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_ElecRFCut_VdwNone_GeomW3W3_VF_avx_128_fma_double
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: None
40 * Geometry: Water3-Water3
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRFCut_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;
106 krf = _mm_set1_pd(fr->ic->k_rf);
107 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
108 crf = _mm_set1_pd(fr->ic->c_rf);
110 /* Setup water-specific parameters */
111 inr = nlist->iinr[0];
112 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
113 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
114 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
116 jq0 = _mm_set1_pd(charge[inr+0]);
117 jq1 = _mm_set1_pd(charge[inr+1]);
118 jq2 = _mm_set1_pd(charge[inr+2]);
119 qq00 = _mm_mul_pd(iq0,jq0);
120 qq01 = _mm_mul_pd(iq0,jq1);
121 qq02 = _mm_mul_pd(iq0,jq2);
122 qq10 = _mm_mul_pd(iq1,jq0);
123 qq11 = _mm_mul_pd(iq1,jq1);
124 qq12 = _mm_mul_pd(iq1,jq2);
125 qq20 = _mm_mul_pd(iq2,jq0);
126 qq21 = _mm_mul_pd(iq2,jq1);
127 qq22 = _mm_mul_pd(iq2,jq2);
129 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
130 rcutoff_scalar = fr->rcoulomb;
131 rcutoff = _mm_set1_pd(rcutoff_scalar);
132 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
134 /* Avoid stupid compiler warnings */
142 /* Start outer loop over neighborlists */
143 for(iidx=0; iidx<nri; iidx++)
145 /* Load shift vector for this list */
146 i_shift_offset = DIM*shiftidx[iidx];
148 /* Load limits for loop over neighbors */
149 j_index_start = jindex[iidx];
150 j_index_end = jindex[iidx+1];
152 /* Get outer coordinate index */
154 i_coord_offset = DIM*inr;
156 /* Load i particle coords and add shift vector */
157 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
158 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
160 fix0 = _mm_setzero_pd();
161 fiy0 = _mm_setzero_pd();
162 fiz0 = _mm_setzero_pd();
163 fix1 = _mm_setzero_pd();
164 fiy1 = _mm_setzero_pd();
165 fiz1 = _mm_setzero_pd();
166 fix2 = _mm_setzero_pd();
167 fiy2 = _mm_setzero_pd();
168 fiz2 = _mm_setzero_pd();
170 /* Reset potential sums */
171 velecsum = _mm_setzero_pd();
173 /* Start inner kernel loop */
174 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
177 /* Get j neighbor index, and coordinate index */
180 j_coord_offsetA = DIM*jnrA;
181 j_coord_offsetB = DIM*jnrB;
183 /* load j atom coordinates */
184 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
185 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
187 /* Calculate displacement vector */
188 dx00 = _mm_sub_pd(ix0,jx0);
189 dy00 = _mm_sub_pd(iy0,jy0);
190 dz00 = _mm_sub_pd(iz0,jz0);
191 dx01 = _mm_sub_pd(ix0,jx1);
192 dy01 = _mm_sub_pd(iy0,jy1);
193 dz01 = _mm_sub_pd(iz0,jz1);
194 dx02 = _mm_sub_pd(ix0,jx2);
195 dy02 = _mm_sub_pd(iy0,jy2);
196 dz02 = _mm_sub_pd(iz0,jz2);
197 dx10 = _mm_sub_pd(ix1,jx0);
198 dy10 = _mm_sub_pd(iy1,jy0);
199 dz10 = _mm_sub_pd(iz1,jz0);
200 dx11 = _mm_sub_pd(ix1,jx1);
201 dy11 = _mm_sub_pd(iy1,jy1);
202 dz11 = _mm_sub_pd(iz1,jz1);
203 dx12 = _mm_sub_pd(ix1,jx2);
204 dy12 = _mm_sub_pd(iy1,jy2);
205 dz12 = _mm_sub_pd(iz1,jz2);
206 dx20 = _mm_sub_pd(ix2,jx0);
207 dy20 = _mm_sub_pd(iy2,jy0);
208 dz20 = _mm_sub_pd(iz2,jz0);
209 dx21 = _mm_sub_pd(ix2,jx1);
210 dy21 = _mm_sub_pd(iy2,jy1);
211 dz21 = _mm_sub_pd(iz2,jz1);
212 dx22 = _mm_sub_pd(ix2,jx2);
213 dy22 = _mm_sub_pd(iy2,jy2);
214 dz22 = _mm_sub_pd(iz2,jz2);
216 /* Calculate squared distance and things based on it */
217 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
218 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
219 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
220 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
221 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
222 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
223 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
224 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
225 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
227 rinv00 = gmx_mm_invsqrt_pd(rsq00);
228 rinv01 = gmx_mm_invsqrt_pd(rsq01);
229 rinv02 = gmx_mm_invsqrt_pd(rsq02);
230 rinv10 = gmx_mm_invsqrt_pd(rsq10);
231 rinv11 = gmx_mm_invsqrt_pd(rsq11);
232 rinv12 = gmx_mm_invsqrt_pd(rsq12);
233 rinv20 = gmx_mm_invsqrt_pd(rsq20);
234 rinv21 = gmx_mm_invsqrt_pd(rsq21);
235 rinv22 = gmx_mm_invsqrt_pd(rsq22);
237 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
238 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
239 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
240 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
241 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
242 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
243 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
244 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
245 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
247 fjx0 = _mm_setzero_pd();
248 fjy0 = _mm_setzero_pd();
249 fjz0 = _mm_setzero_pd();
250 fjx1 = _mm_setzero_pd();
251 fjy1 = _mm_setzero_pd();
252 fjz1 = _mm_setzero_pd();
253 fjx2 = _mm_setzero_pd();
254 fjy2 = _mm_setzero_pd();
255 fjz2 = _mm_setzero_pd();
257 /**************************
258 * CALCULATE INTERACTIONS *
259 **************************/
261 if (gmx_mm_any_lt(rsq00,rcutoff2))
264 /* REACTION-FIELD ELECTROSTATICS */
265 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_macc_pd(krf,rsq00,rinv00),crf));
266 felec = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
268 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
270 /* Update potential sum for this i atom from the interaction with this j atom. */
271 velec = _mm_and_pd(velec,cutoff_mask);
272 velecsum = _mm_add_pd(velecsum,velec);
276 fscal = _mm_and_pd(fscal,cutoff_mask);
278 /* Update vectorial force */
279 fix0 = _mm_macc_pd(dx00,fscal,fix0);
280 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
281 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
283 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
284 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
285 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
289 /**************************
290 * CALCULATE INTERACTIONS *
291 **************************/
293 if (gmx_mm_any_lt(rsq01,rcutoff2))
296 /* REACTION-FIELD ELECTROSTATICS */
297 velec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_macc_pd(krf,rsq01,rinv01),crf));
298 felec = _mm_mul_pd(qq01,_mm_msub_pd(rinv01,rinvsq01,krf2));
