2 * Note: this file was generated by the Gromacs avx_128_fma_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_128_fma_double.h"
34 #include "kernelutil_x86_avx_128_fma_double.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW3W3_VF_avx_128_fma_double
38 * Electrostatics interaction: Coulomb
39 * VdW interaction: None
40 * Geometry: Water3-Water3
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecCoul_VdwNone_GeomW3W3_VF_avx_128_fma_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 refer to j loop unrolling done with SSE double precision, e.g. for the two 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;
61 int j_coord_offsetA,j_coord_offsetB;
62 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
64 real *shiftvec,*fshift,*x,*f;
65 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
67 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
69 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
71 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
72 int vdwjidx0A,vdwjidx0B;
73 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
74 int vdwjidx1A,vdwjidx1B;
75 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
76 int vdwjidx2A,vdwjidx2B;
77 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
78 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
79 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
80 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
81 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
82 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
83 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
84 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
85 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
86 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
87 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
89 __m128d dummy_mask,cutoff_mask;
90 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
91 __m128d one = _mm_set1_pd(1.0);
92 __m128d two = _mm_set1_pd(2.0);
98 jindex = nlist->jindex;
100 shiftidx = nlist->shift;
102 shiftvec = fr->shift_vec[0];
103 fshift = fr->fshift[0];
104 facel = _mm_set1_pd(fr->epsfac);
105 charge = mdatoms->chargeA;
107 /* Setup water-specific parameters */
108 inr = nlist->iinr[0];
109 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
110 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
111 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
113 jq0 = _mm_set1_pd(charge[inr+0]);
114 jq1 = _mm_set1_pd(charge[inr+1]);
115 jq2 = _mm_set1_pd(charge[inr+2]);
116 qq00 = _mm_mul_pd(iq0,jq0);
117 qq01 = _mm_mul_pd(iq0,jq1);
118 qq02 = _mm_mul_pd(iq0,jq2);
119 qq10 = _mm_mul_pd(iq1,jq0);
120 qq11 = _mm_mul_pd(iq1,jq1);
121 qq12 = _mm_mul_pd(iq1,jq2);
122 qq20 = _mm_mul_pd(iq2,jq0);
123 qq21 = _mm_mul_pd(iq2,jq1);
124 qq22 = _mm_mul_pd(iq2,jq2);
126 /* Avoid stupid compiler warnings */
134 /* Start outer loop over neighborlists */
135 for(iidx=0; iidx<nri; iidx++)
137 /* Load shift vector for this list */
138 i_shift_offset = DIM*shiftidx[iidx];
140 /* Load limits for loop over neighbors */
141 j_index_start = jindex[iidx];
142 j_index_end = jindex[iidx+1];
144 /* Get outer coordinate index */
146 i_coord_offset = DIM*inr;
148 /* Load i particle coords and add shift vector */
149 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
150 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
152 fix0 = _mm_setzero_pd();
153 fiy0 = _mm_setzero_pd();
154 fiz0 = _mm_setzero_pd();
155 fix1 = _mm_setzero_pd();
156 fiy1 = _mm_setzero_pd();
157 fiz1 = _mm_setzero_pd();
158 fix2 = _mm_setzero_pd();
159 fiy2 = _mm_setzero_pd();
160 fiz2 = _mm_setzero_pd();
162 /* Reset potential sums */
163 velecsum = _mm_setzero_pd();
165 /* Start inner kernel loop */
166 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
169 /* Get j neighbor index, and coordinate index */
172 j_coord_offsetA = DIM*jnrA;
173 j_coord_offsetB = DIM*jnrB;
175 /* load j atom coordinates */
176 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
177 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
179 /* Calculate displacement vector */
180 dx00 = _mm_sub_pd(ix0,jx0);
181 dy00 = _mm_sub_pd(iy0,jy0);
182 dz00 = _mm_sub_pd(iz0,jz0);
183 dx01 = _mm_sub_pd(ix0,jx1);
184 dy01 = _mm_sub_pd(iy0,jy1);
185 dz01 = _mm_sub_pd(iz0,jz1);
186 dx02 = _mm_sub_pd(ix0,jx2);
187 dy02 = _mm_sub_pd(iy0,jy2);
188 dz02 = _mm_sub_pd(iz0,jz2);
189 dx10 = _mm_sub_pd(ix1,jx0);
190 dy10 = _mm_sub_pd(iy1,jy0);
191 dz10 = _mm_sub_pd(iz1,jz0);
192 dx11 = _mm_sub_pd(ix1,jx1);
193 dy11 = _mm_sub_pd(iy1,jy1);
194 dz11 = _mm_sub_pd(iz1,jz1);
195 dx12 = _mm_sub_pd(ix1,jx2);
196 dy12 = _mm_sub_pd(iy1,jy2);
197 dz12 = _mm_sub_pd(iz1,jz2);
198 dx20 = _mm_sub_pd(ix2,jx0);
199 dy20 = _mm_sub_pd(iy2,jy0);
200 dz20 = _mm_sub_pd(iz2,jz0);
201 dx21 = _mm_sub_pd(ix2,jx1);
202 dy21 = _mm_sub_pd(iy2,jy1);
203 dz21 = _mm_sub_pd(iz2,jz1);
204 dx22 = _mm_sub_pd(ix2,jx2);
205 dy22 = _mm_sub_pd(iy2,jy2);
206 dz22 = _mm_sub_pd(iz2,jz2);
208 /* Calculate squared distance and things based on it */
209 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
210 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
211 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
212 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
213 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
214 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
215 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
216 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
217 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
219 rinv00 = gmx_mm_invsqrt_pd(rsq00);
220 rinv01 = gmx_mm_invsqrt_pd(rsq01);
221 rinv02 = gmx_mm_invsqrt_pd(rsq02);
222 rinv10 = gmx_mm_invsqrt_pd(rsq10);
