2 * Note: this file was generated by the Gromacs sse4_1_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_sse4_1_double.h"
34 #include "kernelutil_x86_sse4_1_double.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwNone_GeomW3W3_VF_sse4_1_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_sse4_1_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_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
266 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_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 /* Calculate temporary vectorial force */
279 tx = _mm_mul_pd(fscal,dx00);
280 ty = _mm_mul_pd(fscal,dy00);
281 tz = _mm_mul_pd(fscal,dz00);
283 /* Update vectorial force */
284 fix0 = _mm_add_pd(fix0,tx);
285 fiy0 = _mm_add_pd(fiy0,ty);
286 fiz0 = _mm_add_pd(fiz0,tz);
288 fjx0 = _mm_add_pd(fjx0,tx);
289 fjy0 = _mm_add_pd(fjy0,ty);
290 fjz0 = _mm_add_pd(fjz0,tz);
294 /**************************
295 * CALCULATE INTERACTIONS *
296 **************************/
298 if (gmx_mm_any_lt(rsq01,rcutoff2))
301 /* REACTION-FIELD ELECTROSTATICS */
302 velec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_add_pd(rinv01,_mm_mul_pd(krf,rsq01)),crf));
303 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
305 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
307 /* Update potential sum for this i atom from the interaction with this j atom. */
308 velec = _mm_and_pd(velec,cutoff_mask);
309 velecsum = _mm_add_pd(velecsum,velec);
313 fscal = _mm_and_pd(fscal,cutoff_mask);
315 /* Calculate temporary vectorial force */
316 tx = _mm_mul_pd(fscal,dx01);
317 ty = _mm_mul_pd(fscal,dy01);
318 tz = _mm_mul_pd(fscal,dz01);
320 /* Update vectorial force */
321 fix0 = _mm_add_pd(fix0,tx);
322 fiy0 = _mm_add_pd(fiy0,ty);
323 fiz0 = _mm_add_pd(fiz0,tz);
325 fjx1 = _mm_add_pd(fjx1,tx);
326 fjy1 = _mm_add_pd(fjy1,ty);
327 fjz1 = _mm_add_pd(fjz1,tz);
331 /**************************
332 * CALCULATE INTERACTIONS *
333 **************************/
335 if (gmx_mm_any_lt(rsq02,rcutoff2))
338 /* REACTION-FIELD ELECTROSTATICS */
339 velec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_add_pd(rinv02,_mm_mul_pd(krf,rsq02)),crf));
340 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
342 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
344 /* Update potential sum for this i atom from the interaction with this j atom. */
345 velec = _mm_and_pd(velec,cutoff_mask);
346 velecsum = _mm_add_pd(velecsum,velec);
350 fscal = _mm_and_pd(fscal,cutoff_mask);
352 /* Calculate temporary vectorial force */
353 tx = _mm_mul_pd(fscal,dx02);
354 ty = _mm_mul_pd(fscal,dy02);
355 tz = _mm_mul_pd(fscal,dz02);
357 /* Update vectorial force */
358 fix0 = _mm_add_pd(fix0,tx);
359 fiy0 = _mm_add_pd(fiy0,ty);
360 fiz0 = _mm_add_pd(fiz0,tz);
362 fjx2 = _mm_add_pd(fjx2,tx);
363 fjy2 = _mm_add_pd(fjy2,ty);
364 fjz2 = _mm_add_pd(fjz2,tz);
368 /**************************
369 * CALCULATE INTERACTIONS *
370 **************************/
372 if (gmx_mm_any_lt(rsq10,rcutoff2))
375 /* REACTION-FIELD ELECTROSTATICS */
376 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
377 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
379 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
381 /* Update potential sum for this i atom from the interaction with this j atom. */
382 velec = _mm_and_pd(velec,cutoff_mask);
383 velecsum = _mm_add_pd(velecsum,velec);
387 fscal = _mm_and_pd(fscal,cutoff_mask);
389 /* Calculate temporary vectorial force */
390 tx = _mm_mul_pd(fscal,dx10);
391 ty = _mm_mul_pd(fscal,dy10);
392 tz = _mm_mul_pd(fscal,dz10);
394 /* Update vectorial force */
395 fix1 = _mm_add_pd(fix1,tx);
396 fiy1 = _mm_add_pd(fiy1,ty);
397 fiz1 = _mm_add_pd(fiz1,tz);
399 fjx0 = _mm_add_pd(fjx0,tx);
400 fjy0 = _mm_add_pd(fjy0,ty);
401 fjz0 = _mm_add_pd(fjz0,tz);
405 /**************************
406 * CALCULATE INTERACTIONS *
407 **************************/
409 if (gmx_mm_any_lt(rsq11,rcutoff2))
412 /* REACTION-FIELD ELECTROSTATICS */
413 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
414 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
416 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
418 /* Update potential sum for this i atom from the interaction with this j atom. */
419 velec = _mm_and_pd(velec,cutoff_mask);
420 velecsum = _mm_add_pd(velecsum,velec);
424 fscal = _mm_and_pd(fscal,cutoff_mask);
426 /* Calculate temporary vectorial force */
427 tx = _mm_mul_pd(fscal,dx11);
428 ty = _mm_mul_pd(fscal,dy11);
429 tz = _mm_mul_pd(fscal,dz11);
431 /* Update vectorial force */
432 fix1 = _mm_add_pd(fix1,tx);
433 fiy1 = _mm_add_pd(fiy1,ty);
434 fiz1 = _mm_add_pd(fiz1,tz);
436 fjx1 = _mm_add_pd(fjx1,tx);
437 fjy1 = _mm_add_pd(fjy1,ty);
438 fjz1 = _mm_add_pd(fjz1,tz);
442 /**************************
443 * CALCULATE INTERACTIONS *
444 **************************/
446 if (gmx_mm_any_lt(rsq12,rcutoff2))
449 /* REACTION-FIELD ELECTROSTATICS */
450 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
451 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
453 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
455 /* Update potential sum for this i atom from the interaction with this j atom. */
456 velec = _mm_and_pd(velec,cutoff_mask);
457 velecsum = _mm_add_pd(velecsum,velec);
461 fscal = _mm_and_pd(fscal,cutoff_mask);
463 /* Calculate temporary vectorial force */
464 tx = _mm_mul_pd(fscal,dx12);
465 ty = _mm_mul_pd(fscal,dy12);
466 tz = _mm_mul_pd(fscal,dz12);
468 /* Update vectorial force */
469 fix1 = _mm_add_pd(fix1,tx);