300 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
302 /* Update potential sum for this i atom from the interaction with this j atom. */
303 velec = _mm_and_pd(velec,cutoff_mask);
304 velecsum = _mm_add_pd(velecsum,velec);
308 fscal = _mm_and_pd(fscal,cutoff_mask);
310 /* Update vectorial force */
311 fix0 = _mm_macc_pd(dx01,fscal,fix0);
312 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
313 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
315 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
316 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
317 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
321 /**************************
322 * CALCULATE INTERACTIONS *
323 **************************/
325 if (gmx_mm_any_lt(rsq02,rcutoff2))
328 /* REACTION-FIELD ELECTROSTATICS */
329 velec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_macc_pd(krf,rsq02,rinv02),crf));
330 felec = _mm_mul_pd(qq02,_mm_msub_pd(rinv02,rinvsq02,krf2));
332 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
334 /* Update potential sum for this i atom from the interaction with this j atom. */
335 velec = _mm_and_pd(velec,cutoff_mask);
336 velecsum = _mm_add_pd(velecsum,velec);
340 fscal = _mm_and_pd(fscal,cutoff_mask);
342 /* Update vectorial force */
343 fix0 = _mm_macc_pd(dx02,fscal,fix0);
344 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
345 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
347 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
348 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
349 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
353 /**************************
354 * CALCULATE INTERACTIONS *
355 **************************/
357 if (gmx_mm_any_lt(rsq10,rcutoff2))
360 /* REACTION-FIELD ELECTROSTATICS */
361 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
362 felec = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
364 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
366 /* Update potential sum for this i atom from the interaction with this j atom. */
367 velec = _mm_and_pd(velec,cutoff_mask);
368 velecsum = _mm_add_pd(velecsum,velec);
372 fscal = _mm_and_pd(fscal,cutoff_mask);
374 /* Update vectorial force */
375 fix1 = _mm_macc_pd(dx10,fscal,fix1);
376 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
377 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
379 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
380 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
381 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
385 /**************************
386 * CALCULATE INTERACTIONS *
387 **************************/
389 if (gmx_mm_any_lt(rsq11,rcutoff2))
392 /* REACTION-FIELD ELECTROSTATICS */
393 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_macc_pd(krf,rsq11,rinv11),crf));
394 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
396 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
398 /* Update potential sum for this i atom from the interaction with this j atom. */
399 velec = _mm_and_pd(velec,cutoff_mask);
400 velecsum = _mm_add_pd(velecsum,velec);
404 fscal = _mm_and_pd(fscal,cutoff_mask);
406 /* Update vectorial force */
407 fix1 = _mm_macc_pd(dx11,fscal,fix1);
408 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
409 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
411 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
412 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
413 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
417 /**************************
418 * CALCULATE INTERACTIONS *
419 **************************/
421 if (gmx_mm_any_lt(rsq12,rcutoff2))
424 /* REACTION-FIELD ELECTROSTATICS */
425 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_macc_pd(krf,rsq12,rinv12),crf));
426 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
428 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
430 /* Update potential sum for this i atom from the interaction with this j atom. */
431 velec = _mm_and_pd(velec,cutoff_mask);
432 velecsum = _mm_add_pd(velecsum,velec);
436 fscal = _mm_and_pd(fscal,cutoff_mask);
438 /* Update vectorial force */
439 fix1 = _mm_macc_pd(dx12,fscal,fix1);
440 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
441 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
443 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
444 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
445 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
449 /**************************
450 * CALCULATE INTERACTIONS *
451 **************************/
453 if (gmx_mm_any_lt(rsq20,rcutoff2))
456 /* REACTION-FIELD ELECTROSTATICS */
457 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
458 felec = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
460 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
462 /* Update potential sum for this i atom from the interaction with this j atom. */
463 velec = _mm_and_pd(velec,cutoff_mask);
464 velecsum = _mm_add_pd(velecsum,velec);
468 fscal = _mm_and_pd(fscal,cutoff_mask);
470 /* Update vectorial force */
471 fix2 = _mm_macc_pd(dx20,fscal,fix2);
472 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
473 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
475 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
476 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
477 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
481 /**************************
482 * CALCULATE INTERACTIONS *
483 **************************/
485 if (gmx_mm_any_lt(rsq21,rcutoff2))
488 /* REACTION-FIELD ELECTROSTATICS */
489 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_macc_pd(krf,rsq21,rinv21),crf));
490 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
492 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
494 /* Update potential sum for this i atom from the interaction with this j atom. */
495 velec = _mm_and_pd(velec,cutoff_mask);
496 velecsum = _mm_add_pd(velecsum,velec);
500 fscal = _mm_and_pd(fscal,cutoff_mask);
502 /* Update vectorial force */
503 fix2 = _mm_macc_pd(dx21,fscal,fix2);
504 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
505 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
507 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
508 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
509 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
513 /**************************
514 * CALCULATE INTERACTIONS *
515 **************************/
