 = _mm256_add_pd(fiz3,tz);
508 fjx3 = _mm256_add_pd(fjx3,tx);
509 fjy3 = _mm256_add_pd(fjy3,ty);
510 fjz3 = _mm256_add_pd(fjz3,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+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
518 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
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_pd(_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+DIM,x+j_coord_offsetB+DIM,
552 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
553 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
555 /* Calculate displacement vector */
556 dx11 = _mm256_sub_pd(ix1,jx1);
557 dy11 = _mm256_sub_pd(iy1,jy1);
558 dz11 = _mm256_sub_pd(iz1,jz1);
559 dx12 = _mm256_sub_pd(ix1,jx2);
560 dy12 = _mm256_sub_pd(iy1,jy2);
561 dz12 = _mm256_sub_pd(iz1,jz2);
562 dx13 = _mm256_sub_pd(ix1,jx3);
563 dy13 = _mm256_sub_pd(iy1,jy3);
564 dz13 = _mm256_sub_pd(iz1,jz3);
565 dx21 = _mm256_sub_pd(ix2,jx1);
566 dy21 = _mm256_sub_pd(iy2,jy1);
567 dz21 = _mm256_sub_pd(iz2,jz1);
568 dx22 = _mm256_sub_pd(ix2,jx2);
569 dy22 = _mm256_sub_pd(iy2,jy2);
570 dz22 = _mm256_sub_pd(iz2,jz2);
571 dx23 = _mm256_sub_pd(ix2,jx3);
572 dy23 = _mm256_sub_pd(iy2,jy3);
573 dz23 = _mm256_sub_pd(iz2,jz3);
574 dx31 = _mm256_sub_pd(ix3,jx1);
575 dy31 = _mm256_sub_pd(iy3,jy1);
576 dz31 = _mm256_sub_pd(iz3,jz1);
577 dx32 = _mm256_sub_pd(ix3,jx2);
578 dy32 = _mm256_sub_pd(iy3,jy2);
579 dz32 = _mm256_sub_pd(iz3,jz2);
580 dx33 = _mm256_sub_pd(ix3,jx3);
581 dy33 = _mm256_sub_pd(iy3,jy3);
582 dz33 = _mm256_sub_pd(iz3,jz3);
584 /* Calculate squared distance and things based on it */
585 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
586 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
587 rsq13 = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
588 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
589 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
590 rsq23 = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
591 rsq31 = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
592 rsq32 = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
593 rsq33 = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
595 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
596 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
597 rinv13 = gmx_mm256_invsqrt_pd(rsq13);
598 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
599 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
600 rinv23 = gmx_mm256_invsqrt_pd(rsq23);
601 rinv31 = gmx_mm256_invsqrt_pd(rsq31);
602 rinv32 = gmx_mm256_invsqrt_pd(rsq32);
603 rinv33 = gmx_mm256_invsqrt_pd(rsq33);
605 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
606 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
607 rinvsq13 = _mm256_mul_pd(rinv13,rinv13);
608 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
609 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
610 rinvsq23 = _mm256_mul_pd(rinv23,rinv23);
611 rinvsq31 = _mm256_mul_pd(rinv31,rinv31);
612 rinvsq32 = _mm256_mul_pd(rinv32,rinv32);
613 rinvsq33 = _mm256_mul_pd(rinv33,rinv33);
615 fjx1 = _mm256_setzero_pd();
616 fjy1 = _mm256_setzero_pd();
617 fjz1 = _mm256_setzero_pd();
618 fjx2 = _mm256_setzero_pd();
619 fjy2 = _mm256_setzero_pd();
620 fjz2 = _mm256_setzero_pd();
621 fjx3 = _mm256_setzero_pd();
622 fjy3 = _mm256_setzero_pd();
623 fjz3 = _mm256_setzero_pd();
625 /**************************
626 * CALCULATE INTERACTIONS *
627 **************************/
629 /* REACTION-FIELD ELECTROSTATICS */
630 velec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_add_pd(rinv11,_mm256_mul_pd(krf,rsq11)),crf));
631 felec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),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,dx11);
643 ty = _mm256_mul_pd(fscal,dy11);
644 tz = _mm256_mul_pd(fscal,dz11);
646 /* Update vectorial force */
647 fix1 = _mm256_add_pd(fix1,tx);
648 fiy1 = _mm256_add_pd(fiy1,ty);
649 fiz1 = _mm256_add_pd(fiz1,tz);