470 fiy1 = _mm_add_pd(fiy1,ty);
471 fiz1 = _mm_add_pd(fiz1,tz);
473 fjx2 = _mm_add_pd(fjx2,tx);
474 fjy2 = _mm_add_pd(fjy2,ty);
475 fjz2 = _mm_add_pd(fjz2,tz);
479 /**************************
480 * CALCULATE INTERACTIONS *
481 **************************/
483 if (gmx_mm_any_lt(rsq20,rcutoff2))
486 /* REACTION-FIELD ELECTROSTATICS */
487 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
488 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
490 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
492 /* Update potential sum for this i atom from the interaction with this j atom. */
493 velec = _mm_and_pd(velec,cutoff_mask);
494 velecsum = _mm_add_pd(velecsum,velec);
498 fscal = _mm_and_pd(fscal,cutoff_mask);
500 /* Calculate temporary vectorial force */
501 tx = _mm_mul_pd(fscal,dx20);
502 ty = _mm_mul_pd(fscal,dy20);
503 tz = _mm_mul_pd(fscal,dz20);
505 /* Update vectorial force */
506 fix2 = _mm_add_pd(fix2,tx);
507 fiy2 = _mm_add_pd(fiy2,ty);
508 fiz2 = _mm_add_pd(fiz2,tz);
510 fjx0 = _mm_add_pd(fjx0,tx);
511 fjy0 = _mm_add_pd(fjy0,ty);
512 fjz0 = _mm_add_pd(fjz0,tz);
516 /**************************
517 * CALCULATE INTERACTIONS *
518 **************************/
520 if (gmx_mm_any_lt(rsq21,rcutoff2))
523 /* REACTION-FIELD ELECTROSTATICS */
524 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
525 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
527 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
529 /* Update potential sum for this i atom from the interaction with this j atom. */
530 velec = _mm_and_pd(velec,cutoff_mask);
531 velecsum = _mm_add_pd(velecsum,velec);
535 fscal = _mm_and_pd(fscal,cutoff_mask);
537 /* Calculate temporary vectorial force */
538 tx = _mm_mul_pd(fscal,dx21);
539 ty = _mm_mul_pd(fscal,dy21);
540 tz = _mm_mul_pd(fscal,dz21);
542 /* Update vectorial force */
543 fix2 = _mm_add_pd(fix2,tx);
544 fiy2 = _mm_add_pd(fiy2,ty);
545 fiz2 = _mm_add_pd(fiz2,tz);
547 fjx1 = _mm_add_pd(fjx1,tx);
548 fjy1 = _mm_add_pd(fjy1,ty);
549 fjz1 = _mm_add_pd(fjz1,tz);
553 /**************************
554 * CALCULATE INTERACTIONS *
555 **************************/
557 if (gmx_mm_any_lt(rsq22,rcutoff2))
560 /* REACTION-FIELD ELECTROSTATICS */
561 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
562 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
564 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
566 /* Update potential sum for this i atom from the interaction with this j atom. */
567 velec = _mm_and_pd(velec,cutoff_mask);
568 velecsum = _mm_add_pd(velecsum,velec);
572 fscal = _mm_and_pd(fscal,cutoff_mask);
574 /* Calculate temporary vectorial force */
575 tx = _mm_mul_pd(fscal,dx22);
576 ty = _mm_mul_pd(fscal,dy22);
577 tz = _mm_mul_pd(fscal,dz22);
579 /* Update vectorial force */
580 fix2 = _mm_add_pd(fix2,tx);
581 fiy2 = _mm_add_pd(fiy2,ty);
582 fiz2 = _mm_add_pd(fiz2,tz);
584 fjx2 = _mm_add_pd(fjx2,tx);
585 fjy2 = _mm_add_pd(fjy2,ty);
586 fjz2 = _mm_add_pd(fjz2,tz);
590 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
592 /* Inner loop uses 324 flops */
599 j_coord_offsetA = DIM*jnrA;
601 /* load j atom coordinates */
602 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
603 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
605 /* Calculate displacement vector */
606 dx00 = _mm_sub_pd(ix0,jx0);
607 dy00 = _mm_sub_pd(iy0,jy0);
608 dz00 = _mm_sub_pd(iz0,jz0);
609 dx01 = _mm_sub_pd(ix0,jx1);
610 dy01 = _mm_sub_pd(iy0,jy1);
611 dz01 = _mm_sub_pd(iz0,jz1);
612 dx02 = _mm_sub_pd(ix0,jx2);
613 dy02 = _mm_sub_pd(iy0,jy2);
614 dz02 = _mm_sub_pd(iz0,jz2);
615 dx10 = _mm_sub_pd(ix1,jx0);
616 dy10 = _mm_sub_pd(iy1,jy0);
617 dz10 = _mm_sub_pd(iz1,jz0);
618 dx11 = _mm_sub_pd(ix1,jx1);
619 dy11 = _mm_sub_pd(iy1,jy1);
620 dz11 = _mm_sub_pd(iz1,jz1);
621 dx12 = _mm_sub_pd(ix1,jx2);
622 dy12 = _mm_sub_pd(iy1,jy2);
623 dz12 = _mm_sub_pd(iz1,jz2);
624 dx20 = _mm_sub_pd(ix2,jx0);
625 dy20 = _mm_sub_pd(iy2,jy0);
626 dz20 = _mm_sub_pd(iz2,jz0);
627 dx21 = _mm_sub_pd(ix2,jx1);
628 dy21 = _mm_sub_pd(iy2,jy1);
629 dz21 = _mm_sub_pd(iz2,jz1);
630 dx22 = _mm_sub_pd(ix2,jx2);
631 dy22 = _mm_sub_pd(iy2,jy2);
632 dz22 = _mm_sub_pd(iz2,jz2);
634 /* Calculate squared distance and things based on it */
635 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
636 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
637 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
638 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
639 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
640 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
641 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
642 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
643 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
645 rinv00 = gmx_mm_invsqrt_pd(rsq00);
646 rinv01 = gmx_mm_invsqrt_pd(rsq01);
647 rinv02 = gmx_mm_invsqrt_pd(rsq02);
648 rinv10 = gmx_mm_invsqrt_pd(rsq10);
649 rinv11 = gmx_mm_invsqrt_pd(rsq11);
650 rinv12 = gmx_mm_invsqrt_pd(rsq12);
651 rinv20 = gmx_mm_invsqrt_pd(rsq20);
652 rinv21 = gmx_mm_invsqrt_pd(rsq21);
653 rinv22 = gmx_mm_invsqrt_pd(rsq22);
655 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
656 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
657 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
658 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
659 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
660 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
661 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