517 if (gmx_mm_any_lt(rsq22,rcutoff2))
520 /* REACTION-FIELD ELECTROSTATICS */
521 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_macc_pd(krf,rsq22,rinv22),crf));
522 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
524 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
526 /* Update potential sum for this i atom from the interaction with this j atom. */
527 velec = _mm_and_pd(velec,cutoff_mask);
528 velecsum = _mm_add_pd(velecsum,velec);
532 fscal = _mm_and_pd(fscal,cutoff_mask);
534 /* Update vectorial force */
535 fix2 = _mm_macc_pd(dx22,fscal,fix2);
536 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
537 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
539 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
540 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
541 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
545 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
547 /* Inner loop uses 351 flops */
554 j_coord_offsetA = DIM*jnrA;
556 /* load j atom coordinates */
557 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
558 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
560 /* Calculate displacement vector */
561 dx00 = _mm_sub_pd(ix0,jx0);
562 dy00 = _mm_sub_pd(iy0,jy0);
563 dz00 = _mm_sub_pd(iz0,jz0);
564 dx01 = _mm_sub_pd(ix0,jx1);
565 dy01 = _mm_sub_pd(iy0,jy1);
566 dz01 = _mm_sub_pd(iz0,jz1);
567 dx02 = _mm_sub_pd(ix0,jx2);
568 dy02 = _mm_sub_pd(iy0,jy2);
569 dz02 = _mm_sub_pd(iz0,jz2);
570 dx10 = _mm_sub_pd(ix1,jx0);
571 dy10 = _mm_sub_pd(iy1,jy0);
572 dz10 = _mm_sub_pd(iz1,jz0);
573 dx11 = _mm_sub_pd(ix1,jx1);
574 dy11 = _mm_sub_pd(iy1,jy1);
575 dz11 = _mm_sub_pd(iz1,jz1);
576 dx12 = _mm_sub_pd(ix1,jx2);
577 dy12 = _mm_sub_pd(iy1,jy2);
578 dz12 = _mm_sub_pd(iz1,jz2);
579 dx20 = _mm_sub_pd(ix2,jx0);
580 dy20 = _mm_sub_pd(iy2,jy0);
581 dz20 = _mm_sub_pd(iz2,jz0);
582 dx21 = _mm_sub_pd(ix2,jx1);
583 dy21 = _mm_sub_pd(iy2,jy1);
584 dz21 = _mm_sub_pd(iz2,jz1);
585 dx22 = _mm_sub_pd(ix2,jx2);
586 dy22 = _mm_sub_pd(iy2,jy2);
587 dz22 = _mm_sub_pd(iz2,jz2);
589 /* Calculate squared distance and things based on it */
590 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
591 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
592 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
593 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
594 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
595 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
596 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
597 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
598 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
600 rinv00 = gmx_mm_invsqrt_pd(rsq00);
601 rinv01 = gmx_mm_invsqrt_pd(rsq01);
602 rinv02 = gmx_mm_invsqrt_pd(rsq02);
603 rinv10 = gmx_mm_invsqrt_pd(rsq10);
604 rinv11 = gmx_mm_invsqrt_pd(rsq11);
605 rinv12 = gmx_mm_invsqrt_pd(rsq12);
606 rinv20 = gmx_mm_invsqrt_pd(rsq20);
607 rinv21 = gmx_mm_invsqrt_pd(rsq21);
608 rinv22 = gmx_mm_invsqrt_pd(rsq22);
610 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
611 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
612 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
613 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
614 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
615 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
616 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
617 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
618 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
620 fjx0 = _mm_setzero_pd();
621 fjy0 = _mm_setzero_pd();
622 fjz0 = _mm_setzero_pd();
623 fjx1 = _mm_setzero_pd();
624 fjy1 = _mm_setzero_pd();
625 fjz1 = _mm_setzero_pd();
626 fjx2 = _mm_setzero_pd();
627 fjy2 = _mm_setzero_pd();
628 fjz2 = _mm_setzero_pd();
630 /**************************
631 * CALCULATE INTERACTIONS *
632 **************************/
634 if (gmx_mm_any_lt(rsq00,rcutoff2))
637 /* REACTION-FIELD ELECTROSTATICS */
638 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_macc_pd(krf,rsq00,rinv00),crf));
639 felec = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
641 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
643 /* Update potential sum for this i atom from the interaction with this j atom. */
644 velec = _mm_and_pd(velec,cutoff_mask);
645 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
646 velecsum = _mm_add_pd(velecsum,velec);
650 fscal = _mm_and_pd(fscal,cutoff_mask);
652 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
654 /* Update vectorial force */
655 fix0 = _mm_macc_pd(dx00,fscal,fix0);
656 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
657 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
659 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
660 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
661 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
665 /**************************
666 * CALCULATE INTERACTIONS *
667 **************************/
669 if (gmx_mm_any_lt(rsq01,rcutoff2))
672 /* REACTION-FIELD ELECTROSTATICS */
673 velec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_macc_pd(krf,rsq01,rinv01),crf));
674 felec = _mm_mul_pd(qq01,_mm_msub_pd(rinv01,rinvsq01,krf2));
676 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
678 /* Update potential sum for this i atom from the interaction with this j atom. */
679 velec = _mm_and_pd(velec,cutoff_mask);
680 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
681 velecsum = _mm_add_pd(velecsum,velec);
685 fscal = _mm_and_pd(fscal,cutoff_mask);
687 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
689 /* Update vectorial force */
690 fix0 = _mm_macc_pd(dx01,fscal,fix0);
691 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
692 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
694 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
695 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
696 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
700 /**************************
701 * CALCULATE INTERACTIONS *
702 **************************/
704 if (gmx_mm_any_lt(rsq02,rcutoff2))
707 /* REACTION-FIELD ELECTROSTATICS */
708 velec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_macc_pd(krf,rsq02,rinv02),crf));
709 felec = _mm_mul_pd(qq02,_mm_msub_pd(rinv02,rinvsq02,krf2));
711 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
713 /* Update potential sum for this i atom from the interaction with this j atom. */
714 velec = _mm_and_pd(velec,cutoff_mask);
