2 * Note: this file was generated by the Gromacs avx_256_single 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_single.h"
34 #include "kernelutil_x86_avx_256_single.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW4W4_VF_avx_256_single
38 * Electrostatics interaction: Coulomb
39 * VdW interaction: None
40 * Geometry: Water4-Water4
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecCoul_VdwNone_GeomW4W4_VF_avx_256_single
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,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight 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 jnrE,jnrF,jnrG,jnrH;
62 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
63 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
64 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
65 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
66 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
68 real *shiftvec,*fshift,*x,*f;
69 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
71 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
72 real * vdwioffsetptr1;
73 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
74 real * vdwioffsetptr2;
75 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
76 real * vdwioffsetptr3;
77 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
78 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
79 __m256 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
80 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
81 __m256 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
82 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
83 __m256 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
84 __m256 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
85 __m256 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
86 __m256 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
87 __m256 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
88 __m256 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
89 __m256 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
90 __m256 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
91 __m256 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
92 __m256 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
93 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
95 __m256 dummy_mask,cutoff_mask;
96 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
97 __m256 one = _mm256_set1_ps(1.0);
98 __m256 two = _mm256_set1_ps(2.0);
104 jindex = nlist->jindex;
106 shiftidx = nlist->shift;
108 shiftvec = fr->shift_vec[0];
109 fshift = fr->fshift[0];
110 facel = _mm256_set1_ps(fr->epsfac);
111 charge = mdatoms->chargeA;
113 /* Setup water-specific parameters */
114 inr = nlist->iinr[0];
115 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
116 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
117 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
119 jq1 = _mm256_set1_ps(charge[inr+1]);
120 jq2 = _mm256_set1_ps(charge[inr+2]);
121 jq3 = _mm256_set1_ps(charge[inr+3]);
122 qq11 = _mm256_mul_ps(iq1,jq1);
123 qq12 = _mm256_mul_ps(iq1,jq2);
124 qq13 = _mm256_mul_ps(iq1,jq3);
125 qq21 = _mm256_mul_ps(iq2,jq1);
126 qq22 = _mm256_mul_ps(iq2,jq2);
127 qq23 = _mm256_mul_ps(iq2,jq3);
128 qq31 = _mm256_mul_ps(iq3,jq1);
129 qq32 = _mm256_mul_ps(iq3,jq2);
130 qq33 = _mm256_mul_ps(iq3,jq3);
132 /* Avoid stupid compiler warnings */
133 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
146 for(iidx=0;iidx<4*DIM;iidx++)
151 /* Start outer loop over neighborlists */
152 for(iidx=0; iidx<nri; iidx++)
154 /* Load shift vector for this list */
155 i_shift_offset = DIM*shiftidx[iidx];
157 /* Load limits for loop over neighbors */
158 j_index_start = jindex[iidx];
159 j_index_end = jindex[iidx+1];
161 /* Get outer coordinate index */
163 i_coord_offset = DIM*inr;
165 /* Load i particle coords and add shift vector */
166 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
167 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
169 fix1 = _mm256_setzero_ps();
170 fiy1 = _mm256_setzero_ps();
171 fiz1 = _mm256_setzero_ps();
172 fix2 = _mm256_setzero_ps();
173 fiy2 = _mm256_setzero_ps();
174 fiz2 = _mm256_setzero_ps();
175 fix3 = _mm256_setzero_ps();
176 fiy3 = _mm256_setzero_ps();
177 fiz3 = _mm256_setzero_ps();
179 /* Reset potential sums */
180 velecsum = _mm256_setzero_ps();
182 /* Start inner kernel loop */
183 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
186 /* Get j neighbor index, and coordinate index */
195 j_coord_offsetA = DIM*jnrA;
196 j_coord_offsetB = DIM*jnrB;
197 j_coord_offsetC = DIM*jnrC;
198 j_coord_offsetD = DIM*jnrD;
199 j_coord_offsetE = DIM*jnrE;
200 j_coord_offsetF = DIM*jnrF;
201 j_coord_offsetG = DIM*jnrG;
202 j_coord_offsetH = DIM*jnrH;
204 /* load j atom coordinates */
205 gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
206 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
207 x+j_coord_offsetE+DIM,x+j_coord_offsetF+DIM,
208 x+j_coord_offsetG+DIM,x+j_coord_offsetH+DIM,
209 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
211 /* Calculate displacement vector */
212 dx11 = _mm256_sub_ps(ix1,jx1);
213 dy11 = _mm256_sub_ps(iy1,jy1);
214 dz11 = _mm256_sub_ps(iz1,jz1);
215 dx12 = _mm256_sub_ps(ix1,jx2);
216 dy12 = _mm256_sub_ps(iy1,jy2);
217 dz12 = _mm256_sub_ps(iz1,jz2);
218 dx13 = _mm256_sub_ps(ix1,jx3);
219 dy13 = _mm256_sub_ps(iy1,jy3);
220 dz13 = _mm256_sub_ps(iz1,jz3);
221 dx21 = _mm256_sub_ps(ix2,jx1);
222 dy21 = _mm256_sub_ps(iy2,jy1);
223 dz21 = _mm256_sub_ps(iz2,jz1);
224 dx22 = _mm256_sub_ps(ix2,jx2);
225 dy22 = _mm256_sub_ps(iy2,jy2);
226 dz22 = _mm256_sub_ps(iz2,jz2);
227 dx23 = _mm256_sub_ps(ix2,jx3);
228 dy23 = _mm256_sub_ps(iy2,jy3);
229 dz23 = _mm256_sub_ps(iz2,jz3);
230 dx31 = _mm256_sub_ps(ix3,jx1);
231 dy31 = _mm256_sub_ps(iy3,jy1);
232 dz31 = _mm256_sub_ps(iz3,jz1);
233 dx32 = _mm256_sub_ps(ix3,jx2);
234 dy32 = _mm256_sub_ps(iy3,jy2);
235 dz32 = _mm256_sub_ps(iz3,jz2);
236 dx33 = _mm256_sub_ps(ix3,jx3);
237 dy33 = _mm256_sub_ps(iy3,jy3);
238 dz33 = _mm256_sub_ps(iz3,jz3);
240 /* Calculate squared distance and things based on it */
241 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
242 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
243 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
244 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
245 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
246 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
247 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
248 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
249 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
251 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
252 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
253 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
254 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
255 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
256 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
257 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
258 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
259 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
261 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
262 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
263 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
264 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
265 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
266 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
267 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
268 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
269 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
271 fjx1 = _mm256_setzero_ps();