651 fjx1 = _mm256_add_pd(fjx1,tx);
652 fjy1 = _mm256_add_pd(fjy1,ty);
653 fjz1 = _mm256_add_pd(fjz1,tz);
655 /**************************
656 * CALCULATE INTERACTIONS *
657 **************************/
659 /* REACTION-FIELD ELECTROSTATICS */
660 velec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_add_pd(rinv12,_mm256_mul_pd(krf,rsq12)),crf));
661 felec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),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,dx12);
673 ty = _mm256_mul_pd(fscal,dy12);
674 tz = _mm256_mul_pd(fscal,dz12);
676 /* Update vectorial force */
677 fix1 = _mm256_add_pd(fix1,tx);
678 fiy1 = _mm256_add_pd(fiy1,ty);
679 fiz1 = _mm256_add_pd(fiz1,tz);
681 fjx2 = _mm256_add_pd(fjx2,tx);
682 fjy2 = _mm256_add_pd(fjy2,ty);
683 fjz2 = _mm256_add_pd(fjz2,tz);
685 /**************************
686 * CALCULATE INTERACTIONS *
687 **************************/
689 /* REACTION-FIELD ELECTROSTATICS */
690 velec = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_add_pd(rinv13,_mm256_mul_pd(krf,rsq13)),crf));
691 felec = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_mul_pd(rinv13,rinvsq13),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,dx13);
703 ty = _mm256_mul_pd(fscal,dy13);
704 tz = _mm256_mul_pd(fscal,dz13);
706 /* Update vectorial force */
707 fix1 = _mm256_add_pd(fix1,tx);
708 fiy1 = _mm256_add_pd(fiy1,ty);
709 fiz1 = _mm256_add_pd(fiz1,tz);
711 fjx3 = _mm256_add_pd(fjx3,tx);
712 fjy3 = _mm256_add_pd(fjy3,ty);
713 fjz3 = _mm256_add_pd(fjz3,tz);
715 /**************************
716 * CALCULATE INTERACTIONS *
717 **************************/
719 /* REACTION-FIELD ELECTROSTATICS */
720 velec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_add_pd(rinv21,_mm256_mul_pd(krf,rsq21)),crf));
721 felec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),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,dx21);
733 ty = _mm256_mul_pd(fscal,dy21);
734 tz = _mm256_mul_pd(fscal,dz21);
736 /* Update vectorial force */
737 fix2 = _mm256_add_pd(fix2,tx);
738 fiy2 = _mm256_add_pd(fiy2,ty);
739 fiz2 = _mm256_add_pd(fiz2,tz);
741 fjx1 = _mm256_add_pd(fjx1,tx);
742 fjy1 = _mm256_add_pd(fjy1,ty);
743 fjz1 = _mm256_add_pd(fjz1,tz);
745 /**************************
746 * CALCULATE INTERACTIONS *
747 **************************/
749 /* REACTION-FIELD ELECTROSTATICS */
750 velec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_add_pd(rinv22,_mm256_mul_pd(krf,rsq22)),crf));
751 felec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),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,dx22);
763 ty = _mm256_mul_pd(fscal,dy22);
764 tz = _mm256_mul_pd(fscal,dz22);
766 /* Update vectorial force */
767 fix2 = _mm256_add_pd(fix2,tx);
768 fiy2 = _mm256_add_pd(fiy2,ty);
769 fiz2 = _mm256_add_pd(fiz2,tz);
771 fjx2 = _mm256_add_pd(fjx2,tx);
772 fjy2 = _mm256_add_pd(fjy2,ty);
773 fjz2 = _mm256_add_pd(fjz2,tz);
775 /**************************
776 * CALCULATE INTERACTIONS *
777 **************************/
779 /* REACTION-FIELD ELECTROSTATICS */
780 velec = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_add_pd(rinv23,_mm256_mul_pd(krf,rsq23)),crf));
781 felec = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_mul_pd(rinv23,rinvsq23),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,dx23);
793 ty = _mm256_mul_pd(fscal,dy23);
794 tz = _mm256_mul_pd(fscal,dz23);
796 /* Update vectorial force */
797 fix2 = _mm256_add_pd(fix2,tx);
798 fiy2 = _mm256_add_pd(fiy2,ty);
799 fiz2 = _mm256_add_pd(fiz2,tz);
801 fjx3 = _mm256_add_pd(fjx3,tx);
802 fjy3 = _mm256_add_pd(fjy3,ty);
803 fjz3 = _mm256_add_pd(fjz3,tz);
805 /**************************
806 * CALCULATE INTERACTIONS *
807 **************************/
809 /* REACTION-FIELD ELECTROSTATICS */
810 velec = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_add_pd(rinv31,_mm256_mul_pd(krf,rsq31)),crf));