662 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
663 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
665 fjx0 = _mm_setzero_pd();
666 fjy0 = _mm_setzero_pd();
667 fjz0 = _mm_setzero_pd();
668 fjx1 = _mm_setzero_pd();
669 fjy1 = _mm_setzero_pd();
670 fjz1 = _mm_setzero_pd();
671 fjx2 = _mm_setzero_pd();
672 fjy2 = _mm_setzero_pd();
673 fjz2 = _mm_setzero_pd();
675 /**************************
676 * CALCULATE INTERACTIONS *
677 **************************/
679 if (gmx_mm_any_lt(rsq00,rcutoff2))
682 /* REACTION-FIELD ELECTROSTATICS */
683 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
684 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
686 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
688 /* Update potential sum for this i atom from the interaction with this j atom. */
689 velec = _mm_and_pd(velec,cutoff_mask);
690 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
691 velecsum = _mm_add_pd(velecsum,velec);
695 fscal = _mm_and_pd(fscal,cutoff_mask);
697 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
699 /* Calculate temporary vectorial force */
700 tx = _mm_mul_pd(fscal,dx00);
701 ty = _mm_mul_pd(fscal,dy00);
702 tz = _mm_mul_pd(fscal,dz00);
704 /* Update vectorial force */
705 fix0 = _mm_add_pd(fix0,tx);
706 fiy0 = _mm_add_pd(fiy0,ty);
707 fiz0 = _mm_add_pd(fiz0,tz);
709 fjx0 = _mm_add_pd(fjx0,tx);
710 fjy0 = _mm_add_pd(fjy0,ty);
711 fjz0 = _mm_add_pd(fjz0,tz);
715 /**************************
716 * CALCULATE INTERACTIONS *
717 **************************/
719 if (gmx_mm_any_lt(rsq01,rcutoff2))
722 /* REACTION-FIELD ELECTROSTATICS */
723 velec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_add_pd(rinv01,_mm_mul_pd(krf,rsq01)),crf));
724 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
726 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
728 /* Update potential sum for this i atom from the interaction with this j atom. */
729 velec = _mm_and_pd(velec,cutoff_mask);
730 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
731 velecsum = _mm_add_pd(velecsum,velec);
735 fscal = _mm_and_pd(fscal,cutoff_mask);
737 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
739 /* Calculate temporary vectorial force */
740 tx = _mm_mul_pd(fscal,dx01);
741 ty = _mm_mul_pd(fscal,dy01);
742 tz = _mm_mul_pd(fscal,dz01);
744 /* Update vectorial force */
745 fix0 = _mm_add_pd(fix0,tx);
746 fiy0 = _mm_add_pd(fiy0,ty);
747 fiz0 = _mm_add_pd(fiz0,tz);
749 fjx1 = _mm_add_pd(fjx1,tx);
750 fjy1 = _mm_add_pd(fjy1,ty);
751 fjz1 = _mm_add_pd(fjz1,tz);
755 /**************************
756 * CALCULATE INTERACTIONS *
757 **************************/
759 if (gmx_mm_any_lt(rsq02,rcutoff2))
762 /* REACTION-FIELD ELECTROSTATICS */
763 velec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_add_pd(rinv02,_mm_mul_pd(krf,rsq02)),crf));
764 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
766 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
768 /* Update potential sum for this i atom from the interaction with this j atom. */
769 velec = _mm_and_pd(velec,cutoff_mask);
770 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
771 velecsum = _mm_add_pd(velecsum,velec);
775 fscal = _mm_and_pd(fscal,cutoff_mask);
777 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
779 /* Calculate temporary vectorial force */
780 tx = _mm_mul_pd(fscal,dx02);
781 ty = _mm_mul_pd(fscal,dy02);
782 tz = _mm_mul_pd(fscal,dz02);
784 /* Update vectorial force */
785 fix0 = _mm_add_pd(fix0,tx);
786 fiy0 = _mm_add_pd(fiy0,ty);
787 fiz0 = _mm_add_pd(fiz0,tz);
789 fjx2 = _mm_add_pd(fjx2,tx);
790 fjy2 = _mm_add_pd(fjy2,ty);
791 fjz2 = _mm_add_pd(fjz2,tz);
795 /**************************
796 * CALCULATE INTERACTIONS *
797 **************************/
799 if (gmx_mm_any_lt(rsq10,rcutoff2))
802 /* REACTION-FIELD ELECTROSTATICS */
803 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
804 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
806 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
808 /* Update potential sum for this i atom from the interaction with this j atom. */
809 velec = _mm_and_pd(velec,cutoff_mask);
810 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
811 velecsum = _mm_add_pd(velecsum,velec);
815 fscal = _mm_and_pd(fscal,cutoff_mask);
817 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
819 /* Calculate temporary vectorial force */
820 tx = _mm_mul_pd(fscal,dx10);
821 ty = _mm_mul_pd(fscal,dy10);
822 tz = _mm_mul_pd(fscal,dz10);
824 /* Update vectorial force */
825 fix1 = _mm_add_pd(fix1,tx);
826 fiy1 = _mm_add_pd(fiy1,ty);
827 fiz1 = _mm_add_pd(fiz1,tz);
829 fjx0 = _mm_add_pd(fjx0,tx);
830 fjy0 = _mm_add_pd(fjy0,ty);
831 fjz0 = _mm_add_pd(fjz0,tz);
835 /**************************
836 * CALCULATE INTERACTIONS *
837 **************************/
839 if (gmx_mm_any_lt(rsq11,rcutoff2))
842 /* REACTION-FIELD ELECTROSTATICS */
843 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
844 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
846 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
848 /* Update potential sum for this i atom from the interaction with this j atom. */
849 velec = _mm_and_pd(velec,cutoff_mask);
850 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
851 velecsum = _mm_add_pd(velecsum,velec);
855 fscal = _mm_and_pd(fscal,cutoff_mask);
857 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
859 /* Calculate temporary vectorial force */
860 tx = _mm_mul_pd(fscal,dx11);
861 ty = _mm_mul_pd(fscal,dy11);
862 tz = _mm_mul_pd(fscal,dz11);
864 /* Update vectorial force */