223 rinv11 = gmx_mm_invsqrt_pd(rsq11);
224 rinv12 = gmx_mm_invsqrt_pd(rsq12);
225 rinv20 = gmx_mm_invsqrt_pd(rsq20);
226 rinv21 = gmx_mm_invsqrt_pd(rsq21);
227 rinv22 = gmx_mm_invsqrt_pd(rsq22);
229 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
230 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
231 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
232 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
233 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
234 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
235 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
236 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
237 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
239 fjx0 = _mm_setzero_pd();
240 fjy0 = _mm_setzero_pd();
241 fjz0 = _mm_setzero_pd();
242 fjx1 = _mm_setzero_pd();
243 fjy1 = _mm_setzero_pd();
244 fjz1 = _mm_setzero_pd();
245 fjx2 = _mm_setzero_pd();
246 fjy2 = _mm_setzero_pd();
247 fjz2 = _mm_setzero_pd();
249 /**************************
250 * CALCULATE INTERACTIONS *
251 **************************/
253 /* COULOMB ELECTROSTATICS */
254 velec = _mm_mul_pd(qq00,rinv00);
255 felec = _mm_mul_pd(velec,rinvsq00);
257 /* Update potential sum for this i atom from the interaction with this j atom. */
258 velecsum = _mm_add_pd(velecsum,velec);
262 /* Update vectorial force */
263 fix0 = _mm_macc_pd(dx00,fscal,fix0);
264 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
265 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
267 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
268 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
269 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
271 /**************************
272 * CALCULATE INTERACTIONS *
273 **************************/
275 /* COULOMB ELECTROSTATICS */
276 velec = _mm_mul_pd(qq01,rinv01);
277 felec = _mm_mul_pd(velec,rinvsq01);
279 /* Update potential sum for this i atom from the interaction with this j atom. */
280 velecsum = _mm_add_pd(velecsum,velec);
284 /* Update vectorial force */
285 fix0 = _mm_macc_pd(dx01,fscal,fix0);
286 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
287 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
289 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
290 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
291 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
293 /**************************
294 * CALCULATE INTERACTIONS *
295 **************************/
297 /* COULOMB ELECTROSTATICS */
298 velec = _mm_mul_pd(qq02,rinv02);
299 felec = _mm_mul_pd(velec,rinvsq02);
301 /* Update potential sum for this i atom from the interaction with this j atom. */
302 velecsum = _mm_add_pd(velecsum,velec);
306 /* Update vectorial force */
307 fix0 = _mm_macc_pd(dx02,fscal,fix0);
308 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
309 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
311 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
312 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
313 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
315 /**************************
316 * CALCULATE INTERACTIONS *
317 **************************/
319 /* COULOMB ELECTROSTATICS */
320 velec = _mm_mul_pd(qq10,rinv10);
321 felec = _mm_mul_pd(velec,rinvsq10);
323 /* Update potential sum for this i atom from the interaction with this j atom. */
324 velecsum = _mm_add_pd(velecsum,velec);
328 /* Update vectorial force */
329 fix1 = _mm_macc_pd(dx10,fscal,fix1);
330 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
331 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
333 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
334 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
335 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
337 /**************************
338 * CALCULATE INTERACTIONS *
339 **************************/
341 /* COULOMB ELECTROSTATICS */
342 velec = _mm_mul_pd(qq11,rinv11);
343 felec = _mm_mul_pd(velec,rinvsq11);
345 /* Update potential sum for this i atom from the interaction with this j atom. */
346 velecsum = _mm_add_pd(velecsum,velec);
350 /* Update vectorial force */
351 fix1 = _mm_macc_pd(dx11,fscal,fix1);
352 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
353 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
355 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
356 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
357 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
359 /**************************
360 * CALCULATE INTERACTIONS *
361 **************************/
363 /* COULOMB ELECTROSTATICS */
364 velec = _mm_mul_pd(qq12,rinv12);
365 felec = _mm_mul_pd(velec,rinvsq12);
367 /* Update potential sum for this i atom from the interaction with this j atom. */
368 velecsum = _mm_add_pd(velecsum,velec);
372 /* Update vectorial force */
373 fix1 = _mm_macc_pd(dx12,fscal,fix1);
374 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
375 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
377 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
378 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
379 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
381 /**************************
382 * CALCULATE INTERACTIONS *
383 **************************/
385 /* COULOMB ELECTROSTATICS */
386 velec = _mm_mul_pd(qq20,rinv20);
387 felec = _mm_mul_pd(velec,rinvsq20);
389 /* Update potential sum for this i atom from the interaction with this j atom. */
390 velecsum = _mm_add_pd(velecsum,velec);
394 /* Update vectorial force */
395 fix2 = _mm_macc_pd(dx20,fscal,fix2);
396 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