272 fjy1 = _mm256_setzero_ps();
273 fjz1 = _mm256_setzero_ps();
274 fjx2 = _mm256_setzero_ps();
275 fjy2 = _mm256_setzero_ps();
276 fjz2 = _mm256_setzero_ps();
277 fjx3 = _mm256_setzero_ps();
278 fjy3 = _mm256_setzero_ps();
279 fjz3 = _mm256_setzero_ps();
281 /**************************
282 * CALCULATE INTERACTIONS *
283 **************************/
285 /* COULOMB ELECTROSTATICS */
286 velec = _mm256_mul_ps(qq11,rinv11);
287 felec = _mm256_mul_ps(velec,rinvsq11);
289 /* Update potential sum for this i atom from the interaction with this j atom. */
290 velecsum = _mm256_add_ps(velecsum,velec);
294 /* Calculate temporary vectorial force */
295 tx = _mm256_mul_ps(fscal,dx11);
296 ty = _mm256_mul_ps(fscal,dy11);
297 tz = _mm256_mul_ps(fscal,dz11);
299 /* Update vectorial force */
300 fix1 = _mm256_add_ps(fix1,tx);
301 fiy1 = _mm256_add_ps(fiy1,ty);
302 fiz1 = _mm256_add_ps(fiz1,tz);
304 fjx1 = _mm256_add_ps(fjx1,tx);
305 fjy1 = _mm256_add_ps(fjy1,ty);
306 fjz1 = _mm256_add_ps(fjz1,tz);
308 /**************************
309 * CALCULATE INTERACTIONS *
310 **************************/
312 /* COULOMB ELECTROSTATICS */
313 velec = _mm256_mul_ps(qq12,rinv12);
314 felec = _mm256_mul_ps(velec,rinvsq12);
316 /* Update potential sum for this i atom from the interaction with this j atom. */
317 velecsum = _mm256_add_ps(velecsum,velec);
321 /* Calculate temporary vectorial force */
322 tx = _mm256_mul_ps(fscal,dx12);
323 ty = _mm256_mul_ps(fscal,dy12);
324 tz = _mm256_mul_ps(fscal,dz12);
326 /* Update vectorial force */
327 fix1 = _mm256_add_ps(fix1,tx);
328 fiy1 = _mm256_add_ps(fiy1,ty);
329 fiz1 = _mm256_add_ps(fiz1,tz);
331 fjx2 = _mm256_add_ps(fjx2,tx);
332 fjy2 = _mm256_add_ps(fjy2,ty);
333 fjz2 = _mm256_add_ps(fjz2,tz);
335 /**************************
336 * CALCULATE INTERACTIONS *
337 **************************/
339 /* COULOMB ELECTROSTATICS */
340 velec = _mm256_mul_ps(qq13,rinv13);
341 felec = _mm256_mul_ps(velec,rinvsq13);
343 /* Update potential sum for this i atom from the interaction with this j atom. */
344 velecsum = _mm256_add_ps(velecsum,velec);
348 /* Calculate temporary vectorial force */
349 tx = _mm256_mul_ps(fscal,dx13);
350 ty = _mm256_mul_ps(fscal,dy13);
351 tz = _mm256_mul_ps(fscal,dz13);
353 /* Update vectorial force */
354 fix1 = _mm256_add_ps(fix1,tx);
355 fiy1 = _mm256_add_ps(fiy1,ty);
356 fiz1 = _mm256_add_ps(fiz1,tz);
358 fjx3 = _mm256_add_ps(fjx3,tx);
359 fjy3 = _mm256_add_ps(fjy3,ty);
360 fjz3 = _mm256_add_ps(fjz3,tz);
362 /**************************
363 * CALCULATE INTERACTIONS *
364 **************************/
366 /* COULOMB ELECTROSTATICS */
367 velec = _mm256_mul_ps(qq21,rinv21);
368 felec = _mm256_mul_ps(velec,rinvsq21);
370 /* Update potential sum for this i atom from the interaction with this j atom. */
371 velecsum = _mm256_add_ps(velecsum,velec);
375 /* Calculate temporary vectorial force */
376 tx = _mm256_mul_ps(fscal,dx21);
377 ty = _mm256_mul_ps(fscal,dy21);
378 tz = _mm256_mul_ps(fscal,dz21);
380 /* Update vectorial force */
381 fix2 = _mm256_add_ps(fix2,tx);
382 fiy2 = _mm256_add_ps(fiy2,ty);
383 fiz2 = _mm256_add_ps(fiz2,tz);
385 fjx1 = _mm256_add_ps(fjx1,tx);
386 fjy1 = _mm256_add_ps(fjy1,ty);
387 fjz1 = _mm256_add_ps(fjz1,tz);
389 /**************************
390 * CALCULATE INTERACTIONS *
391 **************************/
393 /* COULOMB ELECTROSTATICS */
394 velec = _mm256_mul_ps(qq22,rinv22);
395 felec = _mm256_mul_ps(velec,rinvsq22);
397 /* Update potential sum for this i atom from the interaction with this j atom. */
398 velecsum = _mm256_add_ps(velecsum,velec);
402 /* Calculate temporary vectorial force */
403 tx = _mm256_mul_ps(fscal,dx22);
404 ty = _mm256_mul_ps(fscal,dy22);
405 tz = _mm256_mul_ps(fscal,dz22);
407 /* Update vectorial force */
408 fix2 = _mm256_add_ps(fix2,tx);
409 fiy2 = _mm256_add_ps(fiy2,ty);
410 fiz2 = _mm256_add_ps(fiz2,tz);
412 fjx2 = _mm256_add_ps(fjx2,tx);
413 fjy2 = _mm256_add_ps(fjy2,ty);
414 fjz2 = _mm256_add_ps(fjz2,tz);
416 /**************************
417 * CALCULATE INTERACTIONS *
418 **************************/
420 /* COULOMB ELECTROSTATICS */
421 velec = _mm256_mul_ps(qq23,rinv23);
422 felec = _mm256_mul_ps(velec,rinvsq23);
424 /* Update potential sum for this i atom from the interaction with this j atom. */
425 velecsum = _mm256_add_ps(velecsum,velec);
429 /* Calculate temporary vectorial force */
430 tx = _mm256_mul_ps(fscal,dx23);
431 ty = _mm256_mul_ps(fscal,dy23);
432 tz = _mm256_mul_ps(fscal,dz23);
434 /* Update vectorial force */
435 fix2 = _mm256_add_ps(fix2,tx);
436 fiy2 = _mm256_add_ps(fiy2,ty);
437 fiz2 = _mm256_add_ps(fiz2,tz);
439 fjx3 = _mm256_add_ps(fjx3,tx);
440 fjy3 = _mm256_add_ps(fjy3,ty);
441 fjz3 = _mm256_add_ps(fjz3,tz);
443 /**************************
444 * CALCULATE INTERACTIONS *
445 **************************/
447 /* COULOMB ELECTROSTATICS */
448 velec = _mm256_mul_ps(qq31,rinv31);
449 felec = _mm256_mul_ps(velec,rinvsq31);
451 /* Update potential sum for this i atom from the interaction with this j atom. */
452 velecsum = _mm256_add_ps(velecsum,velec);
456 /* Calculate temporary vectorial force */
457 tx = _mm256_mul_ps(fscal,dx31);
458 ty = _mm256_mul_ps(fscal,dy31);
459 tz = _mm256_mul_ps(fscal,dz31);
461 /* Update vectorial force */
462 fix3 = _mm256_add_ps(fix3,tx);
463 fiy3 = _mm256_add_ps(fiy3,ty);
464 fiz3 = _mm256_add_ps(fiz3,tz);
466 fjx1 = _mm256_add_ps(fjx1,tx);
467 fjy1 = _mm256_add_ps(fjy1,ty);
468 fjz1 = _mm256_add_ps(fjz1,tz);
470 /**************************
471 * CALCULATE INTERACTIONS *
472 **************************/
474 /* COULOMB ELECTROSTATICS */
475 velec = _mm256_mul_ps(qq32,rinv32);
476 felec = _mm256_mul_ps(velec,rinvsq32);
478 /* Update potential sum for this i atom from the interaction with this j atom. */
479 velecsum = _mm256_add_ps(velecsum,velec);
483 /* Calculate temporary vectorial force */
484 tx = _mm256_mul_ps(fscal,dx32);
485 ty = _mm256_mul_ps(fscal,dy32);
486 tz = _mm256_mul_ps(fscal,dz32);
488 /* Update vectorial force */
489 fix3 = _mm256_add_ps(fix3,tx);
490 fiy3 = _mm256_add_ps(fiy3,ty);
491 fiz3 = _mm256_add_ps(fiz3,tz);
493 fjx2 = _mm256_add_ps(fjx2,tx);
494 fjy2 = _mm256_add_ps(fjy2,ty);
495 fjz2 = _mm256_add_ps(fjz2,tz);
497 /**************************
498 * CALCULATE INTERACTIONS *
499 **************************/
501 /* COULOMB ELECTROSTATICS */
502 velec = _mm256_mul_ps(qq33,rinv33);
503 felec = _mm256_mul_ps(velec,rinvsq33);
505 /* Update potential sum for this i atom from the interaction with this j atom. */
506 velecsum = _mm256_add_ps(velecsum,velec);
510 /* Calculate temporary vectorial force */
511 tx = _mm256_mul_ps(fscal,dx33);
512 ty = _mm256_mul_ps(fscal,dy33);
513 tz = _mm256_mul_ps(fscal,dz33);
515 /* Update vectorial force */
516 fix3 = _mm256_add_ps(fix3,tx);
517 fiy3 = _mm256_add_ps(fiy3,ty);
518 fiz3 = _mm256_add_ps(fiz3,tz);
520 fjx3 = _mm256_add_ps(fjx3,tx);
521 fjy3 = _mm256_add_ps(fjy3,ty);
522 fjz3 = _mm256_add_ps(fjz3,tz);
524 fjptrA = f+j_coord_offsetA;
525 fjptrB = f+j_coord_offsetB;
526 fjptrC = f+j_coord_offsetC;
527 fjptrD = f+j_coord_offsetD;
528 fjptrE = f+j_coord_offsetE;
529 fjptrF = f+j_coord_offsetF;
530 fjptrG = f+j_coord_offsetG;
531 fjptrH = f+j_coord_offsetH;
533 gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
534 fjptrE+DIM,fjptrF+DIM,fjptrG+DIM,fjptrH+DIM,
535 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
537 /* Inner loop uses 243 flops */
543 /* Get j neighbor index, and coordinate index */
544 jnrlistA = jjnr[jidx];
545 jnrlistB = jjnr[jidx+1];
546 jnrlistC = jjnr[jidx+2];
547 jnrlistD = jjnr[jidx+3];
548 jnrlistE = jjnr[jidx+4];
549 jnrlistF = jjnr[jidx+5];
550 jnrlistG = jjnr[jidx+6];
551 jnrlistH = jjnr[jidx+7];
552 /* Sign of each element will be negative for non-real atoms.