865 fix1 = _mm_add_pd(fix1,tx);
866 fiy1 = _mm_add_pd(fiy1,ty);
867 fiz1 = _mm_add_pd(fiz1,tz);
869 fjx1 = _mm_add_pd(fjx1,tx);
870 fjy1 = _mm_add_pd(fjy1,ty);
871 fjz1 = _mm_add_pd(fjz1,tz);
875 /**************************
876 * CALCULATE INTERACTIONS *
877 **************************/
879 if (gmx_mm_any_lt(rsq12,rcutoff2))
882 /* REACTION-FIELD ELECTROSTATICS */
883 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
884 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
886 cutoff_mask = _mm_cmplt_pd(rsq12,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 /* Calculate temporary vectorial force */
900 tx = _mm_mul_pd(fscal,dx12);
901 ty = _mm_mul_pd(fscal,dy12);
902 tz = _mm_mul_pd(fscal,dz12);
904 /* Update vectorial force */
905 fix1 = _mm_add_pd(fix1,tx);
906 fiy1 = _mm_add_pd(fiy1,ty);
907 fiz1 = _mm_add_pd(fiz1,tz);
909 fjx2 = _mm_add_pd(fjx2,tx);
910 fjy2 = _mm_add_pd(fjy2,ty);
911 fjz2 = _mm_add_pd(fjz2,tz);
915 /**************************
916 * CALCULATE INTERACTIONS *
917 **************************/
919 if (gmx_mm_any_lt(rsq20,rcutoff2))
922 /* REACTION-FIELD ELECTROSTATICS */
923 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
924 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
926 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
928 /* Update potential sum for this i atom from the interaction with this j atom. */
929 velec = _mm_and_pd(velec,cutoff_mask);
930 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
931 velecsum = _mm_add_pd(velecsum,velec);
935 fscal = _mm_and_pd(fscal,cutoff_mask);
937 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
939 /* Calculate temporary vectorial force */
940 tx = _mm_mul_pd(fscal,dx20);
941 ty = _mm_mul_pd(fscal,dy20);
942 tz = _mm_mul_pd(fscal,dz20);
944 /* Update vectorial force */
945 fix2 = _mm_add_pd(fix2,tx);
946 fiy2 = _mm_add_pd(fiy2,ty);
947 fiz2 = _mm_add_pd(fiz2,tz);
949 fjx0 = _mm_add_pd(fjx0,tx);
950 fjy0 = _mm_add_pd(fjy0,ty);
951 fjz0 = _mm_add_pd(fjz0,tz);
955 /**************************
956 * CALCULATE INTERACTIONS *
957 **************************/
959 if (gmx_mm_any_lt(rsq21,rcutoff2))
962 /* REACTION-FIELD ELECTROSTATICS */
963 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
964 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
966 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
968 /* Update potential sum for this i atom from the interaction with this j atom. */
969 velec = _mm_and_pd(velec,cutoff_mask);
970 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
971 velecsum = _mm_add_pd(velecsum,velec);
975 fscal = _mm_and_pd(fscal,cutoff_mask);
977 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
979 /* Calculate temporary vectorial force */
980 tx = _mm_mul_pd(fscal,dx21);
981 ty = _mm_mul_pd(fscal,dy21);
982 tz = _mm_mul_pd(fscal,dz21);
984 /* Update vectorial force */
985 fix2 = _mm_add_pd(fix2,tx);
986 fiy2 = _mm_add_pd(fiy2,ty);
987 fiz2 = _mm_add_pd(fiz2,tz);
989 fjx1 = _mm_add_pd(fjx1,tx);
990 fjy1 = _mm_add_pd(fjy1,ty);
991 fjz1 = _mm_add_pd(fjz1,tz);
995 /**************************
996 * CALCULATE INTERACTIONS *
997 **************************/
999 if (gmx_mm_any_lt(rsq22,rcutoff2))
1002 /* REACTION-FIELD ELECTROSTATICS */
1003 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
1004 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1006 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1008 /* Update potential sum for this i atom from the interaction with this j atom. */
1009 velec = _mm_and_pd(velec,cutoff_mask);
1010 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1011 velecsum = _mm_add_pd(velecsum,velec);
1015 fscal = _mm_and_pd(fscal,cutoff_mask);
1017 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1019 /* Calculate temporary vectorial force */
1020 tx = _mm_mul_pd(fscal,dx22);
1021 ty = _mm_mul_pd(fscal,dy22);
1022 tz = _mm_mul_pd(fscal,dz22);
1024 /* Update vectorial force */
1025 fix2 = _mm_add_pd(fix2,tx);
1026 fiy2 = _mm_add_pd(fiy2,ty);
1027 fiz2 = _mm_add_pd(fiz2,tz);
1029 fjx2 = _mm_add_pd(fjx2,tx);
1030 fjy2 = _mm_add_pd(fjy2,ty);
1031 fjz2 = _mm_add_pd(fjz2,tz);
1035 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1037 /* Inner loop uses 324 flops */
1040 /* End of innermost loop */
1042 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1043 f+i_coord_offset,fshift+i_shift_offset);
1046 /* Update potential energies */
1047 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1049 /* Increment number of inner iterations */
1050 inneriter += j_index_end - j_index_start;
1052 /* Outer loop uses 19 flops */
1055 /* Increment number of outer iterations */
1058 /* Update outer/inner flops */
1060 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*324);
1063 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwNone_GeomW3W3_F_sse4_1_double
1064 * Electrostatics interaction: ReactionField
1065 * VdW interaction: None
1066 * Geometry: Water3-Water3
1067 * Calculate force/pot: Force
1070 nb_kernel_ElecRFCut_VdwNone_GeomW3W3_F_sse4_1_double
1071 (t_nblist * gmx_restrict nlist,
1072 rvec * gmx_restrict xx,
1073 rvec * gmx_restrict ff,
1074 t_forcerec * gmx_restrict fr,
1075 t_mdatoms * gmx_restrict mdatoms,
1076 nb_kernel_data_t * gmx_restrict kernel_data,
1077 t_nrnb * gmx_restrict nrnb)
1079 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1080 * just 0 for non-waters.
1081 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1082 * jnr indices corresponding to data put in the four positions in the SIMD register.