811 felec = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_mul_pd(rinv31,rinvsq31),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,dx31);
823 ty = _mm256_mul_pd(fscal,dy31);
824 tz = _mm256_mul_pd(fscal,dz31);
826 /* Update vectorial force */
827 fix3 = _mm256_add_pd(fix3,tx);
828 fiy3 = _mm256_add_pd(fiy3,ty);
829 fiz3 = _mm256_add_pd(fiz3,tz);
831 fjx1 = _mm256_add_pd(fjx1,tx);
832 fjy1 = _mm256_add_pd(fjy1,ty);
833 fjz1 = _mm256_add_pd(fjz1,tz);
835 /**************************
836 * CALCULATE INTERACTIONS *
837 **************************/
839 /* REACTION-FIELD ELECTROSTATICS */
840 velec = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_add_pd(rinv32,_mm256_mul_pd(krf,rsq32)),crf));
841 felec = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_mul_pd(rinv32,rinvsq32),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,dx32);
853 ty = _mm256_mul_pd(fscal,dy32);
854 tz = _mm256_mul_pd(fscal,dz32);
856 /* Update vectorial force */
857 fix3 = _mm256_add_pd(fix3,tx);
858 fiy3 = _mm256_add_pd(fiy3,ty);
859 fiz3 = _mm256_add_pd(fiz3,tz);
861 fjx2 = _mm256_add_pd(fjx2,tx);
862 fjy2 = _mm256_add_pd(fjy2,ty);
863 fjz2 = _mm256_add_pd(fjz2,tz);
865 /**************************
866 * CALCULATE INTERACTIONS *
867 **************************/
869 /* REACTION-FIELD ELECTROSTATICS */
870 velec = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_add_pd(rinv33,_mm256_mul_pd(krf,rsq33)),crf));
871 felec = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_mul_pd(rinv33,rinvsq33),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,dx33);
883 ty = _mm256_mul_pd(fscal,dy33);
884 tz = _mm256_mul_pd(fscal,dz33);
886 /* Update vectorial force */
887 fix3 = _mm256_add_pd(fix3,tx);
888 fiy3 = _mm256_add_pd(fiy3,ty);
889 fiz3 = _mm256_add_pd(fiz3,tz);
891 fjx3 = _mm256_add_pd(fjx3,tx);
892 fjy3 = _mm256_add_pd(fjy3,ty);
893 fjz3 = _mm256_add_pd(fjz3,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+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
901 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
903 /* Inner loop uses 288 flops */
906 /* End of innermost loop */
908 gmx_mm256_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
909 f+i_coord_offset+DIM,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_W4W4_VF,outeriter*19 + inneriter*288);
929 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwNone_GeomW4W4_F_avx_256_double
930 * Electrostatics interaction: ReactionField
931 * VdW interaction: None
932 * Geometry: Water4-Water4
933 * Calculate force/pot: Force
936 nb_kernel_ElecRF_VdwNone_GeomW4W4_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 * vdwioffsetptr1;
963 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
964 real * vdwioffsetptr2;
965 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
966 real * vdwioffsetptr3;
967 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
968 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
969 __m256d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
970 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
971 __m256d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
972 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
973 __m256d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
974 __m256d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
975 __m256d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
976 __m256d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
977 __m256d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
978 __m256d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
979 __m256d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
980 __m256d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
981 __m256d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
982 __m256d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
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 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
1010 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