553 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
554 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
556 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
557 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
559 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
560 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
561 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
562 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
563 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
564 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
565 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
566 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
567 j_coord_offsetA = DIM*jnrA;
568 j_coord_offsetB = DIM*jnrB;
569 j_coord_offsetC = DIM*jnrC;
570 j_coord_offsetD = DIM*jnrD;
571 j_coord_offsetE = DIM*jnrE;
572 j_coord_offsetF = DIM*jnrF;
573 j_coord_offsetG = DIM*jnrG;
574 j_coord_offsetH = DIM*jnrH;
576 /* load j atom coordinates */
577 gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
578 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
579 x+j_coord_offsetE+DIM,x+j_coord_offsetF+DIM,
580 x+j_coord_offsetG+DIM,x+j_coord_offsetH+DIM,
581 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
583 /* Calculate displacement vector */
584 dx11 = _mm256_sub_ps(ix1,jx1);
585 dy11 = _mm256_sub_ps(iy1,jy1);
586 dz11 = _mm256_sub_ps(iz1,jz1);
587 dx12 = _mm256_sub_ps(ix1,jx2);
588 dy12 = _mm256_sub_ps(iy1,jy2);
589 dz12 = _mm256_sub_ps(iz1,jz2);
590 dx13 = _mm256_sub_ps(ix1,jx3);
591 dy13 = _mm256_sub_ps(iy1,jy3);
592 dz13 = _mm256_sub_ps(iz1,jz3);
593 dx21 = _mm256_sub_ps(ix2,jx1);
594 dy21 = _mm256_sub_ps(iy2,jy1);
595 dz21 = _mm256_sub_ps(iz2,jz1);
596 dx22 = _mm256_sub_ps(ix2,jx2);
597 dy22 = _mm256_sub_ps(iy2,jy2);
598 dz22 = _mm256_sub_ps(iz2,jz2);
599 dx23 = _mm256_sub_ps(ix2,jx3);
600 dy23 = _mm256_sub_ps(iy2,jy3);
601 dz23 = _mm256_sub_ps(iz2,jz3);
602 dx31 = _mm256_sub_ps(ix3,jx1);
603 dy31 = _mm256_sub_ps(iy3,jy1);
604 dz31 = _mm256_sub_ps(iz3,jz1);
605 dx32 = _mm256_sub_ps(ix3,jx2);
606 dy32 = _mm256_sub_ps(iy3,jy2);
607 dz32 = _mm256_sub_ps(iz3,jz2);
608 dx33 = _mm256_sub_ps(ix3,jx3);
609 dy33 = _mm256_sub_ps(iy3,jy3);
610 dz33 = _mm256_sub_ps(iz3,jz3);
612 /* Calculate squared distance and things based on it */
613 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
614 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
615 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
616 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
617 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
618 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
619 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
620 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
621 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
623 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
624 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
625 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
626 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
627 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
628 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
629 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
630 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
631 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
633 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
634 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
635 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
636 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
637 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
638 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
639 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
640 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
641 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
643 fjx1 = _mm256_setzero_ps();
644 fjy1 = _mm256_setzero_ps();
645 fjz1 = _mm256_setzero_ps();
646 fjx2 = _mm256_setzero_ps();
647 fjy2 = _mm256_setzero_ps();
648 fjz2 = _mm256_setzero_ps();
649 fjx3 = _mm256_setzero_ps();
650 fjy3 = _mm256_setzero_ps();
651 fjz3 = _mm256_setzero_ps();
653 /**************************
654 * CALCULATE INTERACTIONS *
655 **************************/
657 /* COULOMB ELECTROSTATICS */
658 velec = _mm256_mul_ps(qq11,rinv11);
659 felec = _mm256_mul_ps(velec,rinvsq11);
661 /* Update potential sum for this i atom from the interaction with this j atom. */
662 velec = _mm256_andnot_ps(dummy_mask,velec);
663 velecsum = _mm256_add_ps(velecsum,velec);
667 fscal = _mm256_andnot_ps(dummy_mask,fscal);
669 /* Calculate temporary vectorial force */
670 tx = _mm256_mul_ps(fscal,dx11);
671 ty = _mm256_mul_ps(fscal,dy11);
672 tz = _mm256_mul_ps(fscal,dz11);
674 /* Update vectorial force */
675 fix1 = _mm256_add_ps(fix1,tx);
676 fiy1 = _mm256_add_ps(fiy1,ty);
677 fiz1 = _mm256_add_ps(fiz1,tz);
679 fjx1 = _mm256_add_ps(fjx1,tx);
680 fjy1 = _mm256_add_ps(fjy1,ty);
681 fjz1 = _mm256_add_ps(fjz1,tz);
683 /**************************
684 * CALCULATE INTERACTIONS *
685 **************************/
687 /* COULOMB ELECTROSTATICS */
688 velec = _mm256_mul_ps(qq12,rinv12);
689 felec = _mm256_mul_ps(velec,rinvsq12);
691 /* Update potential sum for this i atom from the interaction with this j atom. */
692 velec = _mm256_andnot_ps(dummy_mask,velec);
693 velecsum = _mm256_add_ps(velecsum,velec);
697 fscal = _mm256_andnot_ps(dummy_mask,fscal);
699 /* Calculate temporary vectorial force */
700 tx = _mm256_mul_ps(fscal,dx12);
701 ty = _mm256_mul_ps(fscal,dy12);
702 tz = _mm256_mul_ps(fscal,dz12);
704 /* Update vectorial force */
705 fix1 = _mm256_add_ps(fix1,tx);
706 fiy1 = _mm256_add_ps(fiy1,ty);
707 fiz1 = _mm256_add_ps(fiz1,tz);
709 fjx2 = _mm256_add_ps(fjx2,tx);
710 fjy2 = _mm256_add_ps(fjy2,ty);
711 fjz2 = _mm256_add_ps(fjz2,tz);
713 /**************************
714 * CALCULATE INTERACTIONS *
715 **************************/
717 /* COULOMB ELECTROSTATICS */
718 velec = _mm256_mul_ps(qq13,rinv13);
719 felec = _mm256_mul_ps(velec,rinvsq13);
721 /* Update potential sum for this i atom from the interaction with this j atom. */
722 velec = _mm256_andnot_ps(dummy_mask,velec);
723 velecsum = _mm256_add_ps(velecsum,velec);
727 fscal = _mm256_andnot_ps(dummy_mask,fscal);
729 /* Calculate temporary vectorial force */
730 tx = _mm256_mul_ps(fscal,dx13);
731 ty = _mm256_mul_ps(fscal,dy13);
732 tz = _mm256_mul_ps(fscal,dz13);
734 /* Update vectorial force */
735 fix1 = _mm256_add_ps(fix1,tx);
736 fiy1 = _mm256_add_ps(fiy1,ty);
737 fiz1 = _mm256_add_ps(fiz1,tz);
739 fjx3 = _mm256_add_ps(fjx3,tx);
740 fjy3 = _mm256_add_ps(fjy3,ty);
741 fjz3 = _mm256_add_ps(fjz3,tz);
743 /**************************
744 * CALCULATE INTERACTIONS *