715 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
716 velecsum = _mm_add_pd(velecsum,velec);
720 fscal = _mm_and_pd(fscal,cutoff_mask);
722 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
724 /* Update vectorial force */
725 fix0 = _mm_macc_pd(dx02,fscal,fix0);
726 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
727 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
729 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
730 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
731 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
735 /**************************
736 * CALCULATE INTERACTIONS *
737 **************************/
739 if (gmx_mm_any_lt(rsq10,rcutoff2))
742 /* REACTION-FIELD ELECTROSTATICS */
743 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
744 felec = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
746 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
748 /* Update potential sum for this i atom from the interaction with this j atom. */
749 velec = _mm_and_pd(velec,cutoff_mask);
750 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
751 velecsum = _mm_add_pd(velecsum,velec);
755 fscal = _mm_and_pd(fscal,cutoff_mask);
757 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
759 /* Update vectorial force */
760 fix1 = _mm_macc_pd(dx10,fscal,fix1);
761 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
762 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
764 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
765 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
766 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
770 /**************************
771 * CALCULATE INTERACTIONS *
772 **************************/
774 if (gmx_mm_any_lt(rsq11,rcutoff2))
777 /* REACTION-FIELD ELECTROSTATICS */
778 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_macc_pd(krf,rsq11,rinv11),crf));
779 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
781 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
783 /* Update potential sum for this i atom from the interaction with this j atom. */
784 velec = _mm_and_pd(velec,cutoff_mask);
785 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
786 velecsum = _mm_add_pd(velecsum,velec);
790 fscal = _mm_and_pd(fscal,cutoff_mask);
792 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
794 /* Update vectorial force */
795 fix1 = _mm_macc_pd(dx11,fscal,fix1);
796 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
797 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
799 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
800 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
801 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
805 /**************************
806 * CALCULATE INTERACTIONS *
807 **************************/
809 if (gmx_mm_any_lt(rsq12,rcutoff2))
812 /* REACTION-FIELD ELECTROSTATICS */
813 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_macc_pd(krf,rsq12,rinv12),crf));
814 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
816 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
818 /* Update potential sum for this i atom from the interaction with this j atom. */
819 velec = _mm_and_pd(velec,cutoff_mask);
820 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
821 velecsum = _mm_add_pd(velecsum,velec);
825 fscal = _mm_and_pd(fscal,cutoff_mask);
827 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
829 /* Update vectorial force */
830 fix1 = _mm_macc_pd(dx12,fscal,fix1);
831 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
832 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
834 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
835 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
836 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
840 /**************************
841 * CALCULATE INTERACTIONS *
842 **************************/
844 if (gmx_mm_any_lt(rsq20,rcutoff2))
847 /* REACTION-FIELD ELECTROSTATICS */
848 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
849 felec = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
851 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
853 /* Update potential sum for this i atom from the interaction with this j atom. */
854 velec = _mm_and_pd(velec,cutoff_mask);
855 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
856 velecsum = _mm_add_pd(velecsum,velec);
860 fscal = _mm_and_pd(fscal,cutoff_mask);
862 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
864 /* Update vectorial force */
865 fix2 = _mm_macc_pd(dx20,fscal,fix2);
866 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
867 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
869 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
870 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
871 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
875 /**************************
876 * CALCULATE INTERACTIONS *
877 **************************/
879 if (gmx_mm_any_lt(rsq21,rcutoff2))
882 /* REACTION-FIELD ELECTROSTATICS */
883 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_macc_pd(krf,rsq21,rinv21),crf));
884 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
886 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
888 /* Update potential sum for this i atom from the interaction with this j atom. */
889 velec = _mm_and_pd(velec,cutoff_mask);
890 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
891 velecsum = _mm_add_pd(velecsum,velec);
895 fscal = _mm_and_pd(fscal,cutoff_mask);
897 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
899 /* Update vectorial force */
900 fix2 = _mm_macc_pd(dx21,fscal,fix2);
901 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
902 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
904 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
905 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
906 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
910 /**************************
911 * CALCULATE INTERACTIONS *
912 **************************/
914 if (gmx_mm_any_lt(rsq22,rcutoff2))
917 /* REACTION-FIELD ELECTROSTATICS */
918 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_macc_pd(krf,rsq22,rinv22),crf));
919 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
921 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
923 /* Update potential sum for this i atom from the interaction with this j atom. */
924 velec = _mm_and_pd(velec,cutoff_mask);
925 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