1011 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
1013 jq1 = _mm256_set1_pd(charge[inr+1]);
1014 jq2 = _mm256_set1_pd(charge[inr+2]);
1015 jq3 = _mm256_set1_pd(charge[inr+3]);
1016 qq11 = _mm256_mul_pd(iq1,jq1);
1017 qq12 = _mm256_mul_pd(iq1,jq2);
1018 qq13 = _mm256_mul_pd(iq1,jq3);
1019 qq21 = _mm256_mul_pd(iq2,jq1);
1020 qq22 = _mm256_mul_pd(iq2,jq2);
1021 qq23 = _mm256_mul_pd(iq2,jq3);
1022 qq31 = _mm256_mul_pd(iq3,jq1);
1023 qq32 = _mm256_mul_pd(iq3,jq2);
1024 qq33 = _mm256_mul_pd(iq3,jq3);
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+DIM,
1057 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1059 fix1 = _mm256_setzero_pd();
1060 fiy1 = _mm256_setzero_pd();
1061 fiz1 = _mm256_setzero_pd();
1062 fix2 = _mm256_setzero_pd();
1063 fiy2 = _mm256_setzero_pd();
1064 fiz2 = _mm256_setzero_pd();
1065 fix3 = _mm256_setzero_pd();
1066 fiy3 = _mm256_setzero_pd();
1067 fiz3 = _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+DIM,x+j_coord_offsetB+DIM,
1085 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1086 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1088 /* Calculate displacement vector */
1089 dx11 = _mm256_sub_pd(ix1,jx1);
1090 dy11 = _mm256_sub_pd(iy1,jy1);
1091 dz11 = _mm256_sub_pd(iz1,jz1);
1092 dx12 = _mm256_sub_pd(ix1,jx2);
1093 dy12 = _mm256_sub_pd(iy1,jy2);
1094 dz12 = _mm256_sub_pd(iz1,jz2);
1095 dx13 = _mm256_sub_pd(ix1,jx3);
1096 dy13 = _mm256_sub_pd(iy1,jy3);
1097 dz13 = _mm256_sub_pd(iz1,jz3);
1098 dx21 = _mm256_sub_pd(ix2,jx1);
1099 dy21 = _mm256_sub_pd(iy2,jy1);
1100 dz21 = _mm256_sub_pd(iz2,jz1);
1101 dx22 = _mm256_sub_pd(ix2,jx2);
1102 dy22 = _mm256_sub_pd(iy2,jy2);
1103 dz22 = _mm256_sub_pd(iz2,jz2);
1104 dx23 = _mm256_sub_pd(ix2,jx3);
1105 dy23 = _mm256_sub_pd(iy2,jy3);
1106 dz23 = _mm256_sub_pd(iz2,jz3);
1107 dx31 = _mm256_sub_pd(ix3,jx1);
1108 dy31 = _mm256_sub_pd(iy3,jy1);
1109 dz31 = _mm256_sub_pd(iz3,jz1);
1110 dx32 = _mm256_sub_pd(ix3,jx2);
1111 dy32 = _mm256_sub_pd(iy3,jy2);
1112 dz32 = _mm256_sub_pd(iz3,jz2);
1113 dx33 = _mm256_sub_pd(ix3,jx3);
1114 dy33 = _mm256_sub_pd(iy3,jy3);
1115 dz33 = _mm256_sub_pd(iz3,jz3);
1117 /* Calculate squared distance and things based on it */
1118 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1119 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1120 rsq13 = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
1121 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1122 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1123 rsq23 = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
1124 rsq31 = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
1125 rsq32 = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
1126 rsq33 = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
1128 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
1129 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
1130 rinv13 = gmx_mm256_invsqrt_pd(rsq13);
1131 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
1132 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
1133 rinv23 = gmx_mm256_invsqrt_pd(rsq23);
1134 rinv31 = gmx_mm256_invsqrt_pd(rsq31);
1135 rinv32 = gmx_mm256_invsqrt_pd(rsq32);
1136 rinv33 = gmx_mm256_invsqrt_pd(rsq33);
1138 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
1139 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
1140 rinvsq13 = _mm256_mul_pd(rinv13,rinv13);
1141 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
1142 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
1143 rinvsq23 = _mm256_mul_pd(rinv23,rinv23);
1144 rinvsq31 = _mm256_mul_pd(rinv31,rinv31);
1145 rinvsq32 = _mm256_mul_pd(rinv32,rinv32);
1146 rinvsq33 = _mm256_mul_pd(rinv33,rinv33);
1148 fjx1 = _mm256_setzero_pd();
1149 fjy1 = _mm256_setzero_pd();
1150 fjz1 = _mm256_setzero_pd();
1151 fjx2 = _mm256_setzero_pd();
1152 fjy2 = _mm256_setzero_pd();
1153 fjz2 = _mm256_setzero_pd();
1154 fjx3 = _mm256_setzero_pd();