745 **************************/
747 /* COULOMB ELECTROSTATICS */
748 velec = _mm256_mul_ps(qq21,rinv21);
749 felec = _mm256_mul_ps(velec,rinvsq21);
751 /* Update potential sum for this i atom from the interaction with this j atom. */
752 velec = _mm256_andnot_ps(dummy_mask,velec);
753 velecsum = _mm256_add_ps(velecsum,velec);
757 fscal = _mm256_andnot_ps(dummy_mask,fscal);
759 /* Calculate temporary vectorial force */
760 tx = _mm256_mul_ps(fscal,dx21);
761 ty = _mm256_mul_ps(fscal,dy21);
762 tz = _mm256_mul_ps(fscal,dz21);
764 /* Update vectorial force */
765 fix2 = _mm256_add_ps(fix2,tx);
766 fiy2 = _mm256_add_ps(fiy2,ty);
767 fiz2 = _mm256_add_ps(fiz2,tz);
769 fjx1 = _mm256_add_ps(fjx1,tx);
770 fjy1 = _mm256_add_ps(fjy1,ty);
771 fjz1 = _mm256_add_ps(fjz1,tz);
773 /**************************
774 * CALCULATE INTERACTIONS *
775 **************************/
777 /* COULOMB ELECTROSTATICS */
778 velec = _mm256_mul_ps(qq22,rinv22);
779 felec = _mm256_mul_ps(velec,rinvsq22);
781 /* Update potential sum for this i atom from the interaction with this j atom. */
782 velec = _mm256_andnot_ps(dummy_mask,velec);
783 velecsum = _mm256_add_ps(velecsum,velec);
787 fscal = _mm256_andnot_ps(dummy_mask,fscal);
789 /* Calculate temporary vectorial force */
790 tx = _mm256_mul_ps(fscal,dx22);
791 ty = _mm256_mul_ps(fscal,dy22);
792 tz = _mm256_mul_ps(fscal,dz22);
794 /* Update vectorial force */
795 fix2 = _mm256_add_ps(fix2,tx);
796 fiy2 = _mm256_add_ps(fiy2,ty);
797 fiz2 = _mm256_add_ps(fiz2,tz);
799 fjx2 = _mm256_add_ps(fjx2,tx);
800 fjy2 = _mm256_add_ps(fjy2,ty);
801 fjz2 = _mm256_add_ps(fjz2,tz);
803 /**************************
804 * CALCULATE INTERACTIONS *
805 **************************/
807 /* COULOMB ELECTROSTATICS */
808 velec = _mm256_mul_ps(qq23,rinv23);
809 felec = _mm256_mul_ps(velec,rinvsq23);
811 /* Update potential sum for this i atom from the interaction with this j atom. */
812 velec = _mm256_andnot_ps(dummy_mask,velec);
813 velecsum = _mm256_add_ps(velecsum,velec);
817 fscal = _mm256_andnot_ps(dummy_mask,fscal);
819 /* Calculate temporary vectorial force */
820 tx = _mm256_mul_ps(fscal,dx23);
821 ty = _mm256_mul_ps(fscal,dy23);
822 tz = _mm256_mul_ps(fscal,dz23);
824 /* Update vectorial force */
825 fix2 = _mm256_add_ps(fix2,tx);
826 fiy2 = _mm256_add_ps(fiy2,ty);
827 fiz2 = _mm256_add_ps(fiz2,tz);
829 fjx3 = _mm256_add_ps(fjx3,tx);
830 fjy3 = _mm256_add_ps(fjy3,ty);
831 fjz3 = _mm256_add_ps(fjz3,tz);
833 /**************************
834 * CALCULATE INTERACTIONS *
835 **************************/
837 /* COULOMB ELECTROSTATICS */
838 velec = _mm256_mul_ps(qq31,rinv31);
839 felec = _mm256_mul_ps(velec,rinvsq31);
841 /* Update potential sum for this i atom from the interaction with this j atom. */
842 velec = _mm256_andnot_ps(dummy_mask,velec);
843 velecsum = _mm256_add_ps(velecsum,velec);
847 fscal = _mm256_andnot_ps(dummy_mask,fscal);
849 /* Calculate temporary vectorial force */
850 tx = _mm256_mul_ps(fscal,dx31);
851 ty = _mm256_mul_ps(fscal,dy31);
852 tz = _mm256_mul_ps(fscal,dz31);
854 /* Update vectorial force */
855 fix3 = _mm256_add_ps(fix3,tx);
856 fiy3 = _mm256_add_ps(fiy3,ty);
857 fiz3 = _mm256_add_ps(fiz3,tz);
859 fjx1 = _mm256_add_ps(fjx1,tx);
860 fjy1 = _mm256_add_ps(fjy1,ty);
861 fjz1 = _mm256_add_ps(fjz1,tz);
863 /**************************
864 * CALCULATE INTERACTIONS *
865 **************************/
867 /* COULOMB ELECTROSTATICS */
868 velec = _mm256_mul_ps(qq32,rinv32);
869 felec = _mm256_mul_ps(velec,rinvsq32);
871 /* Update potential sum for this i atom from the interaction with this j atom. */
872 velec = _mm256_andnot_ps(dummy_mask,velec);
873 velecsum = _mm256_add_ps(velecsum,velec);
877 fscal = _mm256_andnot_ps(dummy_mask,fscal);
879 /* Calculate temporary vectorial force */
880 tx = _mm256_mul_ps(fscal,dx32);
881 ty = _mm256_mul_ps(fscal,dy32);
882 tz = _mm256_mul_ps(fscal,dz32);
884 /* Update vectorial force */
885 fix3 = _mm256_add_ps(fix3,tx);
886 fiy3 = _mm256_add_ps(fiy3,ty);
887 fiz3 = _mm256_add_ps(fiz3,tz);
889 fjx2 = _mm256_add_ps(fjx2,tx);
890 fjy2 = _mm256_add_ps(fjy2,ty);
891 fjz2 = _mm256_add_ps(fjz2,tz);
893 /**************************
894 * CALCULATE INTERACTIONS *
895 **************************/
897 /* COULOMB ELECTROSTATICS */
898 velec = _mm256_mul_ps(qq33,rinv33);
899 felec = _mm256_mul_ps(velec,rinvsq33);
901 /* Update potential sum for this i atom from the interaction with this j atom. */
902 velec = _mm256_andnot_ps(dummy_mask,velec);
903 velecsum = _mm256_add_ps(velecsum,velec);
907 fscal = _mm256_andnot_ps(dummy_mask,fscal);
909 /* Calculate temporary vectorial force */
910 tx = _mm256_mul_ps(fscal,dx33);
911 ty = _mm256_mul_ps(fscal,dy33);
912 tz = _mm256_mul_ps(fscal,dz33);
914 /* Update vectorial force */
915 fix3 = _mm256_add_ps(fix3,tx);
916 fiy3 = _mm256_add_ps(fiy3,ty);
917 fiz3 = _mm256_add_ps(fiz3,tz);
919 fjx3 = _mm256_add_ps(fjx3,tx);
920 fjy3 = _mm256_add_ps(fjy3,ty);
921 fjz3 = _mm256_add_ps(fjz3,tz);
923 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
924 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
925 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
926 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
927 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
928 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
929 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
930 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
932 gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
933 fjptrE+DIM,fjptrF+DIM,fjptrG+DIM,fjptrH+DIM,
934 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
936 /* Inner loop uses 243 flops */
939 /* End of innermost loop */
941 gmx_mm256_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
942 f+i_coord_offset+DIM,fshift+i_shift_offset);
945 /* Update potential energies */
946 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
948 /* Increment number of inner iterations */
949 inneriter += j_index_end - j_index_start;
951 /* Outer loop uses 19 flops */
954 /* Increment number of outer iterations */
957 /* Update outer/inner flops */
959 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*243);
962 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW4W4_F_avx_256_single
963 * Electrostatics interaction: Coulomb
964 * VdW interaction: None
965 * Geometry: Water4-Water4
966 * Calculate force/pot: Force
969 nb_kernel_ElecCoul_VdwNone_GeomW4W4_F_avx_256_single
970 (t_nblist * gmx_restrict nlist,
971 rvec * gmx_restrict xx,
972 rvec * gmx_restrict ff,
973 t_forcerec * gmx_restrict fr,
974 t_mdatoms * gmx_restrict mdatoms,
975 nb_kernel_data_t * gmx_restrict kernel_data,
976 t_nrnb * gmx_restrict nrnb)
978 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
979 * just 0 for non-waters.