397 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
399 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
400 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
401 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
403 /**************************
404 * CALCULATE INTERACTIONS *
405 **************************/
407 /* COULOMB ELECTROSTATICS */
408 velec = _mm_mul_pd(qq21,rinv21);
409 felec = _mm_mul_pd(velec,rinvsq21);
411 /* Update potential sum for this i atom from the interaction with this j atom. */
412 velecsum = _mm_add_pd(velecsum,velec);
416 /* Update vectorial force */
417 fix2 = _mm_macc_pd(dx21,fscal,fix2);
418 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
419 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
421 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
422 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
423 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
425 /**************************
426 * CALCULATE INTERACTIONS *
427 **************************/
429 /* COULOMB ELECTROSTATICS */
430 velec = _mm_mul_pd(qq22,rinv22);
431 felec = _mm_mul_pd(velec,rinvsq22);
433 /* Update potential sum for this i atom from the interaction with this j atom. */
434 velecsum = _mm_add_pd(velecsum,velec);
438 /* Update vectorial force */
439 fix2 = _mm_macc_pd(dx22,fscal,fix2);
440 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
441 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
443 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
444 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
445 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
447 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
449 /* Inner loop uses 279 flops */
456 j_coord_offsetA = DIM*jnrA;
458 /* load j atom coordinates */
459 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
460 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
462 /* Calculate displacement vector */
463 dx00 = _mm_sub_pd(ix0,jx0);
464 dy00 = _mm_sub_pd(iy0,jy0);
465 dz00 = _mm_sub_pd(iz0,jz0);
466 dx01 = _mm_sub_pd(ix0,jx1);
467 dy01 = _mm_sub_pd(iy0,jy1);
468 dz01 = _mm_sub_pd(iz0,jz1);
469 dx02 = _mm_sub_pd(ix0,jx2);
470 dy02 = _mm_sub_pd(iy0,jy2);
471 dz02 = _mm_sub_pd(iz0,jz2);
472 dx10 = _mm_sub_pd(ix1,jx0);
473 dy10 = _mm_sub_pd(iy1,jy0);
474 dz10 = _mm_sub_pd(iz1,jz0);
475 dx11 = _mm_sub_pd(ix1,jx1);
476 dy11 = _mm_sub_pd(iy1,jy1);
477 dz11 = _mm_sub_pd(iz1,jz1);
478 dx12 = _mm_sub_pd(ix1,jx2);
479 dy12 = _mm_sub_pd(iy1,jy2);
480 dz12 = _mm_sub_pd(iz1,jz2);
481 dx20 = _mm_sub_pd(ix2,jx0);
482 dy20 = _mm_sub_pd(iy2,jy0);
483 dz20 = _mm_sub_pd(iz2,jz0);
484 dx21 = _mm_sub_pd(ix2,jx1);
485 dy21 = _mm_sub_pd(iy2,jy1);
486 dz21 = _mm_sub_pd(iz2,jz1);
487 dx22 = _mm_sub_pd(ix2,jx2);
488 dy22 = _mm_sub_pd(iy2,jy2);
489 dz22 = _mm_sub_pd(iz2,jz2);
491 /* Calculate squared distance and things based on it */
492 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
493 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
494 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
495 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
496 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
497 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
498 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
499 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
500 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
502 rinv00 = gmx_mm_invsqrt_pd(rsq00);
503 rinv01 = gmx_mm_invsqrt_pd(rsq01);
504 rinv02 = gmx_mm_invsqrt_pd(rsq02);
505 rinv10 = gmx_mm_invsqrt_pd(rsq10);
506 rinv11 = gmx_mm_invsqrt_pd(rsq11);
507 rinv12 = gmx_mm_invsqrt_pd(rsq12);
508 rinv20 = gmx_mm_invsqrt_pd(rsq20);
509 rinv21 = gmx_mm_invsqrt_pd(rsq21);
510 rinv22 = gmx_mm_invsqrt_pd(rsq22);
512 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
513 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
514 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
515 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
516 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
517 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
518 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
519 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
520 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
522 fjx0 = _mm_setzero_pd();
523 fjy0 = _mm_setzero_pd();
524 fjz0 = _mm_setzero_pd();
525 fjx1 = _mm_setzero_pd();
526 fjy1 = _mm_setzero_pd();
527 fjz1 = _mm_setzero_pd();
528 fjx2 = _mm_setzero_pd();
529 fjy2 = _mm_setzero_pd();
530 fjz2 = _mm_setzero_pd();
532 /**************************
533 * CALCULATE INTERACTIONS *
534 **************************/
536 /* COULOMB ELECTROSTATICS */
537 velec = _mm_mul_pd(qq00,rinv00);
538 felec = _mm_mul_pd(velec,rinvsq00);
540 /* Update potential sum for this i atom from the interaction with this j atom. */
541 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
542 velecsum = _mm_add_pd(velecsum,velec);
546 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
548 /* Update vectorial force */
549 fix0 = _mm_macc_pd(dx00,fscal,fix0);
550 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
551 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
553 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
554 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
555 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
557 /**************************
558 * CALCULATE INTERACTIONS *
559 **************************/
561 /* COULOMB ELECTROSTATICS */
562 velec = _mm_mul_pd(qq01,rinv01);
563 felec = _mm_mul_pd(velec,rinvsq01);
565 /* Update potential sum for this i atom from the interaction with this j atom. */
566 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