1155 fjy3 = _mm256_setzero_pd();
1156 fjz3 = _mm256_setzero_pd();
1158 /**************************
1159 * CALCULATE INTERACTIONS *
1160 **************************/
1162 /* REACTION-FIELD ELECTROSTATICS */
1163 felec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
1167 /* Calculate temporary vectorial force */
1168 tx = _mm256_mul_pd(fscal,dx11);
1169 ty = _mm256_mul_pd(fscal,dy11);
1170 tz = _mm256_mul_pd(fscal,dz11);
1172 /* Update vectorial force */
1173 fix1 = _mm256_add_pd(fix1,tx);
1174 fiy1 = _mm256_add_pd(fiy1,ty);
1175 fiz1 = _mm256_add_pd(fiz1,tz);
1177 fjx1 = _mm256_add_pd(fjx1,tx);
1178 fjy1 = _mm256_add_pd(fjy1,ty);
1179 fjz1 = _mm256_add_pd(fjz1,tz);
1181 /**************************
1182 * CALCULATE INTERACTIONS *
1183 **************************/
1185 /* REACTION-FIELD ELECTROSTATICS */
1186 felec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
1190 /* Calculate temporary vectorial force */
1191 tx = _mm256_mul_pd(fscal,dx12);
1192 ty = _mm256_mul_pd(fscal,dy12);
1193 tz = _mm256_mul_pd(fscal,dz12);
1195 /* Update vectorial force */
1196 fix1 = _mm256_add_pd(fix1,tx);
1197 fiy1 = _mm256_add_pd(fiy1,ty);
1198 fiz1 = _mm256_add_pd(fiz1,tz);
1200 fjx2 = _mm256_add_pd(fjx2,tx);
1201 fjy2 = _mm256_add_pd(fjy2,ty);
1202 fjz2 = _mm256_add_pd(fjz2,tz);
1204 /**************************
1205 * CALCULATE INTERACTIONS *
1206 **************************/
1208 /* REACTION-FIELD ELECTROSTATICS */
1209 felec = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_mul_pd(rinv13,rinvsq13),krf2));
1213 /* Calculate temporary vectorial force */
1214 tx = _mm256_mul_pd(fscal,dx13);
1215 ty = _mm256_mul_pd(fscal,dy13);
1216 tz = _mm256_mul_pd(fscal,dz13);
1218 /* Update vectorial force */
1219 fix1 = _mm256_add_pd(fix1,tx);
1220 fiy1 = _mm256_add_pd(fiy1,ty);
1221 fiz1 = _mm256_add_pd(fiz1,tz);
1223 fjx3 = _mm256_add_pd(fjx3,tx);
1224 fjy3 = _mm256_add_pd(fjy3,ty);
1225 fjz3 = _mm256_add_pd(fjz3,tz);
1227 /**************************
1228 * CALCULATE INTERACTIONS *
1229 **************************/
1231 /* REACTION-FIELD ELECTROSTATICS */
1232 felec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
1236 /* Calculate temporary vectorial force */
1237 tx = _mm256_mul_pd(fscal,dx21);
1238 ty = _mm256_mul_pd(fscal,dy21);
1239 tz = _mm256_mul_pd(fscal,dz21);
1241 /* Update vectorial force */
1242 fix2 = _mm256_add_pd(fix2,tx);
1243 fiy2 = _mm256_add_pd(fiy2,ty);
1244 fiz2 = _mm256_add_pd(fiz2,tz);
1246 fjx1 = _mm256_add_pd(fjx1,tx);
1247 fjy1 = _mm256_add_pd(fjy1,ty);
1248 fjz1 = _mm256_add_pd(fjz1,tz);
1250 /**************************
1251 * CALCULATE INTERACTIONS *
1252 **************************/
1254 /* REACTION-FIELD ELECTROSTATICS */
1255 felec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
1259 /* Calculate temporary vectorial force */
1260 tx = _mm256_mul_pd(fscal,dx22);
1261 ty = _mm256_mul_pd(fscal,dy22);
1262 tz = _mm256_mul_pd(fscal,dz22);
1264 /* Update vectorial force */
1265 fix2 = _mm256_add_pd(fix2,tx);
1266 fiy2 = _mm256_add_pd(fiy2,ty);
1267 fiz2 = _mm256_add_pd(fiz2,tz);
1269 fjx2 = _mm256_add_pd(fjx2,tx);
1270 fjy2 = _mm256_add_pd(fjy2,ty);
1271 fjz2 = _mm256_add_pd(fjz2,tz);
1273 /**************************
1274 * CALCULATE INTERACTIONS *
1275 **************************/
1277 /* REACTION-FIELD ELECTROSTATICS */
1278 felec = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_mul_pd(rinv23,rinvsq23),krf2));
1282 /* Calculate temporary vectorial force */
1283 tx = _mm256_mul_pd(fscal,dx23);
1284 ty = _mm256_mul_pd(fscal,dy23);
1285 tz = _mm256_mul_pd(fscal,dz23);
1287 /* Update vectorial force */
1288 fix2 = _mm256_add_pd(fix2,tx);
1289 fiy2 = _mm256_add_pd(fiy2,ty);
1290 fiz2 = _mm256_add_pd(fiz2,tz);
1292 fjx3 = _mm256_add_pd(fjx3,tx);
1293 fjy3 = _mm256_add_pd(fjy3,ty);
1294 fjz3 = _mm256_add_pd(fjz3,tz);
1296 /**************************
1297 * CALCULATE INTERACTIONS *
1298 **************************/