1084 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1085 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1087 int j_coord_offsetA,j_coord_offsetB;
1088 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1089 real rcutoff_scalar;
1090 real *shiftvec,*fshift,*x,*f;
1091 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1093 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1095 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1097 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1098 int vdwjidx0A,vdwjidx0B;
1099 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1100 int vdwjidx1A,vdwjidx1B;
1101 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1102 int vdwjidx2A,vdwjidx2B;
1103 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1104 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1105 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1106 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1107 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1108 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1109 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1110 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1111 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1112 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1113 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1115 __m128d dummy_mask,cutoff_mask;
1116 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1117 __m128d one = _mm_set1_pd(1.0);
1118 __m128d two = _mm_set1_pd(2.0);
1124 jindex = nlist->jindex;
1126 shiftidx = nlist->shift;
1128 shiftvec = fr->shift_vec[0];
1129 fshift = fr->fshift[0];
1130 facel = _mm_set1_pd(fr->epsfac);
1131 charge = mdatoms->chargeA;
1132 krf = _mm_set1_pd(fr->ic->k_rf);
1133 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
1134 crf = _mm_set1_pd(fr->ic->c_rf);
1136 /* Setup water-specific parameters */
1137 inr = nlist->iinr[0];
1138 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1139 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1140 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1142 jq0 = _mm_set1_pd(charge[inr+0]);
1143 jq1 = _mm_set1_pd(charge[inr+1]);
1144 jq2 = _mm_set1_pd(charge[inr+2]);
1145 qq00 = _mm_mul_pd(iq0,jq0);
1146 qq01 = _mm_mul_pd(iq0,jq1);
1147 qq02 = _mm_mul_pd(iq0,jq2);
1148 qq10 = _mm_mul_pd(iq1,jq0);
1149 qq11 = _mm_mul_pd(iq1,jq1);
1150 qq12 = _mm_mul_pd(iq1,jq2);
1151 qq20 = _mm_mul_pd(iq2,jq0);
1152 qq21 = _mm_mul_pd(iq2,jq1);
1153 qq22 = _mm_mul_pd(iq2,jq2);
1155 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1156 rcutoff_scalar = fr->rcoulomb;
1157 rcutoff = _mm_set1_pd(rcutoff_scalar);
1158 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
1160 /* Avoid stupid compiler warnings */
1162 j_coord_offsetA = 0;
1163 j_coord_offsetB = 0;
1168 /* Start outer loop over neighborlists */
1169 for(iidx=0; iidx<nri; iidx++)
1171 /* Load shift vector for this list */
1172 i_shift_offset = DIM*shiftidx[iidx];
1174 /* Load limits for loop over neighbors */
1175 j_index_start = jindex[iidx];
1176 j_index_end = jindex[iidx+1];
1178 /* Get outer coordinate index */
1180 i_coord_offset = DIM*inr;
1182 /* Load i particle coords and add shift vector */
1183 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1184 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1186 fix0 = _mm_setzero_pd();
1187 fiy0 = _mm_setzero_pd();
1188 fiz0 = _mm_setzero_pd();
1189 fix1 = _mm_setzero_pd();
1190 fiy1 = _mm_setzero_pd();
1191 fiz1 = _mm_setzero_pd();
1192 fix2 = _mm_setzero_pd();
1193 fiy2 = _mm_setzero_pd();
1194 fiz2 = _mm_setzero_pd();
1196 /* Start inner kernel loop */
1197 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1200 /* Get j neighbor index, and coordinate index */
1202 jnrB = jjnr[jidx+1];
1203 j_coord_offsetA = DIM*jnrA;
1204 j_coord_offsetB = DIM*jnrB;
1206 /* load j atom coordinates */
1207 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1208 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1210 /* Calculate displacement vector */
1211 dx00 = _mm_sub_pd(ix0,jx0);
1212 dy00 = _mm_sub_pd(iy0,jy0);
1213 dz00 = _mm_sub_pd(iz0,jz0);
1214 dx01 = _mm_sub_pd(ix0,jx1);
1215 dy01 = _mm_sub_pd(iy0,jy1);
1216 dz01 = _mm_sub_pd(iz0,jz1);
1217 dx02 = _mm_sub_pd(ix0,jx2);
1218 dy02 = _mm_sub_pd(iy0,jy2);
1219 dz02 = _mm_sub_pd(iz0,jz2);
1220 dx10 = _mm_sub_pd(ix1,jx0);
1221 dy10 = _mm_sub_pd(iy1,jy0);
1222 dz10 = _mm_sub_pd(iz1,jz0);
1223 dx11 = _mm_sub_pd(ix1,jx1);
1224 dy11 = _mm_sub_pd(iy1,jy1);
1225 dz11 = _mm_sub_pd(iz1,jz1);
1226 dx12 = _mm_sub_pd(ix1,jx2);
1227 dy12 = _mm_sub_pd(iy1,jy2);
1228 dz12 = _mm_sub_pd(iz1,jz2);
1229 dx20 = _mm_sub_pd(ix2,jx0);
1230 dy20 = _mm_sub_pd(iy2,jy0);
1231 dz20 = _mm_sub_pd(iz2,jz0);
1232 dx21 = _mm_sub_pd(ix2,jx1);
1233 dy21 = _mm_sub_pd(iy2,jy1);
1234 dz21 = _mm_sub_pd(iz2,jz1);
1235 dx22 = _mm_sub_pd(ix2,jx2);
1236 dy22 = _mm_sub_pd(iy2,jy2);
1237 dz22 = _mm_sub_pd(iz2,jz2);
1239 /* Calculate squared distance and things based on it */
1240 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1241 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1242 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1243 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1244 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1245 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1246 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1247 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1248 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1250 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1251 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1252 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1253 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1254 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1255 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1256 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1257 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1258 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1260 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1261 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1262 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1263 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1264 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1265 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1266 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1267 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1268 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1270 fjx0 = _mm_setzero_pd();