567 velecsum = _mm_add_pd(velecsum,velec);
571 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
573 /* Update vectorial force */
574 fix0 = _mm_macc_pd(dx01,fscal,fix0);
575 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
576 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
578 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
579 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
580 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
582 /**************************
583 * CALCULATE INTERACTIONS *
584 **************************/
586 /* COULOMB ELECTROSTATICS */
587 velec = _mm_mul_pd(qq02,rinv02);
588 felec = _mm_mul_pd(velec,rinvsq02);
590 /* Update potential sum for this i atom from the interaction with this j atom. */
591 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
592 velecsum = _mm_add_pd(velecsum,velec);
596 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
598 /* Update vectorial force */
599 fix0 = _mm_macc_pd(dx02,fscal,fix0);
600 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
601 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
603 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
604 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
605 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
607 /**************************
608 * CALCULATE INTERACTIONS *
609 **************************/
611 /* COULOMB ELECTROSTATICS */
612 velec = _mm_mul_pd(qq10,rinv10);
613 felec = _mm_mul_pd(velec,rinvsq10);
615 /* Update potential sum for this i atom from the interaction with this j atom. */
616 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
617 velecsum = _mm_add_pd(velecsum,velec);
621 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
623 /* Update vectorial force */
624 fix1 = _mm_macc_pd(dx10,fscal,fix1);
625 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
626 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
628 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
629 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
630 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
632 /**************************
633 * CALCULATE INTERACTIONS *
634 **************************/
636 /* COULOMB ELECTROSTATICS */
637 velec = _mm_mul_pd(qq11,rinv11);
638 felec = _mm_mul_pd(velec,rinvsq11);
640 /* Update potential sum for this i atom from the interaction with this j atom. */
641 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
642 velecsum = _mm_add_pd(velecsum,velec);
646 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
648 /* Update vectorial force */
649 fix1 = _mm_macc_pd(dx11,fscal,fix1);
650 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
651 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
653 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
654 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
655 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
657 /**************************
658 * CALCULATE INTERACTIONS *
659 **************************/
661 /* COULOMB ELECTROSTATICS */
662 velec = _mm_mul_pd(qq12,rinv12);
663 felec = _mm_mul_pd(velec,rinvsq12);
665 /* Update potential sum for this i atom from the interaction with this j atom. */
666 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
667 velecsum = _mm_add_pd(velecsum,velec);
671 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
673 /* Update vectorial force */
674 fix1 = _mm_macc_pd(dx12,fscal,fix1);
675 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
676 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
678 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
679 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
680 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
682 /**************************
683 * CALCULATE INTERACTIONS *
684 **************************/
686 /* COULOMB ELECTROSTATICS */
687 velec = _mm_mul_pd(qq20,rinv20);
688 felec = _mm_mul_pd(velec,rinvsq20);
690 /* Update potential sum for this i atom from the interaction with this j atom. */
691 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
692 velecsum = _mm_add_pd(velecsum,velec);
696 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
698 /* Update vectorial force */
699 fix2 = _mm_macc_pd(dx20,fscal,fix2);
700 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
701 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
703 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
704 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
705 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
707 /**************************
708 * CALCULATE INTERACTIONS *
709 **************************/
711 /* COULOMB ELECTROSTATICS */
712 velec = _mm_mul_pd(qq21,rinv21);
713 felec = _mm_mul_pd(velec,rinvsq21);
715 /* Update potential sum for this i atom from the interaction with this j atom. */
716 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
717 velecsum = _mm_add_pd(velecsum,velec);
721 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
723 /* Update vectorial force */
724 fix2 = _mm_macc_pd(dx21,fscal,fix2);
725 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
726 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
728 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
729 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
730 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
732 /**************************
733 * CALCULATE INTERACTIONS *
734 **************************/
736 /* COULOMB ELECTROSTATICS */
737 velec = _mm_mul_pd(qq22,rinv22);
738 felec = _mm_mul_pd(velec,rinvsq22);
740 /* Update potential sum for this i atom from the interaction with this j atom. */
741 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