926 velecsum = _mm_add_pd(velecsum,velec);
930 fscal = _mm_and_pd(fscal,cutoff_mask);
932 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
934 /* Update vectorial force */
935 fix2 = _mm_macc_pd(dx22,fscal,fix2);
936 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
937 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
939 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
940 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
941 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
945 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
947 /* Inner loop uses 351 flops */
950 /* End of innermost loop */
952 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
953 f+i_coord_offset,fshift+i_shift_offset);
956 /* Update potential energies */
957 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
959 /* Increment number of inner iterations */
960 inneriter += j_index_end - j_index_start;
962 /* Outer loop uses 19 flops */
965 /* Increment number of outer iterations */
968 /* Update outer/inner flops */
970 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*351);
973 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwNone_GeomW3W3_F_avx_128_fma_double
974 * Electrostatics interaction: ReactionField
975 * VdW interaction: None
976 * Geometry: Water3-Water3
977 * Calculate force/pot: Force
980 nb_kernel_ElecRFCut_VdwNone_GeomW3W3_F_avx_128_fma_double
981 (t_nblist * gmx_restrict nlist,
982 rvec * gmx_restrict xx,
983 rvec * gmx_restrict ff,
984 t_forcerec * gmx_restrict fr,
985 t_mdatoms * gmx_restrict mdatoms,
986 nb_kernel_data_t * gmx_restrict kernel_data,
987 t_nrnb * gmx_restrict nrnb)
989 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
990 * just 0 for non-waters.
991 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
992 * jnr indices corresponding to data put in the four positions in the SIMD register.
994 int i_shift_offset,i_coord_offset,outeriter,inneriter;
995 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
997 int j_coord_offsetA,j_coord_offsetB;
998 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1000 real *shiftvec,*fshift,*x,*f;
1001 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1003 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1005 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1007 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1008 int vdwjidx0A,vdwjidx0B;
1009 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1010 int vdwjidx1A,vdwjidx1B;
1011 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1012 int vdwjidx2A,vdwjidx2B;
1013 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1014 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1015 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1016 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1017 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1018 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1019 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1020 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1021 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1022 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1023 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1025 __m128d dummy_mask,cutoff_mask;
1026 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1027 __m128d one = _mm_set1_pd(1.0);
1028 __m128d two = _mm_set1_pd(2.0);
1034 jindex = nlist->jindex;
1036 shiftidx = nlist->shift;
1038 shiftvec = fr->shift_vec[0];
1039 fshift = fr->fshift[0];
1040 facel = _mm_set1_pd(fr->epsfac);
1041 charge = mdatoms->chargeA;
1042 krf = _mm_set1_pd(fr->ic->k_rf);
1043 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
1044 crf = _mm_set1_pd(fr->ic->c_rf);
1046 /* Setup water-specific parameters */
1047 inr = nlist->iinr[0];
1048 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1049 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1050 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1052 jq0 = _mm_set1_pd(charge[inr+0]);
1053 jq1 = _mm_set1_pd(charge[inr+1]);
1054 jq2 = _mm_set1_pd(charge[inr+2]);
1055 qq00 = _mm_mul_pd(iq0,jq0);
1056 qq01 = _mm_mul_pd(iq0,jq1);
1057 qq02 = _mm_mul_pd(iq0,jq2);
1058 qq10 = _mm_mul_pd(iq1,jq0);
1059 qq11 = _mm_mul_pd(iq1,jq1);
1060 qq12 = _mm_mul_pd(iq1,jq2);
1061 qq20 = _mm_mul_pd(iq2,jq0);
1062 qq21 = _mm_mul_pd(iq2,jq1);
1063 qq22 = _mm_mul_pd(iq2,jq2);
1065 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1066 rcutoff_scalar = fr->rcoulomb;
1067 rcutoff = _mm_set1_pd(rcutoff_scalar);
1068 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
1070 /* Avoid stupid compiler warnings */
1072 j_coord_offsetA = 0;
1073 j_coord_offsetB = 0;
1078 /* Start outer loop over neighborlists */
1079 for(iidx=0; iidx<nri; iidx++)
1081 /* Load shift vector for this list */
1082 i_shift_offset = DIM*shiftidx[iidx];
1084 /* Load limits for loop over neighbors */
1085 j_index_start = jindex[iidx];
1086 j_index_end = jindex[iidx+1];
1088 /* Get outer coordinate index */
1090 i_coord_offset = DIM*inr;
1092 /* Load i particle coords and add shift vector */
1093 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1094 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1096 fix0 = _mm_setzero_pd();
1097 fiy0 = _mm_setzero_pd();
1098 fiz0 = _mm_setzero_pd();
1099 fix1 = _mm_setzero_pd();
1100 fiy1 = _mm_setzero_pd();
1101 fiz1 = _mm_setzero_pd();
1102 fix2 = _mm_setzero_pd();
1103 fiy2 = _mm_setzero_pd();
1104 fiz2 = _mm_setzero_pd();
1106 /* Start inner kernel loop */
1107 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1110 /* Get j neighbor index, and coordinate index */
1112 jnrB = jjnr[jidx+1];
1113 j_coord_offsetA = DIM*jnrA;
1114 j_coord_offsetB = DIM*jnrB;
1116 /* load j atom coordinates */
1117 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1118 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1120 /* Calculate displacement vector */
1121 dx00 = _mm_sub_pd(ix0,jx0);
1122 dy00 = _mm_sub_pd(iy0,jy0);
1123 dz00 = _mm_sub_pd(iz0,jz0);
1124 dx01 = _mm_sub_pd(ix0,jx1);
1125 dy01 = _mm_sub_pd(iy0,jy1);
1126 dz01 = _mm_sub_pd(iz0,jz1);
1127 dx02 = _mm_sub_pd(ix0,jx2);
1128 dy02 = _mm_sub_pd(iy0,jy2);
1129 dz02 = _mm_sub_pd(iz0,jz2);
1130 dx10 = _mm_sub_pd(ix1,jx0);
1131 dy10 = _mm_sub_pd(iy1,jy0);
1132 dz10 = _mm_sub_pd(iz1,jz0);
1133 dx11 = _mm_sub_pd(ix1,jx1);
1134 dy11 = _mm_sub_pd(iy1,jy1);
1135 dz11 = _mm_sub_pd(iz1,jz1);
1136 dx12 = _mm_sub_pd(ix1,jx2);
1137 dy12 = _mm_sub_pd(iy1,jy2);
1138 dz12 = _mm_sub_pd(iz1,jz2);