1300 /* REACTION-FIELD ELECTROSTATICS */
1301 felec = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_mul_pd(rinv31,rinvsq31),krf2));
1305 /* Calculate temporary vectorial force */
1306 tx = _mm256_mul_pd(fscal,dx31);
1307 ty = _mm256_mul_pd(fscal,dy31);
1308 tz = _mm256_mul_pd(fscal,dz31);
1310 /* Update vectorial force */
1311 fix3 = _mm256_add_pd(fix3,tx);
1312 fiy3 = _mm256_add_pd(fiy3,ty);
1313 fiz3 = _mm256_add_pd(fiz3,tz);
1315 fjx1 = _mm256_add_pd(fjx1,tx);
1316 fjy1 = _mm256_add_pd(fjy1,ty);
1317 fjz1 = _mm256_add_pd(fjz1,tz);
1319 /**************************
1320 * CALCULATE INTERACTIONS *
1321 **************************/
1323 /* REACTION-FIELD ELECTROSTATICS */
1324 felec = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_mul_pd(rinv32,rinvsq32),krf2));
1328 /* Calculate temporary vectorial force */
1329 tx = _mm256_mul_pd(fscal,dx32);
1330 ty = _mm256_mul_pd(fscal,dy32);
1331 tz = _mm256_mul_pd(fscal,dz32);
1333 /* Update vectorial force */
1334 fix3 = _mm256_add_pd(fix3,tx);
1335 fiy3 = _mm256_add_pd(fiy3,ty);
1336 fiz3 = _mm256_add_pd(fiz3,tz);
1338 fjx2 = _mm256_add_pd(fjx2,tx);
1339 fjy2 = _mm256_add_pd(fjy2,ty);
1340 fjz2 = _mm256_add_pd(fjz2,tz);
1342 /**************************
1343 * CALCULATE INTERACTIONS *
1344 **************************/
1346 /* REACTION-FIELD ELECTROSTATICS */
1347 felec = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_mul_pd(rinv33,rinvsq33),krf2));
1351 /* Calculate temporary vectorial force */
1352 tx = _mm256_mul_pd(fscal,dx33);
1353 ty = _mm256_mul_pd(fscal,dy33);
1354 tz = _mm256_mul_pd(fscal,dz33);
1356 /* Update vectorial force */
1357 fix3 = _mm256_add_pd(fix3,tx);
1358 fiy3 = _mm256_add_pd(fiy3,ty);
1359 fiz3 = _mm256_add_pd(fiz3,tz);
1361 fjx3 = _mm256_add_pd(fjx3,tx);
1362 fjy3 = _mm256_add_pd(fjy3,ty);
1363 fjz3 = _mm256_add_pd(fjz3,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+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1371 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
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_pd(_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+DIM,x+j_coord_offsetB+DIM,
1405 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1406 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1408 /* Calculate displacement vector */
1409 dx11 = _mm256_sub_pd(ix1,jx1);
1410 dy11 = _mm256_sub_pd(iy1,jy1);
1411 dz11 = _mm256_sub_pd(iz1,jz1);
1412 dx12 = _mm256_sub_pd(ix1,jx2);
1413 dy12 = _mm256_sub_pd(iy1,jy2);
1414 dz12 = _mm256_sub_pd(iz1,jz2);
1415 dx13 = _mm256_sub_pd(ix1,jx3);
1416 dy13 = _mm256_sub_pd(iy1,jy3);
1417 dz13 = _mm256_sub_pd(iz1,jz3);
1418 dx21 = _mm256_sub_pd(ix2,jx1);
1419 dy21 = _mm256_sub_pd(iy2,jy1);
1420 dz21 = _mm256_sub_pd(iz2,jz1);
1421 dx22 = _mm256_sub_pd(ix2,jx2);
1422 dy22 = _mm256_sub_pd(iy2,jy2);
1423 dz22 = _mm256_sub_pd(iz2,jz2);
1424 dx23 = _mm256_sub_pd(ix2,jx3);
1425 dy23 = _mm256_sub_pd(iy2,jy3);
1426 dz23 = _mm256_sub_pd(iz2,jz3);
1427 dx31 = _mm256_sub_pd(ix3,jx1);
1428 dy31 = _mm256_sub_pd(iy3,jy1);
1429 dz31 = _mm256_sub_pd(iz3,jz1);
1430 dx32 = _mm256_sub_pd(ix3,jx2);
1431 dy32 = _mm256_sub_pd(iy3,jy2);
1432 dz32 = _mm256_sub_pd(iz3,jz2);
1433 dx33 = _mm256_sub_pd(ix3,jx3);
1434 dy33 = _mm256_sub_pd(iy3,jy3);
1435 dz33 = _mm256_sub_pd(iz3,jz3);
1437 /* Calculate squared distance and things based on it */
1438 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1439 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1440 rsq13 = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
1441 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1442 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1443 rsq23 = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
1444 rsq31 = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
1445 rsq32 = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
1446 rsq33 = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