742 velecsum = _mm_add_pd(velecsum,velec);
746 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
748 /* Update vectorial force */
749 fix2 = _mm_macc_pd(dx22,fscal,fix2);
750 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
751 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
753 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
754 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
755 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
757 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
759 /* Inner loop uses 279 flops */
762 /* End of innermost loop */
764 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
765 f+i_coord_offset,fshift+i_shift_offset);
768 /* Update potential energies */
769 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
771 /* Increment number of inner iterations */
772 inneriter += j_index_end - j_index_start;
774 /* Outer loop uses 19 flops */
777 /* Increment number of outer iterations */
780 /* Update outer/inner flops */
782 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*279);
785 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW3W3_F_avx_128_fma_double
786 * Electrostatics interaction: Coulomb
787 * VdW interaction: None
788 * Geometry: Water3-Water3
789 * Calculate force/pot: Force
792 nb_kernel_ElecCoul_VdwNone_GeomW3W3_F_avx_128_fma_double
793 (t_nblist * gmx_restrict nlist,
794 rvec * gmx_restrict xx,
795 rvec * gmx_restrict ff,
796 t_forcerec * gmx_restrict fr,
797 t_mdatoms * gmx_restrict mdatoms,
798 nb_kernel_data_t * gmx_restrict kernel_data,
799 t_nrnb * gmx_restrict nrnb)
801 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
802 * just 0 for non-waters.
803 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
804 * jnr indices corresponding to data put in the four positions in the SIMD register.
806 int i_shift_offset,i_coord_offset,outeriter,inneriter;
807 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
809 int j_coord_offsetA,j_coord_offsetB;
810 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
812 real *shiftvec,*fshift,*x,*f;
813 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
815 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
817 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
819 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
820 int vdwjidx0A,vdwjidx0B;
821 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
822 int vdwjidx1A,vdwjidx1B;
823 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
824 int vdwjidx2A,vdwjidx2B;
825 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
826 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
827 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
828 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
829 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
830 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
831 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
832 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
833 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
834 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
835 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
837 __m128d dummy_mask,cutoff_mask;
838 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
839 __m128d one = _mm_set1_pd(1.0);
840 __m128d two = _mm_set1_pd(2.0);
846 jindex = nlist->jindex;
848 shiftidx = nlist->shift;
850 shiftvec = fr->shift_vec[0];
851 fshift = fr->fshift[0];
852 facel = _mm_set1_pd(fr->epsfac);
853 charge = mdatoms->chargeA;
855 /* Setup water-specific parameters */
856 inr = nlist->iinr[0];
857 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
858 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
859 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
861 jq0 = _mm_set1_pd(charge[inr+0]);
862 jq1 = _mm_set1_pd(charge[inr+1]);
863 jq2 = _mm_set1_pd(charge[inr+2]);
864 qq00 = _mm_mul_pd(iq0,jq0);
865 qq01 = _mm_mul_pd(iq0,jq1);
866 qq02 = _mm_mul_pd(iq0,jq2);
867 qq10 = _mm_mul_pd(iq1,jq0);
868 qq11 = _mm_mul_pd(iq1,jq1);
869 qq12 = _mm_mul_pd(iq1,jq2);
870 qq20 = _mm_mul_pd(iq2,jq0);
871 qq21 = _mm_mul_pd(iq2,jq1);
872 qq22 = _mm_mul_pd(iq2,jq2);
874 /* Avoid stupid compiler warnings */
882 /* Start outer loop over neighborlists */
883 for(iidx=0; iidx<nri; iidx++)
885 /* Load shift vector for this list */
886 i_shift_offset = DIM*shiftidx[iidx];
888 /* Load limits for loop over neighbors */
889 j_index_start = jindex[iidx];
890 j_index_end = jindex[iidx+1];
892 /* Get outer coordinate index */
894 i_coord_offset = DIM*inr;
896 /* Load i particle coords and add shift vector */
897 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
898 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
900 fix0 = _mm_setzero_pd();
901 fiy0 = _mm_setzero_pd();
902 fiz0 = _mm_setzero_pd();
903 fix1 = _mm_setzero_pd();
904 fiy1 = _mm_setzero_pd();
905 fiz1 = _mm_setzero_pd();
906 fix2 = _mm_setzero_pd();
907 fiy2 = _mm_setzero_pd();
908 fiz2 = _mm_setzero_pd();
910 /* Start inner kernel loop */
911 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
914 /* Get j neighbor index, and coordinate index */
917 j_coord_offsetA = DIM*jnrA;
918 j_coord_offsetB = DIM*jnrB;
920 /* load j atom coordinates */
921 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
922 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
924 /* Calculate displacement vector */
925 dx00 = _mm_sub_pd(ix0,jx0);
926 dy00 = _mm_sub_pd(iy0,jy0);
927 dz00 = _mm_sub_pd(iz0,jz0);
928 dx01 = _mm_sub_pd(ix0,jx1);
929 dy01 = _mm_sub_pd(iy0,jy1);
930 dz01 = _mm_sub_pd(iz0,jz1);
931 dx02 = _mm_sub_pd(ix0,jx2);
932 dy02 = _mm_sub_pd(iy0,jy2);
933 dz02 = _mm_sub_pd(iz0,jz2);
934 dx10 = _mm_sub_pd(ix1,jx0);