1139 dx20 = _mm_sub_pd(ix2,jx0);
1140 dy20 = _mm_sub_pd(iy2,jy0);
1141 dz20 = _mm_sub_pd(iz2,jz0);
1142 dx21 = _mm_sub_pd(ix2,jx1);
1143 dy21 = _mm_sub_pd(iy2,jy1);
1144 dz21 = _mm_sub_pd(iz2,jz1);
1145 dx22 = _mm_sub_pd(ix2,jx2);
1146 dy22 = _mm_sub_pd(iy2,jy2);
1147 dz22 = _mm_sub_pd(iz2,jz2);
1149 /* Calculate squared distance and things based on it */
1150 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1151 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1152 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1153 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1154 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1155 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1156 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1157 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1158 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1160 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1161 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1162 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1163 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1164 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1165 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1166 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1167 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1168 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1170 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1171 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1172 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1173 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1174 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1175 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1176 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1177 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1178 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1180 fjx0 = _mm_setzero_pd();
1181 fjy0 = _mm_setzero_pd();
1182 fjz0 = _mm_setzero_pd();
1183 fjx1 = _mm_setzero_pd();
1184 fjy1 = _mm_setzero_pd();
1185 fjz1 = _mm_setzero_pd();
1186 fjx2 = _mm_setzero_pd();
1187 fjy2 = _mm_setzero_pd();
1188 fjz2 = _mm_setzero_pd();
1190 /**************************
1191 * CALCULATE INTERACTIONS *
1192 **************************/
1194 if (gmx_mm_any_lt(rsq00,rcutoff2))
1197 /* REACTION-FIELD ELECTROSTATICS */
1198 felec = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
1200 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1204 fscal = _mm_and_pd(fscal,cutoff_mask);
1206 /* Update vectorial force */
1207 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1208 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1209 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1211 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1212 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1213 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1217 /**************************
1218 * CALCULATE INTERACTIONS *
1219 **************************/
1221 if (gmx_mm_any_lt(rsq01,rcutoff2))
1224 /* REACTION-FIELD ELECTROSTATICS */
1225 felec = _mm_mul_pd(qq01,_mm_msub_pd(rinv01,rinvsq01,krf2));
1227 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
1231 fscal = _mm_and_pd(fscal,cutoff_mask);
1233 /* Update vectorial force */
1234 fix0 = _mm_macc_pd(dx01,fscal,fix0);
1235 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
1236 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
1238 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
1239 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
1240 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
1244 /**************************
1245 * CALCULATE INTERACTIONS *
1246 **************************/
1248 if (gmx_mm_any_lt(rsq02,rcutoff2))
1251 /* REACTION-FIELD ELECTROSTATICS */
1252 felec = _mm_mul_pd(qq02,_mm_msub_pd(rinv02,rinvsq02,krf2));
1254 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
1258 fscal = _mm_and_pd(fscal,cutoff_mask);
1260 /* Update vectorial force */
1261 fix0 = _mm_macc_pd(dx02,fscal,fix0);
1262 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
1263 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
1265 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
1266 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
1267 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
1271 /**************************
1272 * CALCULATE INTERACTIONS *
1273 **************************/
1275 if (gmx_mm_any_lt(rsq10,rcutoff2))
1278 /* REACTION-FIELD ELECTROSTATICS */
1279 felec = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
1281 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1285 fscal = _mm_and_pd(fscal,cutoff_mask);
1287 /* Update vectorial force */
1288 fix1 = _mm_macc_pd(dx10,fscal,fix1);
1289 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
1290 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
1292 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
1293 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
1294 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
1298 /**************************
1299 * CALCULATE INTERACTIONS *
1300 **************************/
1302 if (gmx_mm_any_lt(rsq11,rcutoff2))
1305 /* REACTION-FIELD ELECTROSTATICS */
1306 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
1308 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1312 fscal = _mm_and_pd(fscal,cutoff_mask);
1314 /* Update vectorial force */
1315 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1316 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1317 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1319 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1320 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1321 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1325 /**************************
1326 * CALCULATE INTERACTIONS *
1327 **************************/
1329 if (gmx_mm_any_lt(rsq12,rcutoff2))
1332 /* REACTION-FIELD ELECTROSTATICS */
1333 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
1335 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1339 fscal = _mm_and_pd(fscal,cutoff_mask);
1341 /* Update vectorial force */
1342 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1343 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1344 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1346 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1347 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1348 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1352 /**************************