1271 fjy0 = _mm_setzero_pd();
1272 fjz0 = _mm_setzero_pd();
1273 fjx1 = _mm_setzero_pd();
1274 fjy1 = _mm_setzero_pd();
1275 fjz1 = _mm_setzero_pd();
1276 fjx2 = _mm_setzero_pd();
1277 fjy2 = _mm_setzero_pd();
1278 fjz2 = _mm_setzero_pd();
1280 /**************************
1281 * CALCULATE INTERACTIONS *
1282 **************************/
1284 if (gmx_mm_any_lt(rsq00,rcutoff2))
1287 /* REACTION-FIELD ELECTROSTATICS */
1288 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
1290 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1294 fscal = _mm_and_pd(fscal,cutoff_mask);
1296 /* Calculate temporary vectorial force */
1297 tx = _mm_mul_pd(fscal,dx00);
1298 ty = _mm_mul_pd(fscal,dy00);
1299 tz = _mm_mul_pd(fscal,dz00);
1301 /* Update vectorial force */
1302 fix0 = _mm_add_pd(fix0,tx);
1303 fiy0 = _mm_add_pd(fiy0,ty);
1304 fiz0 = _mm_add_pd(fiz0,tz);
1306 fjx0 = _mm_add_pd(fjx0,tx);
1307 fjy0 = _mm_add_pd(fjy0,ty);
1308 fjz0 = _mm_add_pd(fjz0,tz);
1312 /**************************
1313 * CALCULATE INTERACTIONS *
1314 **************************/
1316 if (gmx_mm_any_lt(rsq01,rcutoff2))
1319 /* REACTION-FIELD ELECTROSTATICS */
1320 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
1322 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
1326 fscal = _mm_and_pd(fscal,cutoff_mask);
1328 /* Calculate temporary vectorial force */
1329 tx = _mm_mul_pd(fscal,dx01);
1330 ty = _mm_mul_pd(fscal,dy01);
1331 tz = _mm_mul_pd(fscal,dz01);
1333 /* Update vectorial force */
1334 fix0 = _mm_add_pd(fix0,tx);
1335 fiy0 = _mm_add_pd(fiy0,ty);
1336 fiz0 = _mm_add_pd(fiz0,tz);
1338 fjx1 = _mm_add_pd(fjx1,tx);
1339 fjy1 = _mm_add_pd(fjy1,ty);
1340 fjz1 = _mm_add_pd(fjz1,tz);
1344 /**************************
1345 * CALCULATE INTERACTIONS *
1346 **************************/
1348 if (gmx_mm_any_lt(rsq02,rcutoff2))
1351 /* REACTION-FIELD ELECTROSTATICS */
1352 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
1354 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
1358 fscal = _mm_and_pd(fscal,cutoff_mask);
1360 /* Calculate temporary vectorial force */
1361 tx = _mm_mul_pd(fscal,dx02);
1362 ty = _mm_mul_pd(fscal,dy02);
1363 tz = _mm_mul_pd(fscal,dz02);
1365 /* Update vectorial force */
1366 fix0 = _mm_add_pd(fix0,tx);
1367 fiy0 = _mm_add_pd(fiy0,ty);
1368 fiz0 = _mm_add_pd(fiz0,tz);
1370 fjx2 = _mm_add_pd(fjx2,tx);
1371 fjy2 = _mm_add_pd(fjy2,ty);
1372 fjz2 = _mm_add_pd(fjz2,tz);
1376 /**************************
1377 * CALCULATE INTERACTIONS *
1378 **************************/
1380 if (gmx_mm_any_lt(rsq10,rcutoff2))
1383 /* REACTION-FIELD ELECTROSTATICS */
1384 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1386 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1390 fscal = _mm_and_pd(fscal,cutoff_mask);
1392 /* Calculate temporary vectorial force */
1393 tx = _mm_mul_pd(fscal,dx10);
1394 ty = _mm_mul_pd(fscal,dy10);
1395 tz = _mm_mul_pd(fscal,dz10);
1397 /* Update vectorial force */
1398 fix1 = _mm_add_pd(fix1,tx);
1399 fiy1 = _mm_add_pd(fiy1,ty);
1400 fiz1 = _mm_add_pd(fiz1,tz);
1402 fjx0 = _mm_add_pd(fjx0,tx);
1403 fjy0 = _mm_add_pd(fjy0,ty);
1404 fjz0 = _mm_add_pd(fjz0,tz);
1408 /**************************
1409 * CALCULATE INTERACTIONS *
1410 **************************/
1412 if (gmx_mm_any_lt(rsq11,rcutoff2))
1415 /* REACTION-FIELD ELECTROSTATICS */
1416 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1418 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1422 fscal = _mm_and_pd(fscal,cutoff_mask);
1424 /* Calculate temporary vectorial force */
1425 tx = _mm_mul_pd(fscal,dx11);
1426 ty = _mm_mul_pd(fscal,dy11);
1427 tz = _mm_mul_pd(fscal,dz11);
1429 /* Update vectorial force */
1430 fix1 = _mm_add_pd(fix1,tx);
1431 fiy1 = _mm_add_pd(fiy1,ty);
1432 fiz1 = _mm_add_pd(fiz1,tz);
1434 fjx1 = _mm_add_pd(fjx1,tx);
1435 fjy1 = _mm_add_pd(fjy1,ty);
1436 fjz1 = _mm_add_pd(fjz1,tz);
1440 /**************************
1441 * CALCULATE INTERACTIONS *
1442 **************************/
1444 if (gmx_mm_any_lt(rsq12,rcutoff2))
1447 /* REACTION-FIELD ELECTROSTATICS */
1448 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1450 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1454 fscal = _mm_and_pd(fscal,cutoff_mask);
1456 /* Calculate temporary vectorial force */
1457 tx = _mm_mul_pd(fscal,dx12);
1458 ty = _mm_mul_pd(fscal,dy12);
1459 tz = _mm_mul_pd(fscal,dz12);
1461 /* Update vectorial force */
1462 fix1 = _mm_add_pd(fix1,tx);
1463 fiy1 = _mm_add_pd(fiy1,ty);
1464 fiz1 = _mm_add_pd(fiz1,tz);
1466 fjx2 = _mm_add_pd(fjx2,tx);
1467 fjy2 = _mm_add_pd(fjy2,ty);
1468 fjz2 = _mm_add_pd(fjz2,tz);
1472 /**************************
1473 * CALCULATE INTERACTIONS *
1474 **************************/
1476 if (gmx_mm_any_lt(rsq20,rcutoff2))
1479 /* REACTION-FIELD ELECTROSTATICS */
1480 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1482 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1486 fscal = _mm_and_pd(fscal,cutoff_mask);
1488 /* Calculate temporary vectorial force */
1489 tx = _mm_mul_pd(fscal,dx20);
1490 ty = _mm_mul_pd(fscal,dy20);
1491 tz = _mm_mul_pd(fscal,dz20);
1493 /* Update vectorial force */
1494 fix2 = _mm_add_pd(fix2,tx);
1495 fiy2 = _mm_add_pd(fiy2,ty);
1496 fiz2 = _mm_add_pd(fiz2,tz);
1498 fjx0 = _mm_add_pd(fjx0,tx);
1499 fjy0 = _mm_add_pd(fjy0,ty);
1500 fjz0 = _mm_add_pd(fjz0,tz);
1504 /**************************
1505 * CALCULATE INTERACTIONS *
1506 **************************/