935 dy10 = _mm_sub_pd(iy1,jy0);
936 dz10 = _mm_sub_pd(iz1,jz0);
937 dx11 = _mm_sub_pd(ix1,jx1);
938 dy11 = _mm_sub_pd(iy1,jy1);
939 dz11 = _mm_sub_pd(iz1,jz1);
940 dx12 = _mm_sub_pd(ix1,jx2);
941 dy12 = _mm_sub_pd(iy1,jy2);
942 dz12 = _mm_sub_pd(iz1,jz2);
943 dx20 = _mm_sub_pd(ix2,jx0);
944 dy20 = _mm_sub_pd(iy2,jy0);
945 dz20 = _mm_sub_pd(iz2,jz0);
946 dx21 = _mm_sub_pd(ix2,jx1);
947 dy21 = _mm_sub_pd(iy2,jy1);
948 dz21 = _mm_sub_pd(iz2,jz1);
949 dx22 = _mm_sub_pd(ix2,jx2);
950 dy22 = _mm_sub_pd(iy2,jy2);
951 dz22 = _mm_sub_pd(iz2,jz2);
953 /* Calculate squared distance and things based on it */
954 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
955 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
956 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
957 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
958 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
959 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
960 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
961 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
962 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
964 rinv00 = gmx_mm_invsqrt_pd(rsq00);
965 rinv01 = gmx_mm_invsqrt_pd(rsq01);
966 rinv02 = gmx_mm_invsqrt_pd(rsq02);
967 rinv10 = gmx_mm_invsqrt_pd(rsq10);
968 rinv11 = gmx_mm_invsqrt_pd(rsq11);
969 rinv12 = gmx_mm_invsqrt_pd(rsq12);
970 rinv20 = gmx_mm_invsqrt_pd(rsq20);
971 rinv21 = gmx_mm_invsqrt_pd(rsq21);
972 rinv22 = gmx_mm_invsqrt_pd(rsq22);
974 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
975 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
976 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
977 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
978 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
979 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
980 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
981 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
982 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
984 fjx0 = _mm_setzero_pd();
985 fjy0 = _mm_setzero_pd();
986 fjz0 = _mm_setzero_pd();
987 fjx1 = _mm_setzero_pd();
988 fjy1 = _mm_setzero_pd();
989 fjz1 = _mm_setzero_pd();
990 fjx2 = _mm_setzero_pd();
991 fjy2 = _mm_setzero_pd();
992 fjz2 = _mm_setzero_pd();
994 /**************************
995 * CALCULATE INTERACTIONS *
996 **************************/
998 /* COULOMB ELECTROSTATICS */
999 velec = _mm_mul_pd(qq00,rinv00);
1000 felec = _mm_mul_pd(velec,rinvsq00);
1004 /* Update vectorial force */
1005 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1006 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1007 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1009 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1010 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1011 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1013 /**************************
1014 * CALCULATE INTERACTIONS *
1015 **************************/
1017 /* COULOMB ELECTROSTATICS */
1018 velec = _mm_mul_pd(qq01,rinv01);
1019 felec = _mm_mul_pd(velec,rinvsq01);
1023 /* Update vectorial force */
1024 fix0 = _mm_macc_pd(dx01,fscal,fix0);
1025 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
1026 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
1028 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
1029 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
1030 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
1032 /**************************
1033 * CALCULATE INTERACTIONS *
1034 **************************/
1036 /* COULOMB ELECTROSTATICS */
1037 velec = _mm_mul_pd(qq02,rinv02);
1038 felec = _mm_mul_pd(velec,rinvsq02);
1042 /* Update vectorial force */
1043 fix0 = _mm_macc_pd(dx02,fscal,fix0);
1044 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
1045 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
1047 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
1048 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
1049 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
1051 /**************************
1052 * CALCULATE INTERACTIONS *
1053 **************************/
1055 /* COULOMB ELECTROSTATICS */
1056 velec = _mm_mul_pd(qq10,rinv10);
1057 felec = _mm_mul_pd(velec,rinvsq10);
1061 /* Update vectorial force */
1062 fix1 = _mm_macc_pd(dx10,fscal,fix1);
1063 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
1064 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
1066 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
1067 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
1068 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
1070 /**************************
1071 * CALCULATE INTERACTIONS *
1072 **************************/
1074 /* COULOMB ELECTROSTATICS */
1075 velec = _mm_mul_pd(qq11,rinv11);
1076 felec = _mm_mul_pd(velec,rinvsq11);
1080 /* Update vectorial force */
1081 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1082 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1083 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1085 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1086 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1087 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1089 /**************************
1090 * CALCULATE INTERACTIONS *
1091 **************************/
1093 /* COULOMB ELECTROSTATICS */
1094 velec = _mm_mul_pd(qq12,rinv12);
1095 felec = _mm_mul_pd(velec,rinvsq12);
1099 /* Update vectorial force */
1100 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1101 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1102 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1104 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1105 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1106 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1108 /**************************