980 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
981 * jnr indices corresponding to data put in the four positions in the SIMD register.
983 int i_shift_offset,i_coord_offset,outeriter,inneriter;
984 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
985 int jnrA,jnrB,jnrC,jnrD;
986 int jnrE,jnrF,jnrG,jnrH;
987 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
988 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
989 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
990 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
991 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
993 real *shiftvec,*fshift,*x,*f;
994 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
996 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
997 real * vdwioffsetptr1;
998 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
999 real * vdwioffsetptr2;
1000 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1001 real * vdwioffsetptr3;
1002 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1003 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
1004 __m256 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1005 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
1006 __m256 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1007 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
1008 __m256 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1009 __m256 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1010 __m256 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1011 __m256 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1012 __m256 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1013 __m256 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1014 __m256 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1015 __m256 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1016 __m256 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1017 __m256 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1018 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
1020 __m256 dummy_mask,cutoff_mask;
1021 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
1022 __m256 one = _mm256_set1_ps(1.0);
1023 __m256 two = _mm256_set1_ps(2.0);
1029 jindex = nlist->jindex;
1031 shiftidx = nlist->shift;
1033 shiftvec = fr->shift_vec[0];
1034 fshift = fr->fshift[0];
1035 facel = _mm256_set1_ps(fr->epsfac);
1036 charge = mdatoms->chargeA;
1038 /* Setup water-specific parameters */
1039 inr = nlist->iinr[0];
1040 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
1041 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
1042 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
1044 jq1 = _mm256_set1_ps(charge[inr+1]);
1045 jq2 = _mm256_set1_ps(charge[inr+2]);
1046 jq3 = _mm256_set1_ps(charge[inr+3]);
1047 qq11 = _mm256_mul_ps(iq1,jq1);
1048 qq12 = _mm256_mul_ps(iq1,jq2);
1049 qq13 = _mm256_mul_ps(iq1,jq3);
1050 qq21 = _mm256_mul_ps(iq2,jq1);
1051 qq22 = _mm256_mul_ps(iq2,jq2);
1052 qq23 = _mm256_mul_ps(iq2,jq3);
1053 qq31 = _mm256_mul_ps(iq3,jq1);
1054 qq32 = _mm256_mul_ps(iq3,jq2);
1055 qq33 = _mm256_mul_ps(iq3,jq3);
1057 /* Avoid stupid compiler warnings */
1058 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
1059 j_coord_offsetA = 0;
1060 j_coord_offsetB = 0;
1061 j_coord_offsetC = 0;
1062 j_coord_offsetD = 0;
1063 j_coord_offsetE = 0;
1064 j_coord_offsetF = 0;
1065 j_coord_offsetG = 0;
1066 j_coord_offsetH = 0;
1071 for(iidx=0;iidx<4*DIM;iidx++)
1073 scratch[iidx] = 0.0;
1076 /* Start outer loop over neighborlists */
1077 for(iidx=0; iidx<nri; iidx++)
1079 /* Load shift vector for this list */
1080 i_shift_offset = DIM*shiftidx[iidx];
1082 /* Load limits for loop over neighbors */
1083 j_index_start = jindex[iidx];
1084 j_index_end = jindex[iidx+1];
1086 /* Get outer coordinate index */
1088 i_coord_offset = DIM*inr;
1090 /* Load i particle coords and add shift vector */
1091 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
1092 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1094 fix1 = _mm256_setzero_ps();
1095 fiy1 = _mm256_setzero_ps();
1096 fiz1 = _mm256_setzero_ps();
1097 fix2 = _mm256_setzero_ps();
1098 fiy2 = _mm256_setzero_ps();
1099 fiz2 = _mm256_setzero_ps();
1100 fix3 = _mm256_setzero_ps();
1101 fiy3 = _mm256_setzero_ps();
1102 fiz3 = _mm256_setzero_ps();
1104 /* Start inner kernel loop */
1105 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
1108 /* Get j neighbor index, and coordinate index */
1110 jnrB = jjnr[jidx+1];
1111 jnrC = jjnr[jidx+2];
1112 jnrD = jjnr[jidx+3];
1113 jnrE = jjnr[jidx+4];
1114 jnrF = jjnr[jidx+5];
1115 jnrG = jjnr[jidx+6];
1116 jnrH = jjnr[jidx+7];
1117 j_coord_offsetA = DIM*jnrA;
1118 j_coord_offsetB = DIM*jnrB;
1119 j_coord_offsetC = DIM*jnrC;
1120 j_coord_offsetD = DIM*jnrD;
1121 j_coord_offsetE = DIM*jnrE;
1122 j_coord_offsetF = DIM*jnrF;
1123 j_coord_offsetG = DIM*jnrG;
1124 j_coord_offsetH = DIM*jnrH;
1126 /* load j atom coordinates */
1127 gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1128 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1129 x+j_coord_offsetE+DIM,x+j_coord_offsetF+DIM,
1130 x+j_coord_offsetG+DIM,x+j_coord_offsetH+DIM,
1131 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1133 /* Calculate displacement vector */
1134 dx11 = _mm256_sub_ps(ix1,jx1);
1135 dy11 = _mm256_sub_ps(iy1,jy1);
1136 dz11 = _mm256_sub_ps(iz1,jz1);
1137 dx12 = _mm256_sub_ps(ix1,jx2);
1138 dy12 = _mm256_sub_ps(iy1,jy2);
1139 dz12 = _mm256_sub_ps(iz1,jz2);
1140 dx13 = _mm256_sub_ps(ix1,jx3);
1141 dy13 = _mm256_sub_ps(iy1,jy3);
1142 dz13 = _mm256_sub_ps(iz1,jz3);
1143 dx21 = _mm256_sub_ps(ix2,jx1);
1144 dy21 = _mm256_sub_ps(iy2,jy1);
1145 dz21 = _mm256_sub_ps(iz2,jz1);
1146 dx22 = _mm256_sub_ps(ix2,jx2);
1147 dy22 = _mm256_sub_ps(iy2,jy2);
1148 dz22 = _mm256_sub_ps(iz2,jz2);
1149 dx23 = _mm256_sub_ps(ix2,jx3);
1150 dy23 = _mm256_sub_ps(iy2,jy3);
1151 dz23 = _mm256_sub_ps(iz2,jz3);
1152 dx31 = _mm256_sub_ps(ix3,jx1);
1153 dy31 = _mm256_sub_ps(iy3,jy1);
1154 dz31 = _mm256_sub_ps(iz3,jz1);
1155 dx32 = _mm256_sub_ps(ix3,jx2);
1156 dy32 = _mm256_sub_ps(iy3,jy2);
1157 dz32 = _mm256_sub_ps(iz3,jz2);
1158 dx33 = _mm256_sub_ps(ix3,jx3);
1159 dy33 = _mm256_sub_ps(iy3,jy3);
1160 dz33 = _mm256_sub_ps(iz3,jz3);
1162 /* Calculate squared distance and things based on it */
1163 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1164 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1165 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