1448 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
1449 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
1450 rinv13 = gmx_mm256_invsqrt_pd(rsq13);
1451 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
1452 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
1453 rinv23 = gmx_mm256_invsqrt_pd(rsq23);
1454 rinv31 = gmx_mm256_invsqrt_pd(rsq31);
1455 rinv32 = gmx_mm256_invsqrt_pd(rsq32);
1456 rinv33 = gmx_mm256_invsqrt_pd(rsq33);
1458 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
1459 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
1460 rinvsq13 = _mm256_mul_pd(rinv13,rinv13);
1461 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
1462 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
1463 rinvsq23 = _mm256_mul_pd(rinv23,rinv23);
1464 rinvsq31 = _mm256_mul_pd(rinv31,rinv31);
1465 rinvsq32 = _mm256_mul_pd(rinv32,rinv32);
1466 rinvsq33 = _mm256_mul_pd(rinv33,rinv33);
1468 fjx1 = _mm256_setzero_pd();
1469 fjy1 = _mm256_setzero_pd();
1470 fjz1 = _mm256_setzero_pd();
1471 fjx2 = _mm256_setzero_pd();
1472 fjy2 = _mm256_setzero_pd();
1473 fjz2 = _mm256_setzero_pd();
1474 fjx3 = _mm256_setzero_pd();
1475 fjy3 = _mm256_setzero_pd();
1476 fjz3 = _mm256_setzero_pd();
1478 /**************************
1479 * CALCULATE INTERACTIONS *
1480 **************************/
1482 /* REACTION-FIELD ELECTROSTATICS */
1483 felec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
1487 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1489 /* Calculate temporary vectorial force */
1490 tx = _mm256_mul_pd(fscal,dx11);
1491 ty = _mm256_mul_pd(fscal,dy11);
1492 tz = _mm256_mul_pd(fscal,dz11);
1494 /* Update vectorial force */
1495 fix1 = _mm256_add_pd(fix1,tx);
1496 fiy1 = _mm256_add_pd(fiy1,ty);
1497 fiz1 = _mm256_add_pd(fiz1,tz);
1499 fjx1 = _mm256_add_pd(fjx1,tx);
1500 fjy1 = _mm256_add_pd(fjy1,ty);
1501 fjz1 = _mm256_add_pd(fjz1,tz);
1503 /**************************
1504 * CALCULATE INTERACTIONS *
1505 **************************/
1507 /* REACTION-FIELD ELECTROSTATICS */
1508 felec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
1512 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1514 /* Calculate temporary vectorial force */
1515 tx = _mm256_mul_pd(fscal,dx12);
1516 ty = _mm256_mul_pd(fscal,dy12);
1517 tz = _mm256_mul_pd(fscal,dz12);
1519 /* Update vectorial force */
1520 fix1 = _mm256_add_pd(fix1,tx);
1521 fiy1 = _mm256_add_pd(fiy1,ty);
1522 fiz1 = _mm256_add_pd(fiz1,tz);
1524 fjx2 = _mm256_add_pd(fjx2,tx);
1525 fjy2 = _mm256_add_pd(fjy2,ty);
1526 fjz2 = _mm256_add_pd(fjz2,tz);
1528 /**************************
1529 * CALCULATE INTERACTIONS *
1530 **************************/
1532 /* REACTION-FIELD ELECTROSTATICS */
1533 felec = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_mul_pd(rinv13,rinvsq13),krf2));
1537 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1539 /* Calculate temporary vectorial force */
1540 tx = _mm256_mul_pd(fscal,dx13);
1541 ty = _mm256_mul_pd(fscal,dy13);
1542 tz = _mm256_mul_pd(fscal,dz13);
1544 /* Update vectorial force */
1545 fix1 = _mm256_add_pd(fix1,tx);
1546 fiy1 = _mm256_add_pd(fiy1,ty);
1547 fiz1 = _mm256_add_pd(fiz1,tz);
1549 fjx3 = _mm256_add_pd(fjx3,tx);
1550 fjy3 = _mm256_add_pd(fjy3,ty);
1551 fjz3 = _mm256_add_pd(fjz3,tz);
1553 /**************************
1554 * CALCULATE INTERACTIONS *
1555 **************************/
1557 /* REACTION-FIELD ELECTROSTATICS */
1558 felec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
1562 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1564 /* Calculate temporary vectorial force */
1565 tx = _mm256_mul_pd(fscal,dx21);
1566 ty = _mm256_mul_pd(fscal,dy21);
1567 tz = _mm256_mul_pd(fscal,dz21);
1569 /* Update vectorial force */
1570 fix2 = _mm256_add_pd(fix2,tx);
1571 fiy2 = _mm256_add_pd(fiy2,ty);
1572 fiz2 = _mm256_add_pd(fiz2,tz);
1574 fjx1 = _mm256_add_pd(fjx1,tx);
1575 fjy1 = _mm256_add_pd(fjy1,ty);
1576 fjz1 = _mm256_add_pd(fjz1,tz);