1353 * CALCULATE INTERACTIONS *
1354 **************************/
1356 if (gmx_mm_any_lt(rsq20,rcutoff2))
1359 /* REACTION-FIELD ELECTROSTATICS */
1360 felec = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
1362 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1366 fscal = _mm_and_pd(fscal,cutoff_mask);
1368 /* Update vectorial force */
1369 fix2 = _mm_macc_pd(dx20,fscal,fix2);
1370 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
1371 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
1373 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
1374 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
1375 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
1379 /**************************
1380 * CALCULATE INTERACTIONS *
1381 **************************/
1383 if (gmx_mm_any_lt(rsq21,rcutoff2))
1386 /* REACTION-FIELD ELECTROSTATICS */
1387 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
1389 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1393 fscal = _mm_and_pd(fscal,cutoff_mask);
1395 /* Update vectorial force */
1396 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1397 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1398 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1400 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1401 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1402 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1406 /**************************
1407 * CALCULATE INTERACTIONS *
1408 **************************/
1410 if (gmx_mm_any_lt(rsq22,rcutoff2))
1413 /* REACTION-FIELD ELECTROSTATICS */
1414 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
1416 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1420 fscal = _mm_and_pd(fscal,cutoff_mask);
1422 /* Update vectorial force */
1423 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1424 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1425 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1427 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1428 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1429 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1433 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1435 /* Inner loop uses 297 flops */
1438 if(jidx<j_index_end)
1442 j_coord_offsetA = DIM*jnrA;
1444 /* load j atom coordinates */
1445 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1446 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1448 /* Calculate displacement vector */
1449 dx00 = _mm_sub_pd(ix0,jx0);
1450 dy00 = _mm_sub_pd(iy0,jy0);
1451 dz00 = _mm_sub_pd(iz0,jz0);
1452 dx01 = _mm_sub_pd(ix0,jx1);
1453 dy01 = _mm_sub_pd(iy0,jy1);
1454 dz01 = _mm_sub_pd(iz0,jz1);
1455 dx02 = _mm_sub_pd(ix0,jx2);
1456 dy02 = _mm_sub_pd(iy0,jy2);
1457 dz02 = _mm_sub_pd(iz0,jz2);
1458 dx10 = _mm_sub_pd(ix1,jx0);
1459 dy10 = _mm_sub_pd(iy1,jy0);
1460 dz10 = _mm_sub_pd(iz1,jz0);
1461 dx11 = _mm_sub_pd(ix1,jx1);
1462 dy11 = _mm_sub_pd(iy1,jy1);
1463 dz11 = _mm_sub_pd(iz1,jz1);
1464 dx12 = _mm_sub_pd(ix1,jx2);
1465 dy12 = _mm_sub_pd(iy1,jy2);
1466 dz12 = _mm_sub_pd(iz1,jz2);
1467 dx20 = _mm_sub_pd(ix2,jx0);
1468 dy20 = _mm_sub_pd(iy2,jy0);
1469 dz20 = _mm_sub_pd(iz2,jz0);
1470 dx21 = _mm_sub_pd(ix2,jx1);
1471 dy21 = _mm_sub_pd(iy2,jy1);
1472 dz21 = _mm_sub_pd(iz2,jz1);
1473 dx22 = _mm_sub_pd(ix2,jx2);
1474 dy22 = _mm_sub_pd(iy2,jy2);
1475 dz22 = _mm_sub_pd(iz2,jz2);
1477 /* Calculate squared distance and things based on it */
1478 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1479 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1480 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1481 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1482 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1483 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1484 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1485 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1486 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1488 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1489 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1490 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1491 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1492 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1493 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1494 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1495 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1496 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1498 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1499 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1500 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1501 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1502 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1503 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1504 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1505 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1506 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1508 fjx0 = _mm_setzero_pd();
1509 fjy0 = _mm_setzero_pd();
1510 fjz0 = _mm_setzero_pd();
1511 fjx1 = _mm_setzero_pd();
1512 fjy1 = _mm_setzero_pd();
1513 fjz1 = _mm_setzero_pd();
1514 fjx2 = _mm_setzero_pd();
1515 fjy2 = _mm_setzero_pd();
1516 fjz2 = _mm_setzero_pd();
1518 /**************************
1519 * CALCULATE INTERACTIONS *
1520 **************************/
1522 if (gmx_mm_any_lt(rsq00,rcutoff2))
1525 /* REACTION-FIELD ELECTROSTATICS */
1526 felec = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
1528 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1532 fscal = _mm_and_pd(fscal,cutoff_mask);
1534 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1536 /* Update vectorial force */
1537 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1538 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1539 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1541 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1542 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1543 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1547 /**************************
1548 * CALCULATE INTERACTIONS *
1549 **************************/
1551 if (gmx_mm_any_lt(rsq01,rcutoff2))
1554 /* REACTION-FIELD ELECTROSTATICS */
1555 felec = _mm_mul_pd(qq01,_mm_msub_pd(rinv01,rinvsq01,krf2));
1557 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