1166 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1167 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1168 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
1169 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
1170 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
1171 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
1173 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
1174 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
1175 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
1176 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
1177 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
1178 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
1179 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
1180 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
1181 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
1183 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
1184 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
1185 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
1186 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
1187 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
1188 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
1189 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
1190 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
1191 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
1193 fjx1 = _mm256_setzero_ps();
1194 fjy1 = _mm256_setzero_ps();
1195 fjz1 = _mm256_setzero_ps();
1196 fjx2 = _mm256_setzero_ps();
1197 fjy2 = _mm256_setzero_ps();
1198 fjz2 = _mm256_setzero_ps();
1199 fjx3 = _mm256_setzero_ps();
1200 fjy3 = _mm256_setzero_ps();
1201 fjz3 = _mm256_setzero_ps();
1203 /**************************
1204 * CALCULATE INTERACTIONS *
1205 **************************/
1207 /* COULOMB ELECTROSTATICS */
1208 velec = _mm256_mul_ps(qq11,rinv11);
1209 felec = _mm256_mul_ps(velec,rinvsq11);
1213 /* Calculate temporary vectorial force */
1214 tx = _mm256_mul_ps(fscal,dx11);
1215 ty = _mm256_mul_ps(fscal,dy11);
1216 tz = _mm256_mul_ps(fscal,dz11);
1218 /* Update vectorial force */
1219 fix1 = _mm256_add_ps(fix1,tx);
1220 fiy1 = _mm256_add_ps(fiy1,ty);
1221 fiz1 = _mm256_add_ps(fiz1,tz);
1223 fjx1 = _mm256_add_ps(fjx1,tx);
1224 fjy1 = _mm256_add_ps(fjy1,ty);
1225 fjz1 = _mm256_add_ps(fjz1,tz);
1227 /**************************
1228 * CALCULATE INTERACTIONS *
1229 **************************/
1231 /* COULOMB ELECTROSTATICS */
1232 velec = _mm256_mul_ps(qq12,rinv12);
1233 felec = _mm256_mul_ps(velec,rinvsq12);
1237 /* Calculate temporary vectorial force */
1238 tx = _mm256_mul_ps(fscal,dx12);
1239 ty = _mm256_mul_ps(fscal,dy12);
1240 tz = _mm256_mul_ps(fscal,dz12);
1242 /* Update vectorial force */
1243 fix1 = _mm256_add_ps(fix1,tx);
1244 fiy1 = _mm256_add_ps(fiy1,ty);
1245 fiz1 = _mm256_add_ps(fiz1,tz);
1247 fjx2 = _mm256_add_ps(fjx2,tx);
1248 fjy2 = _mm256_add_ps(fjy2,ty);
1249 fjz2 = _mm256_add_ps(fjz2,tz);
1251 /**************************
1252 * CALCULATE INTERACTIONS *
1253 **************************/
1255 /* COULOMB ELECTROSTATICS */
1256 velec = _mm256_mul_ps(qq13,rinv13);
1257 felec = _mm256_mul_ps(velec,rinvsq13);
1261 /* Calculate temporary vectorial force */
1262 tx = _mm256_mul_ps(fscal,dx13);
1263 ty = _mm256_mul_ps(fscal,dy13);
1264 tz = _mm256_mul_ps(fscal,dz13);
1266 /* Update vectorial force */
1267 fix1 = _mm256_add_ps(fix1,tx);
1268 fiy1 = _mm256_add_ps(fiy1,ty);
1269 fiz1 = _mm256_add_ps(fiz1,tz);
1271 fjx3 = _mm256_add_ps(fjx3,tx);
1272 fjy3 = _mm256_add_ps(fjy3,ty);
1273 fjz3 = _mm256_add_ps(fjz3,tz);
1275 /**************************
1276 * CALCULATE INTERACTIONS *
1277 **************************/
1279 /* COULOMB ELECTROSTATICS */
1280 velec = _mm256_mul_ps(qq21,rinv21);
1281 felec = _mm256_mul_ps(velec,rinvsq21);
1285 /* Calculate temporary vectorial force */
1286 tx = _mm256_mul_ps(fscal,dx21);
1287 ty = _mm256_mul_ps(fscal,dy21);
1288 tz = _mm256_mul_ps(fscal,dz21);
1290 /* Update vectorial force */
1291 fix2 = _mm256_add_ps(fix2,tx);
1292 fiy2 = _mm256_add_ps(fiy2,ty);
1293 fiz2 = _mm256_add_ps(fiz2,tz);
1295 fjx1 = _mm256_add_ps(fjx1,tx);
1296 fjy1 = _mm256_add_ps(fjy1,ty);
1297 fjz1 = _mm256_add_ps(fjz1,tz);
1299 /**************************
1300 * CALCULATE INTERACTIONS *
1301 **************************/
1303 /* COULOMB ELECTROSTATICS */
1304 velec = _mm256_mul_ps(qq22,rinv22);
1305 felec = _mm256_mul_ps(velec,rinvsq22);
1309 /* Calculate temporary vectorial force */
1310 tx = _mm256_mul_ps(fscal,dx22);
1311 ty = _mm256_mul_ps(fscal,dy22);
1312 tz = _mm256_mul_ps(fscal,dz22);
1314 /* Update vectorial force */
1315 fix2 = _mm256_add_ps(fix2,tx);
1316 fiy2 = _mm256_add_ps(fiy2,ty);
1317 fiz2 = _mm256_add_ps(fiz2,tz);
1319 fjx2 = _mm256_add_ps(fjx2,tx);
1320 fjy2 = _mm256_add_ps(fjy2,ty);
1321 fjz2 = _mm256_add_ps(fjz2,tz);
1323 /**************************
1324 * CALCULATE INTERACTIONS *
1325 **************************/
1327 /* COULOMB ELECTROSTATICS */
1328 velec = _mm256_mul_ps(qq23,rinv23);
1329 felec = _mm256_mul_ps(velec,rinvsq23);
1333 /* Calculate temporary vectorial force */
1334 tx = _mm256_mul_ps(fscal,dx23);
1335 ty = _mm256_mul_ps(fscal,dy23);
1336 tz = _mm256_mul_ps(fscal,dz23);
1338 /* Update vectorial force */
1339 fix2 = _mm256_add_ps(fix2,tx);
1340 fiy2 = _mm256_add_ps(fiy2,ty);
1341 fiz2 = _mm256_add_ps(fiz2,tz);
1343 fjx3 = _mm256_add_ps(fjx3,tx);
1344 fjy3 = _mm256_add_ps(fjy3,ty);
1345 fjz3 = _mm256_add_ps(fjz3,tz);
1347 /**************************
1348 * CALCULATE INTERACTIONS *
1349 **************************/
1351 /* COULOMB ELECTROSTATICS */
1352 velec = _mm256_mul_ps(qq31,rinv31);
1353 felec = _mm256_mul_ps(velec,rinvsq31);
1357 /* Calculate temporary vectorial force */
1358 tx = _mm256_mul_ps(fscal,dx31);
1359 ty = _mm256_mul_ps(fscal,dy31);
1360 tz = _mm256_mul_ps(fscal,dz31);
1362 /* Update vectorial force */
1363 fix3 = _mm256_add_ps(fix3,tx);
1364 fiy3 = _mm256_add_ps(fiy3,ty);
1365 fiz3 = _mm256_add_ps(fiz3,tz);
1367 fjx1 = _mm256_add_ps(fjx1,tx);
1368 fjy1 = _mm256_add_ps(fjy1,ty);
1369 fjz1 = _mm256_add_ps(fjz1,tz);
1371 /**************************
1372 * CALCULATE INTERACTIONS *
1373 **************************/
1375 /* COULOMB ELECTROSTATICS */
1376 velec = _mm256_mul_ps(qq32,rinv32);
1377 felec = _mm256_mul_ps(velec,rinvsq32);
1381 /* Calculate temporary vectorial force */
1382 tx = _mm256_mul_ps(fscal,dx32);
1383 ty = _mm256_mul_ps(fscal,dy32);
1384 tz = _mm256_mul_ps(fscal,dz32);
1386 /* Update vectorial force */
1387 fix3 = _mm256_add_ps(fix3,tx);
1388 fiy3 = _mm256_add_ps(fiy3,ty);
1389 fiz3 = _mm256_add_ps(fiz3,tz);