1578 /**************************
1579 * CALCULATE INTERACTIONS *
1580 **************************/
1582 /* REACTION-FIELD ELECTROSTATICS */
1583 felec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
1587 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1589 /* Calculate temporary vectorial force */
1590 tx = _mm256_mul_pd(fscal,dx22);
1591 ty = _mm256_mul_pd(fscal,dy22);
1592 tz = _mm256_mul_pd(fscal,dz22);
1594 /* Update vectorial force */
1595 fix2 = _mm256_add_pd(fix2,tx);
1596 fiy2 = _mm256_add_pd(fiy2,ty);
1597 fiz2 = _mm256_add_pd(fiz2,tz);
1599 fjx2 = _mm256_add_pd(fjx2,tx);
1600 fjy2 = _mm256_add_pd(fjy2,ty);
1601 fjz2 = _mm256_add_pd(fjz2,tz);
1603 /**************************
1604 * CALCULATE INTERACTIONS *
1605 **************************/
1607 /* REACTION-FIELD ELECTROSTATICS */
1608 felec = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_mul_pd(rinv23,rinvsq23),krf2));
1612 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1614 /* Calculate temporary vectorial force */
1615 tx = _mm256_mul_pd(fscal,dx23);
1616 ty = _mm256_mul_pd(fscal,dy23);
1617 tz = _mm256_mul_pd(fscal,dz23);
1619 /* Update vectorial force */
1620 fix2 = _mm256_add_pd(fix2,tx);
1621 fiy2 = _mm256_add_pd(fiy2,ty);
1622 fiz2 = _mm256_add_pd(fiz2,tz);
1624 fjx3 = _mm256_add_pd(fjx3,tx);
1625 fjy3 = _mm256_add_pd(fjy3,ty);
1626 fjz3 = _mm256_add_pd(fjz3,tz);
1628 /**************************
1629 * CALCULATE INTERACTIONS *
1630 **************************/
1632 /* REACTION-FIELD ELECTROSTATICS */
1633 felec = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_mul_pd(rinv31,rinvsq31),krf2));
1637 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1639 /* Calculate temporary vectorial force */
1640 tx = _mm256_mul_pd(fscal,dx31);
1641 ty = _mm256_mul_pd(fscal,dy31);
1642 tz = _mm256_mul_pd(fscal,dz31);
1644 /* Update vectorial force */
1645 fix3 = _mm256_add_pd(fix3,tx);
1646 fiy3 = _mm256_add_pd(fiy3,ty);
1647 fiz3 = _mm256_add_pd(fiz3,tz);
1649 fjx1 = _mm256_add_pd(fjx1,tx);
1650 fjy1 = _mm256_add_pd(fjy1,ty);
1651 fjz1 = _mm256_add_pd(fjz1,tz);
1653 /**************************
1654 * CALCULATE INTERACTIONS *
1655 **************************/
1657 /* REACTION-FIELD ELECTROSTATICS */
1658 felec = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_mul_pd(rinv32,rinvsq32),krf2));
1662 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1664 /* Calculate temporary vectorial force */
1665 tx = _mm256_mul_pd(fscal,dx32);
1666 ty = _mm256_mul_pd(fscal,dy32);
1667 tz = _mm256_mul_pd(fscal,dz32);
1669 /* Update vectorial force */
1670 fix3 = _mm256_add_pd(fix3,tx);
1671 fiy3 = _mm256_add_pd(fiy3,ty);
1672 fiz3 = _mm256_add_pd(fiz3,tz);
1674 fjx2 = _mm256_add_pd(fjx2,tx);
1675 fjy2 = _mm256_add_pd(fjy2,ty);
1676 fjz2 = _mm256_add_pd(fjz2,tz);
1678 /**************************
1679 * CALCULATE INTERACTIONS *
1680 **************************/
1682 /* REACTION-FIELD ELECTROSTATICS */
1683 felec = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_mul_pd(rinv33,rinvsq33),krf2));
1687 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1689 /* Calculate temporary vectorial force */
1690 tx = _mm256_mul_pd(fscal,dx33);
1691 ty = _mm256_mul_pd(fscal,dy33);
1692 tz = _mm256_mul_pd(fscal,dz33);
1694 /* Update vectorial force */
1695 fix3 = _mm256_add_pd(fix3,tx);
1696 fiy3 = _mm256_add_pd(fiy3,ty);
1697 fiz3 = _mm256_add_pd(fiz3,tz);
1699 fjx3 = _mm256_add_pd(fjx3,tx);
1700 fjy3 = _mm256_add_pd(fjy3,ty);
1701 fjz3 = _mm256_add_pd(fjz3,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+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1709 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1711 /* Inner loop uses 243 flops */
1714 /* End of innermost loop */
1716 gmx_mm256_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1717 f+i_coord_offset+DIM,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_W4W4_F,outeriter*18 + inneriter*243);