1109 * CALCULATE INTERACTIONS *
1110 **************************/
1112 /* COULOMB ELECTROSTATICS */
1113 velec = _mm_mul_pd(qq20,rinv20);
1114 felec = _mm_mul_pd(velec,rinvsq20);
1118 /* Update vectorial force */
1119 fix2 = _mm_macc_pd(dx20,fscal,fix2);
1120 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
1121 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
1123 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
1124 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
1125 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
1127 /**************************
1128 * CALCULATE INTERACTIONS *
1129 **************************/
1131 /* COULOMB ELECTROSTATICS */
1132 velec = _mm_mul_pd(qq21,rinv21);
1133 felec = _mm_mul_pd(velec,rinvsq21);
1137 /* Update vectorial force */
1138 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1139 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1140 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1142 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1143 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1144 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1146 /**************************
1147 * CALCULATE INTERACTIONS *
1148 **************************/
1150 /* COULOMB ELECTROSTATICS */
1151 velec = _mm_mul_pd(qq22,rinv22);
1152 felec = _mm_mul_pd(velec,rinvsq22);
1156 /* Update vectorial force */
1157 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1158 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1159 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1161 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1162 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1163 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1165 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1167 /* Inner loop uses 270 flops */
1170 if(jidx<j_index_end)
1174 j_coord_offsetA = DIM*jnrA;
1176 /* load j atom coordinates */
1177 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1178 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1180 /* Calculate displacement vector */
1181 dx00 = _mm_sub_pd(ix0,jx0);
1182 dy00 = _mm_sub_pd(iy0,jy0);
1183 dz00 = _mm_sub_pd(iz0,jz0);
1184 dx01 = _mm_sub_pd(ix0,jx1);
1185 dy01 = _mm_sub_pd(iy0,jy1);
1186 dz01 = _mm_sub_pd(iz0,jz1);
1187 dx02 = _mm_sub_pd(ix0,jx2);
1188 dy02 = _mm_sub_pd(iy0,jy2);
1189 dz02 = _mm_sub_pd(iz0,jz2);
1190 dx10 = _mm_sub_pd(ix1,jx0);
1191 dy10 = _mm_sub_pd(iy1,jy0);
1192 dz10 = _mm_sub_pd(iz1,jz0);
1193 dx11 = _mm_sub_pd(ix1,jx1);
1194 dy11 = _mm_sub_pd(iy1,jy1);
1195 dz11 = _mm_sub_pd(iz1,jz1);
1196 dx12 = _mm_sub_pd(ix1,jx2);
1197 dy12 = _mm_sub_pd(iy1,jy2);
1198 dz12 = _mm_sub_pd(iz1,jz2);
1199 dx20 = _mm_sub_pd(ix2,jx0);
1200 dy20 = _mm_sub_pd(iy2,jy0);
1201 dz20 = _mm_sub_pd(iz2,jz0);
1202 dx21 = _mm_sub_pd(ix2,jx1);
1203 dy21 = _mm_sub_pd(iy2,jy1);
1204 dz21 = _mm_sub_pd(iz2,jz1);
1205 dx22 = _mm_sub_pd(ix2,jx2);
1206 dy22 = _mm_sub_pd(iy2,jy2);
1207 dz22 = _mm_sub_pd(iz2,jz2);
1209 /* Calculate squared distance and things based on it */
1210 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1211 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1212 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1213 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1214 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1215 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1216 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1217 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1218 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1220 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1221 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1222 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1223 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1224 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1225 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1226 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1227 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1228 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1230 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1231 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1232 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1233 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1234 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1235 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1236 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1237 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1238 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1240 fjx0 = _mm_setzero_pd();
1241 fjy0 = _mm_setzero_pd();
1242 fjz0 = _mm_setzero_pd();
1243 fjx1 = _mm_setzero_pd();
1244 fjy1 = _mm_setzero_pd();
1245 fjz1 = _mm_setzero_pd();
1246 fjx2 = _mm_setzero_pd();
1247 fjy2 = _mm_setzero_pd();
1248 fjz2 = _mm_setzero_pd();
1250 /**************************
1251 * CALCULATE INTERACTIONS *
1252 **************************/
1254 /* COULOMB ELECTROSTATICS */
1255 velec = _mm_mul_pd(qq00,rinv00);
1256 felec = _mm_mul_pd(velec,rinvsq00);
1260 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1262 /* Update vectorial force */
1263 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1264 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1265 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1267 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1268 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1269 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1271 /**************************