1391 fjx2 = _mm256_add_ps(fjx2,tx);
1392 fjy2 = _mm256_add_ps(fjy2,ty);
1393 fjz2 = _mm256_add_ps(fjz2,tz);
1395 /**************************
1396 * CALCULATE INTERACTIONS *
1397 **************************/
1399 /* COULOMB ELECTROSTATICS */
1400 velec = _mm256_mul_ps(qq33,rinv33);
1401 felec = _mm256_mul_ps(velec,rinvsq33);
1405 /* Calculate temporary vectorial force */
1406 tx = _mm256_mul_ps(fscal,dx33);
1407 ty = _mm256_mul_ps(fscal,dy33);
1408 tz = _mm256_mul_ps(fscal,dz33);
1410 /* Update vectorial force */
1411 fix3 = _mm256_add_ps(fix3,tx);
1412 fiy3 = _mm256_add_ps(fiy3,ty);
1413 fiz3 = _mm256_add_ps(fiz3,tz);
1415 fjx3 = _mm256_add_ps(fjx3,tx);
1416 fjy3 = _mm256_add_ps(fjy3,ty);
1417 fjz3 = _mm256_add_ps(fjz3,tz);
1419 fjptrA = f+j_coord_offsetA;
1420 fjptrB = f+j_coord_offsetB;
1421 fjptrC = f+j_coord_offsetC;
1422 fjptrD = f+j_coord_offsetD;
1423 fjptrE = f+j_coord_offsetE;
1424 fjptrF = f+j_coord_offsetF;
1425 fjptrG = f+j_coord_offsetG;
1426 fjptrH = f+j_coord_offsetH;
1428 gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1429 fjptrE+DIM,fjptrF+DIM,fjptrG+DIM,fjptrH+DIM,
1430 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1432 /* Inner loop uses 234 flops */
1435 if(jidx<j_index_end)
1438 /* Get j neighbor index, and coordinate index */
1439 jnrlistA = jjnr[jidx];
1440 jnrlistB = jjnr[jidx+1];
1441 jnrlistC = jjnr[jidx+2];
1442 jnrlistD = jjnr[jidx+3];
1443 jnrlistE = jjnr[jidx+4];
1444 jnrlistF = jjnr[jidx+5];
1445 jnrlistG = jjnr[jidx+6];
1446 jnrlistH = jjnr[jidx+7];
1447 /* Sign of each element will be negative for non-real atoms.
1448 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1449 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1451 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1452 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1454 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1455 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1456 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1457 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1458 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
1459 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
1460 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
1461 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
1462 j_coord_offsetA = DIM*jnrA;
1463 j_coord_offsetB = DIM*jnrB;
1464 j_coord_offsetC = DIM*jnrC;
1465 j_coord_offsetD = DIM*jnrD;
1466 j_coord_offsetE = DIM*jnrE;
1467 j_coord_offsetF = DIM*jnrF;
1468 j_coord_offsetG = DIM*jnrG;
1469 j_coord_offsetH = DIM*jnrH;
1471 /* load j atom coordinates */
1472 gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1473 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1474 x+j_coord_offsetE+DIM,x+j_coord_offsetF+DIM,
1475 x+j_coord_offsetG+DIM,x+j_coord_offsetH+DIM,
1476 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1478 /* Calculate displacement vector */
1479 dx11 = _mm256_sub_ps(ix1,jx1);
1480 dy11 = _mm256_sub_ps(iy1,jy1);
1481 dz11 = _mm256_sub_ps(iz1,jz1);
1482 dx12 = _mm256_sub_ps(ix1,jx2);
1483 dy12 = _mm256_sub_ps(iy1,jy2);
1484 dz12 = _mm256_sub_ps(iz1,jz2);
1485 dx13 = _mm256_sub_ps(ix1,jx3);
1486 dy13 = _mm256_sub_ps(iy1,jy3);
1487 dz13 = _mm256_sub_ps(iz1,jz3);
1488 dx21 = _mm256_sub_ps(ix2,jx1);
1489 dy21 = _mm256_sub_ps(iy2,jy1);
1490 dz21 = _mm256_sub_ps(iz2,jz1);
1491 dx22 = _mm256_sub_ps(ix2,jx2);
1492 dy22 = _mm256_sub_ps(iy2,jy2);
1493 dz22 = _mm256_sub_ps(iz2,jz2);
1494 dx23 = _mm256_sub_ps(ix2,jx3);
1495 dy23 = _mm256_sub_ps(iy2,jy3);
1496 dz23 = _mm256_sub_ps(iz2,jz3);
1497 dx31 = _mm256_sub_ps(ix3,jx1);
1498 dy31 = _mm256_sub_ps(iy3,jy1);
1499 dz31 = _mm256_sub_ps(iz3,jz1);
1500 dx32 = _mm256_sub_ps(ix3,jx2);
1501 dy32 = _mm256_sub_ps(iy3,jy2);
1502 dz32 = _mm256_sub_ps(iz3,jz2);
1503 dx33 = _mm256_sub_ps(ix3,jx3);
1504 dy33 = _mm256_sub_ps(iy3,jy3);
1505 dz33 = _mm256_sub_ps(iz3,jz3);
1507 /* Calculate squared distance and things based on it */
1508 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1509 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1510 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
1511 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1512 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1513 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
1514 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
1515 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
1516 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
1518 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
1519 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
1520 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
1521 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
1522 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
1523 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
1524 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
1525 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
1526 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
1528 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
1529 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
1530 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
1531 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
1532 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
1533 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
1534 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
1535 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
1536 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
1538 fjx1 = _mm256_setzero_ps();
1539 fjy1 = _mm256_setzero_ps();
1540 fjz1 = _mm256_setzero_ps();
1541 fjx2 = _mm256_setzero_ps();
1542 fjy2 = _mm256_setzero_ps();
1543 fjz2 = _mm256_setzero_ps();
1544 fjx3 = _mm256_setzero_ps();
1545 fjy3 = _mm256_setzero_ps();
1546 fjz3 = _mm256_setzero_ps();
1548 /**************************
1549 * CALCULATE INTERACTIONS *
1550 **************************/
1552 /* COULOMB ELECTROSTATICS */
1553 velec = _mm256_mul_ps(qq11,rinv11);
1554 felec = _mm256_mul_ps(velec,rinvsq11);
1558 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1560 /* Calculate temporary vectorial force */
1561 tx = _mm256_mul_ps(fscal,dx11);
1562 ty = _mm256_mul_ps(fscal,dy11);
1563 tz = _mm256_mul_ps(fscal,dz11);
1565 /* Update vectorial force */
1566 fix1 = _mm256_add_ps(fix1,tx);
1567 fiy1 = _mm256_add_ps(fiy1,ty);
1568 fiz1 = _mm256_add_ps(fiz1,tz);
1570 fjx1 = _mm256_add_ps(fjx1,tx);
1571 fjy1 = _mm256_add_ps(fjy1,ty);
1572 fjz1 = _mm256_add_ps(fjz1,tz);
1574 /**************************