1508 if (gmx_mm_any_lt(rsq21,rcutoff2))
1511 /* REACTION-FIELD ELECTROSTATICS */
1512 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1514 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1518 fscal = _mm_and_pd(fscal,cutoff_mask);
1520 /* Calculate temporary vectorial force */
1521 tx = _mm_mul_pd(fscal,dx21);
1522 ty = _mm_mul_pd(fscal,dy21);
1523 tz = _mm_mul_pd(fscal,dz21);
1525 /* Update vectorial force */
1526 fix2 = _mm_add_pd(fix2,tx);
1527 fiy2 = _mm_add_pd(fiy2,ty);
1528 fiz2 = _mm_add_pd(fiz2,tz);
1530 fjx1 = _mm_add_pd(fjx1,tx);
1531 fjy1 = _mm_add_pd(fjy1,ty);
1532 fjz1 = _mm_add_pd(fjz1,tz);
1536 /**************************
1537 * CALCULATE INTERACTIONS *
1538 **************************/
1540 if (gmx_mm_any_lt(rsq22,rcutoff2))
1543 /* REACTION-FIELD ELECTROSTATICS */
1544 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1546 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1550 fscal = _mm_and_pd(fscal,cutoff_mask);
1552 /* Calculate temporary vectorial force */
1553 tx = _mm_mul_pd(fscal,dx22);
1554 ty = _mm_mul_pd(fscal,dy22);
1555 tz = _mm_mul_pd(fscal,dz22);
1557 /* Update vectorial force */
1558 fix2 = _mm_add_pd(fix2,tx);
1559 fiy2 = _mm_add_pd(fiy2,ty);
1560 fiz2 = _mm_add_pd(fiz2,tz);
1562 fjx2 = _mm_add_pd(fjx2,tx);
1563 fjy2 = _mm_add_pd(fjy2,ty);
1564 fjz2 = _mm_add_pd(fjz2,tz);
1568 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1570 /* Inner loop uses 270 flops */
1573 if(jidx<j_index_end)
1577 j_coord_offsetA = DIM*jnrA;
1579 /* load j atom coordinates */
1580 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1581 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1583 /* Calculate displacement vector */
1584 dx00 = _mm_sub_pd(ix0,jx0);
1585 dy00 = _mm_sub_pd(iy0,jy0);
1586 dz00 = _mm_sub_pd(iz0,jz0);
1587 dx01 = _mm_sub_pd(ix0,jx1);
1588 dy01 = _mm_sub_pd(iy0,jy1);
1589 dz01 = _mm_sub_pd(iz0,jz1);
1590 dx02 = _mm_sub_pd(ix0,jx2);
1591 dy02 = _mm_sub_pd(iy0,jy2);
1592 dz02 = _mm_sub_pd(iz0,jz2);
1593 dx10 = _mm_sub_pd(ix1,jx0);
1594 dy10 = _mm_sub_pd(iy1,jy0);
1595 dz10 = _mm_sub_pd(iz1,jz0);
1596 dx11 = _mm_sub_pd(ix1,jx1);
1597 dy11 = _mm_sub_pd(iy1,jy1);
1598 dz11 = _mm_sub_pd(iz1,jz1);
1599 dx12 = _mm_sub_pd(ix1,jx2);
1600 dy12 = _mm_sub_pd(iy1,jy2);
1601 dz12 = _mm_sub_pd(iz1,jz2);
1602 dx20 = _mm_sub_pd(ix2,jx0);
1603 dy20 = _mm_sub_pd(iy2,jy0);
1604 dz20 = _mm_sub_pd(iz2,jz0);
1605 dx21 = _mm_sub_pd(ix2,jx1);
1606 dy21 = _mm_sub_pd(iy2,jy1);
1607 dz21 = _mm_sub_pd(iz2,jz1);
1608 dx22 = _mm_sub_pd(ix2,jx2);
1609 dy22 = _mm_sub_pd(iy2,jy2);
1610 dz22 = _mm_sub_pd(iz2,jz2);
1612 /* Calculate squared distance and things based on it */
1613 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1614 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1615 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1616 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1617 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1618 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1619 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1620 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1621 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1623 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1624 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1625 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1626 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1627 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1628 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1629 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1630 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1631 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1633 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1634 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1635 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1636 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1637 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1638 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1639 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1640 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1641 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1643 fjx0 = _mm_setzero_pd();
1644 fjy0 = _mm_setzero_pd();
1645 fjz0 = _mm_setzero_pd();
1646 fjx1 = _mm_setzero_pd();
1647 fjy1 = _mm_setzero_pd();
1648 fjz1 = _mm_setzero_pd();
1649 fjx2 = _mm_setzero_pd();
1650 fjy2 = _mm_setzero_pd();
1651 fjz2 = _mm_setzero_pd();
1653 /**************************
1654 * CALCULATE INTERACTIONS *
1655 **************************/
1657 if (gmx_mm_any_lt(rsq00,rcutoff2))
1660 /* REACTION-FIELD ELECTROSTATICS */
1661 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
1663 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1667 fscal = _mm_and_pd(fscal,cutoff_mask);
1669 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1671 /* Calculate temporary vectorial force */
1672 tx = _mm_mul_pd(fscal,dx00);
1673 ty = _mm_mul_pd(fscal,dy00);
1674 tz = _mm_mul_pd(fscal,dz00);
1676 /* Update vectorial force */
1677 fix0 = _mm_add_pd(fix0,tx);
1678 fiy0 = _mm_add_pd(fiy0,ty);
1679 fiz0 = _mm_add_pd(fiz0,tz);
1681 fjx0 = _mm_add_pd(fjx0,tx);
1682 fjy0 = _mm_add_pd(fjy0,ty);
1683 fjz0 = _mm_add_pd(fjz0,tz);
1687 /**************************
1688 * CALCULATE INTERACTIONS *
1689 **************************/
1691 if (gmx_mm_any_lt(rsq01,rcutoff2))
1694 /* REACTION-FIELD ELECTROSTATICS */
1695 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
1697 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
1701 fscal = _mm_and_pd(fscal,cutoff_mask);
1703 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1705 /* Calculate temporary vectorial force */
1706 tx = _mm_mul_pd(fscal,dx01);
1707 ty = _mm_mul_pd(fscal,dy01);
1708 tz = _mm_mul_pd(fscal,dz01);
1710 /* Update vectorial force */
1711 fix0 = _mm_add_pd(fix0,tx);
1712 fiy0 = _mm_add_pd(fiy0,ty);
1713 fiz0 = _mm_add_pd(fiz0,tz);
1715 fjx1 = _mm_add_pd(fjx1,tx);
1716 fjy1 = _mm_add_pd(fjy1,ty);