1272 * CALCULATE INTERACTIONS *
1273 **************************/
1275 /* COULOMB ELECTROSTATICS */
1276 velec = _mm_mul_pd(qq01,rinv01);
1277 felec = _mm_mul_pd(velec,rinvsq01);
1281 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1283 /* Update vectorial force */
1284 fix0 = _mm_macc_pd(dx01,fscal,fix0);
1285 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
1286 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
1288 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
1289 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
1290 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
1292 /**************************
1293 * CALCULATE INTERACTIONS *
1294 **************************/
1296 /* COULOMB ELECTROSTATICS */
1297 velec = _mm_mul_pd(qq02,rinv02);
1298 felec = _mm_mul_pd(velec,rinvsq02);
1302 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1304 /* Update vectorial force */
1305 fix0 = _mm_macc_pd(dx02,fscal,fix0);
1306 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
1307 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
1309 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
1310 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
1311 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
1313 /**************************
1314 * CALCULATE INTERACTIONS *
1315 **************************/
1317 /* COULOMB ELECTROSTATICS */
1318 velec = _mm_mul_pd(qq10,rinv10);
1319 felec = _mm_mul_pd(velec,rinvsq10);
1323 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1325 /* Update vectorial force */
1326 fix1 = _mm_macc_pd(dx10,fscal,fix1);
1327 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
1328 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
1330 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
1331 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
1332 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
1334 /**************************
1335 * CALCULATE INTERACTIONS *
1336 **************************/
1338 /* COULOMB ELECTROSTATICS */
1339 velec = _mm_mul_pd(qq11,rinv11);
1340 felec = _mm_mul_pd(velec,rinvsq11);
1344 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1346 /* Update vectorial force */
1347 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1348 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1349 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1351 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1352 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1353 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1355 /**************************
1356 * CALCULATE INTERACTIONS *
1357 **************************/
1359 /* COULOMB ELECTROSTATICS */
1360 velec = _mm_mul_pd(qq12,rinv12);
1361 felec = _mm_mul_pd(velec,rinvsq12);
1365 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1367 /* Update vectorial force */
1368 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1369 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1370 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1372 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1373 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1374 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1376 /**************************
1377 * CALCULATE INTERACTIONS *
1378 **************************/
1380 /* COULOMB ELECTROSTATICS */
1381 velec = _mm_mul_pd(qq20,rinv20);
1382 felec = _mm_mul_pd(velec,rinvsq20);
1386 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1388 /* Update vectorial force */
1389 fix2 = _mm_macc_pd(dx20,fscal,fix2);
1390 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
1391 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
1393 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
1394 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
1395 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
1397 /**************************
1398 * CALCULATE INTERACTIONS *
1399 **************************/
1401 /* COULOMB ELECTROSTATICS */
1402 velec = _mm_mul_pd(qq21,rinv21);
1403 felec = _mm_mul_pd(velec,rinvsq21);
1407 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1409 /* Update vectorial force */
1410 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1411 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1412 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1414 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1415 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1416 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1418 /**************************
1419 * CALCULATE INTERACTIONS *
1420 **************************/
1422 /* COULOMB ELECTROSTATICS */
1423 velec = _mm_mul_pd(qq22,rinv22);
1424 felec = _mm_mul_pd(velec,rinvsq22);
1428 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1430 /* Update vectorial force */
1431 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1432 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1433 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1435 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1436 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1437 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1439 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1441 /* Inner loop uses 270 flops */
1444 /* End of innermost loop */
1446 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1447 f+i_coord_offset,fshift+i_shift_offset);
1449 /* Increment number of inner iterations */
1450 inneriter += j_index_end - j_index_start;
1452 /* Outer loop uses 18 flops */
1455 /* Increment number of outer iterations */
1458 /* Update outer/inner flops */
1460 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*270);