1575 * CALCULATE INTERACTIONS *
1576 **************************/
1578 /* COULOMB ELECTROSTATICS */
1579 velec = _mm256_mul_ps(qq12,rinv12);
1580 felec = _mm256_mul_ps(velec,rinvsq12);
1584 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1586 /* Calculate temporary vectorial force */
1587 tx = _mm256_mul_ps(fscal,dx12);
1588 ty = _mm256_mul_ps(fscal,dy12);
1589 tz = _mm256_mul_ps(fscal,dz12);
1591 /* Update vectorial force */
1592 fix1 = _mm256_add_ps(fix1,tx);
1593 fiy1 = _mm256_add_ps(fiy1,ty);
1594 fiz1 = _mm256_add_ps(fiz1,tz);
1596 fjx2 = _mm256_add_ps(fjx2,tx);
1597 fjy2 = _mm256_add_ps(fjy2,ty);
1598 fjz2 = _mm256_add_ps(fjz2,tz);
1600 /**************************
1601 * CALCULATE INTERACTIONS *
1602 **************************/
1604 /* COULOMB ELECTROSTATICS */
1605 velec = _mm256_mul_ps(qq13,rinv13);
1606 felec = _mm256_mul_ps(velec,rinvsq13);
1610 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1612 /* Calculate temporary vectorial force */
1613 tx = _mm256_mul_ps(fscal,dx13);
1614 ty = _mm256_mul_ps(fscal,dy13);
1615 tz = _mm256_mul_ps(fscal,dz13);
1617 /* Update vectorial force */
1618 fix1 = _mm256_add_ps(fix1,tx);
1619 fiy1 = _mm256_add_ps(fiy1,ty);
1620 fiz1 = _mm256_add_ps(fiz1,tz);
1622 fjx3 = _mm256_add_ps(fjx3,tx);
1623 fjy3 = _mm256_add_ps(fjy3,ty);
1624 fjz3 = _mm256_add_ps(fjz3,tz);
1626 /**************************
1627 * CALCULATE INTERACTIONS *
1628 **************************/
1630 /* COULOMB ELECTROSTATICS */
1631 velec = _mm256_mul_ps(qq21,rinv21);
1632 felec = _mm256_mul_ps(velec,rinvsq21);
1636 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1638 /* Calculate temporary vectorial force */
1639 tx = _mm256_mul_ps(fscal,dx21);
1640 ty = _mm256_mul_ps(fscal,dy21);
1641 tz = _mm256_mul_ps(fscal,dz21);
1643 /* Update vectorial force */
1644 fix2 = _mm256_add_ps(fix2,tx);
1645 fiy2 = _mm256_add_ps(fiy2,ty);
1646 fiz2 = _mm256_add_ps(fiz2,tz);
1648 fjx1 = _mm256_add_ps(fjx1,tx);
1649 fjy1 = _mm256_add_ps(fjy1,ty);
1650 fjz1 = _mm256_add_ps(fjz1,tz);
1652 /**************************
1653 * CALCULATE INTERACTIONS *
1654 **************************/
1656 /* COULOMB ELECTROSTATICS */
1657 velec = _mm256_mul_ps(qq22,rinv22);
1658 felec = _mm256_mul_ps(velec,rinvsq22);
1662 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1664 /* Calculate temporary vectorial force */
1665 tx = _mm256_mul_ps(fscal,dx22);
1666 ty = _mm256_mul_ps(fscal,dy22);
1667 tz = _mm256_mul_ps(fscal,dz22);
1669 /* Update vectorial force */
1670 fix2 = _mm256_add_ps(fix2,tx);
1671 fiy2 = _mm256_add_ps(fiy2,ty);
1672 fiz2 = _mm256_add_ps(fiz2,tz);
1674 fjx2 = _mm256_add_ps(fjx2,tx);
1675 fjy2 = _mm256_add_ps(fjy2,ty);
1676 fjz2 = _mm256_add_ps(fjz2,tz);
1678 /**************************
1679 * CALCULATE INTERACTIONS *
1680 **************************/
1682 /* COULOMB ELECTROSTATICS */
1683 velec = _mm256_mul_ps(qq23,rinv23);
1684 felec = _mm256_mul_ps(velec,rinvsq23);
1688 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1690 /* Calculate temporary vectorial force */
1691 tx = _mm256_mul_ps(fscal,dx23);
1692 ty = _mm256_mul_ps(fscal,dy23);
1693 tz = _mm256_mul_ps(fscal,dz23);
1695 /* Update vectorial force */
1696 fix2 = _mm256_add_ps(fix2,tx);
1697 fiy2 = _mm256_add_ps(fiy2,ty);
1698 fiz2 = _mm256_add_ps(fiz2,tz);
1700 fjx3 = _mm256_add_ps(fjx3,tx);
1701 fjy3 = _mm256_add_ps(fjy3,ty);
1702 fjz3 = _mm256_add_ps(fjz3,tz);
1704 /**************************
1705 * CALCULATE INTERACTIONS *
1706 **************************/
1708 /* COULOMB ELECTROSTATICS */
1709 velec = _mm256_mul_ps(qq31,rinv31);
1710 felec = _mm256_mul_ps(velec,rinvsq31);
1714 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1716 /* Calculate temporary vectorial force */
1717 tx = _mm256_mul_ps(fscal,dx31);
1718 ty = _mm256_mul_ps(fscal,dy31);
1719 tz = _mm256_mul_ps(fscal,dz31);
1721 /* Update vectorial force */
1722 fix3 = _mm256_add_ps(fix3,tx);
1723 fiy3 = _mm256_add_ps(fiy3,ty);
1724 fiz3 = _mm256_add_ps(fiz3,tz);
1726 fjx1 = _mm256_add_ps(fjx1,tx);
1727 fjy1 = _mm256_add_ps(fjy1,ty);
1728 fjz1 = _mm256_add_ps(fjz1,tz);
1730 /**************************
1731 * CALCULATE INTERACTIONS *
1732 **************************/
1734 /* COULOMB ELECTROSTATICS */
1735 velec = _mm256_mul_ps(qq32,rinv32);
1736 felec = _mm256_mul_ps(velec,rinvsq32);
1740 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1742 /* Calculate temporary vectorial force */
1743 tx = _mm256_mul_ps(fscal,dx32);
1744 ty = _mm256_mul_ps(fscal,dy32);
1745 tz = _mm256_mul_ps(fscal,dz32);
1747 /* Update vectorial force */
1748 fix3 = _mm256_add_ps(fix3,tx);
1749 fiy3 = _mm256_add_ps(fiy3,ty);
1750 fiz3 = _mm256_add_ps(fiz3,tz);
1752 fjx2 = _mm256_add_ps(fjx2,tx);
1753 fjy2 = _mm256_add_ps(fjy2,ty);
1754 fjz2 = _mm256_add_ps(fjz2,tz);
1756 /**************************
1757 * CALCULATE INTERACTIONS *
1758 **************************/
1760 /* COULOMB ELECTROSTATICS */
1761 velec = _mm256_mul_ps(qq33,rinv33);
1762 felec = _mm256_mul_ps(velec,rinvsq33);
1766 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1768 /* Calculate temporary vectorial force */
1769 tx = _mm256_mul_ps(fscal,dx33);
1770 ty = _mm256_mul_ps(fscal,dy33);
1771 tz = _mm256_mul_ps(fscal,dz33);
1773 /* Update vectorial force */
1774 fix3 = _mm256_add_ps(fix3,tx);
1775 fiy3 = _mm256_add_ps(fiy3,ty);
1776 fiz3 = _mm256_add_ps(fiz3,tz);
1778 fjx3 = _mm256_add_ps(fjx3,tx);
1779 fjy3 = _mm256_add_ps(fjy3,ty);
1780 fjz3 = _mm256_add_ps(fjz3,tz);
1782 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1783 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1784 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1785 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1786 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1787 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1788 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1789 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1791 gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1792 fjptrE+DIM,fjptrF+DIM,fjptrG+DIM,fjptrH+DIM,
1793 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1795 /* Inner loop uses 234 flops */
1798 /* End of innermost loop */
1800 gmx_mm256_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1801 f+i_coord_offset+DIM,fshift+i_shift_offset);
1803 /* Increment number of inner iterations */
1804 inneriter += j_index_end - j_index_start;
1806 /* Outer loop uses 18 flops */
1809 /* Increment number of outer iterations */
1812 /* Update outer/inner flops */
1814 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*234);