1561 fscal = _mm_and_pd(fscal,cutoff_mask);
1563 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1565 /* Update vectorial force */
1566 fix0 = _mm_macc_pd(dx01,fscal,fix0);
1567 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
1568 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
1570 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
1571 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
1572 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
1576 /**************************
1577 * CALCULATE INTERACTIONS *
1578 **************************/
1580 if (gmx_mm_any_lt(rsq02,rcutoff2))
1583 /* REACTION-FIELD ELECTROSTATICS */
1584 felec = _mm_mul_pd(qq02,_mm_msub_pd(rinv02,rinvsq02,krf2));
1586 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
1590 fscal = _mm_and_pd(fscal,cutoff_mask);
1592 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1594 /* Update vectorial force */
1595 fix0 = _mm_macc_pd(dx02,fscal,fix0);
1596 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
1597 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
1599 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
1600 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
1601 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
1605 /**************************
1606 * CALCULATE INTERACTIONS *
1607 **************************/
1609 if (gmx_mm_any_lt(rsq10,rcutoff2))
1612 /* REACTION-FIELD ELECTROSTATICS */
1613 felec = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
1615 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1619 fscal = _mm_and_pd(fscal,cutoff_mask);
1621 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1623 /* Update vectorial force */
1624 fix1 = _mm_macc_pd(dx10,fscal,fix1);
1625 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
1626 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
1628 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
1629 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
1630 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
1634 /**************************
1635 * CALCULATE INTERACTIONS *
1636 **************************/
1638 if (gmx_mm_any_lt(rsq11,rcutoff2))
1641 /* REACTION-FIELD ELECTROSTATICS */
1642 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
1644 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1648 fscal = _mm_and_pd(fscal,cutoff_mask);
1650 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1652 /* Update vectorial force */
1653 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1654 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1655 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1657 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1658 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1659 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1663 /**************************
1664 * CALCULATE INTERACTIONS *
1665 **************************/
1667 if (gmx_mm_any_lt(rsq12,rcutoff2))
1670 /* REACTION-FIELD ELECTROSTATICS */
1671 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
1673 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1677 fscal = _mm_and_pd(fscal,cutoff_mask);
1679 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1681 /* Update vectorial force */
1682 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1683 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1684 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1686 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1687 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1688 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1692 /**************************
1693 * CALCULATE INTERACTIONS *
1694 **************************/
1696 if (gmx_mm_any_lt(rsq20,rcutoff2))
1699 /* REACTION-FIELD ELECTROSTATICS */
1700 felec = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
1702 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1706 fscal = _mm_and_pd(fscal,cutoff_mask);
1708 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1710 /* Update vectorial force */
1711 fix2 = _mm_macc_pd(dx20,fscal,fix2);
1712 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
1713 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
1715 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
1716 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
1717 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
1721 /**************************
1722 * CALCULATE INTERACTIONS *
1723 **************************/
1725 if (gmx_mm_any_lt(rsq21,rcutoff2))
1728 /* REACTION-FIELD ELECTROSTATICS */
1729 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
1731 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1735 fscal = _mm_and_pd(fscal,cutoff_mask);
1737 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1739 /* Update vectorial force */
1740 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1741 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1742 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1744 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1745 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1746 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1750 /**************************
1751 * CALCULATE INTERACTIONS *
1752 **************************/
1754 if (gmx_mm_any_lt(rsq22,rcutoff2))
1757 /* REACTION-FIELD ELECTROSTATICS */
1758 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
1760 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1764 fscal = _mm_and_pd(fscal,cutoff_mask);
1766 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1768 /* Update vectorial force */
1769 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1770 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1771 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1773 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1774 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1775 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1779 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1781 /* Inner loop uses 297 flops */
1784 /* End of innermost loop */
1786 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1787 f+i_coord_offset,fshift+i_shift_offset);
1789 /* Increment number of inner iterations */
1790 inneriter += j_index_end - j_index_start;
1792 /* Outer loop uses 18 flops */
1795 /* Increment number of outer iterations */
1798 /* Update outer/inner flops */
1800 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*297);