1717 fjz1 = _mm_add_pd(fjz1,tz);
1721 /**************************
1722 * CALCULATE INTERACTIONS *
1723 **************************/
1725 if (gmx_mm_any_lt(rsq02,rcutoff2))
1728 /* REACTION-FIELD ELECTROSTATICS */
1729 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
1731 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
1735 fscal = _mm_and_pd(fscal,cutoff_mask);
1737 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1739 /* Calculate temporary vectorial force */
1740 tx = _mm_mul_pd(fscal,dx02);
1741 ty = _mm_mul_pd(fscal,dy02);
1742 tz = _mm_mul_pd(fscal,dz02);
1744 /* Update vectorial force */
1745 fix0 = _mm_add_pd(fix0,tx);
1746 fiy0 = _mm_add_pd(fiy0,ty);
1747 fiz0 = _mm_add_pd(fiz0,tz);
1749 fjx2 = _mm_add_pd(fjx2,tx);
1750 fjy2 = _mm_add_pd(fjy2,ty);
1751 fjz2 = _mm_add_pd(fjz2,tz);
1755 /**************************
1756 * CALCULATE INTERACTIONS *
1757 **************************/
1759 if (gmx_mm_any_lt(rsq10,rcutoff2))
1762 /* REACTION-FIELD ELECTROSTATICS */
1763 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1765 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1769 fscal = _mm_and_pd(fscal,cutoff_mask);
1771 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1773 /* Calculate temporary vectorial force */
1774 tx = _mm_mul_pd(fscal,dx10);
1775 ty = _mm_mul_pd(fscal,dy10);
1776 tz = _mm_mul_pd(fscal,dz10);
1778 /* Update vectorial force */
1779 fix1 = _mm_add_pd(fix1,tx);
1780 fiy1 = _mm_add_pd(fiy1,ty);
1781 fiz1 = _mm_add_pd(fiz1,tz);
1783 fjx0 = _mm_add_pd(fjx0,tx);
1784 fjy0 = _mm_add_pd(fjy0,ty);
1785 fjz0 = _mm_add_pd(fjz0,tz);
1789 /**************************
1790 * CALCULATE INTERACTIONS *
1791 **************************/
1793 if (gmx_mm_any_lt(rsq11,rcutoff2))
1796 /* REACTION-FIELD ELECTROSTATICS */
1797 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1799 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1803 fscal = _mm_and_pd(fscal,cutoff_mask);
1805 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1807 /* Calculate temporary vectorial force */
1808 tx = _mm_mul_pd(fscal,dx11);
1809 ty = _mm_mul_pd(fscal,dy11);
1810 tz = _mm_mul_pd(fscal,dz11);
1812 /* Update vectorial force */
1813 fix1 = _mm_add_pd(fix1,tx);
1814 fiy1 = _mm_add_pd(fiy1,ty);
1815 fiz1 = _mm_add_pd(fiz1,tz);
1817 fjx1 = _mm_add_pd(fjx1,tx);
1818 fjy1 = _mm_add_pd(fjy1,ty);
1819 fjz1 = _mm_add_pd(fjz1,tz);
1823 /**************************
1824 * CALCULATE INTERACTIONS *
1825 **************************/
1827 if (gmx_mm_any_lt(rsq12,rcutoff2))
1830 /* REACTION-FIELD ELECTROSTATICS */
1831 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1833 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1837 fscal = _mm_and_pd(fscal,cutoff_mask);
1839 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1841 /* Calculate temporary vectorial force */
1842 tx = _mm_mul_pd(fscal,dx12);
1843 ty = _mm_mul_pd(fscal,dy12);
1844 tz = _mm_mul_pd(fscal,dz12);
1846 /* Update vectorial force */
1847 fix1 = _mm_add_pd(fix1,tx);
1848 fiy1 = _mm_add_pd(fiy1,ty);
1849 fiz1 = _mm_add_pd(fiz1,tz);
1851 fjx2 = _mm_add_pd(fjx2,tx);
1852 fjy2 = _mm_add_pd(fjy2,ty);
1853 fjz2 = _mm_add_pd(fjz2,tz);
1857 /**************************
1858 * CALCULATE INTERACTIONS *
1859 **************************/
1861 if (gmx_mm_any_lt(rsq20,rcutoff2))
1864 /* REACTION-FIELD ELECTROSTATICS */
1865 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1867 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1871 fscal = _mm_and_pd(fscal,cutoff_mask);
1873 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1875 /* Calculate temporary vectorial force */
1876 tx = _mm_mul_pd(fscal,dx20);
1877 ty = _mm_mul_pd(fscal,dy20);
1878 tz = _mm_mul_pd(fscal,dz20);
1880 /* Update vectorial force */
1881 fix2 = _mm_add_pd(fix2,tx);
1882 fiy2 = _mm_add_pd(fiy2,ty);
1883 fiz2 = _mm_add_pd(fiz2,tz);
1885 fjx0 = _mm_add_pd(fjx0,tx);
1886 fjy0 = _mm_add_pd(fjy0,ty);
1887 fjz0 = _mm_add_pd(fjz0,tz);
1891 /**************************
1892 * CALCULATE INTERACTIONS *
1893 **************************/
1895 if (gmx_mm_any_lt(rsq21,rcutoff2))
1898 /* REACTION-FIELD ELECTROSTATICS */
1899 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1901 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1905 fscal = _mm_and_pd(fscal,cutoff_mask);
1907 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1909 /* Calculate temporary vectorial force */
1910 tx = _mm_mul_pd(fscal,dx21);
1911 ty = _mm_mul_pd(fscal,dy21);
1912 tz = _mm_mul_pd(fscal,dz21);
1914 /* Update vectorial force */
1915 fix2 = _mm_add_pd(fix2,tx);
1916 fiy2 = _mm_add_pd(fiy2,ty);
1917 fiz2 = _mm_add_pd(fiz2,tz);
1919 fjx1 = _mm_add_pd(fjx1,tx);
1920 fjy1 = _mm_add_pd(fjy1,ty);
1921 fjz1 = _mm_add_pd(fjz1,tz);
1925 /**************************
1926 * CALCULATE INTERACTIONS *
1927 **************************/
1929 if (gmx_mm_any_lt(rsq22,rcutoff2))
1932 /* REACTION-FIELD ELECTROSTATICS */
1933 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1935 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1939 fscal = _mm_and_pd(fscal,cutoff_mask);
1941 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1943 /* Calculate temporary vectorial force */
1944 tx = _mm_mul_pd(fscal,dx22);
1945 ty = _mm_mul_pd(fscal,dy22);
1946 tz = _mm_mul_pd(fscal,dz22);
1948 /* Update vectorial force */
1949 fix2 = _mm_add_pd(fix2,tx);
1950 fiy2 = _mm_add_pd(fiy2,ty);
1951 fiz2 = _mm_add_pd(fiz2,tz);
1953 fjx2 = _mm_add_pd(fjx2,tx);
1954 fjy2 = _mm_add_pd(fjy2,ty);
1955 fjz2 = _mm_add_pd(fjz2,tz);
1959 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1961 /* Inner loop uses 270 flops */
1964 /* End of innermost loop */
1966 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1967 f+i_coord_offset,fshift+i_shift_offset);
1969 /* Increment number of inner iterations */
1970 inneriter += j_index_end - j_index_start;
1972 /* Outer loop uses 18 flops */
1975 /* Increment number of outer iterations */
1978 /* Update outer/inner flops */
1980 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*270);