2 * Note: this file was generated by the Gromacs sse2_single kernel generator.
4 * This source code is part of
8 * Copyright (c) 2001-2012, The GROMACS Development Team
10 * Gromacs is a library for molecular simulation and trajectory analysis,
11 * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
12 * a full list of developers and information, check out http://www.gromacs.org
14 * This program is free software; you can redistribute it and/or modify it under
15 * the terms of the GNU Lesser General Public License as published by the Free
16 * Software Foundation; either version 2 of the License, or (at your option) any
19 * To help fund GROMACS development, we humbly ask that you cite
20 * the papers people have written on it - you can find them on the website.
28 #include "../nb_kernel.h"
29 #include "types/simple.h"
33 #include "gmx_math_x86_sse2_single.h"
34 #include "kernelutil_x86_sse2_single.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwNone_GeomW3W3_VF_sse2_single
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: None
40 * Geometry: Water3-Water3
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRF_VdwNone_GeomW3W3_VF_sse2_single
45 (t_nblist * gmx_restrict nlist,
46 rvec * gmx_restrict xx,
47 rvec * gmx_restrict ff,
48 t_forcerec * gmx_restrict fr,
49 t_mdatoms * gmx_restrict mdatoms,
50 nb_kernel_data_t * gmx_restrict kernel_data,
51 t_nrnb * gmx_restrict nrnb)
53 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
54 * just 0 for non-waters.
55 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
56 * jnr indices corresponding to data put in the four positions in the SIMD register.
58 int i_shift_offset,i_coord_offset,outeriter,inneriter;
59 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
60 int jnrA,jnrB,jnrC,jnrD;
61 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
62 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
63 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
65 real *shiftvec,*fshift,*x,*f;
66 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
68 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
70 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
72 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
74 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
75 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
76 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
77 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
78 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
79 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
80 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
81 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
82 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
83 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
84 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
85 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
86 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
87 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
88 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
89 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
90 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
92 __m128 dummy_mask,cutoff_mask;
93 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
94 __m128 one = _mm_set1_ps(1.0);
95 __m128 two = _mm_set1_ps(2.0);
101 jindex = nlist->jindex;
103 shiftidx = nlist->shift;
105 shiftvec = fr->shift_vec[0];
106 fshift = fr->fshift[0];
107 facel = _mm_set1_ps(fr->epsfac);
108 charge = mdatoms->chargeA;
109 krf = _mm_set1_ps(fr->ic->k_rf);
110 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
111 crf = _mm_set1_ps(fr->ic->c_rf);
113 /* Setup water-specific parameters */
114 inr = nlist->iinr[0];
115 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
116 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
117 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
119 jq0 = _mm_set1_ps(charge[inr+0]);
120 jq1 = _mm_set1_ps(charge[inr+1]);
121 jq2 = _mm_set1_ps(charge[inr+2]);
122 qq00 = _mm_mul_ps(iq0,jq0);
123 qq01 = _mm_mul_ps(iq0,jq1);
124 qq02 = _mm_mul_ps(iq0,jq2);
125 qq10 = _mm_mul_ps(iq1,jq0);
126 qq11 = _mm_mul_ps(iq1,jq1);
127 qq12 = _mm_mul_ps(iq1,jq2);
128 qq20 = _mm_mul_ps(iq2,jq0);
129 qq21 = _mm_mul_ps(iq2,jq1);
130 qq22 = _mm_mul_ps(iq2,jq2);
132 /* Avoid stupid compiler warnings */
133 jnrA = jnrB = jnrC = jnrD = 0;
142 for(iidx=0;iidx<4*DIM;iidx++)
147 /* Start outer loop over neighborlists */
148 for(iidx=0; iidx<nri; iidx++)
150 /* Load shift vector for this list */
151 i_shift_offset = DIM*shiftidx[iidx];
153 /* Load limits for loop over neighbors */
154 j_index_start = jindex[iidx];
155 j_index_end = jindex[iidx+1];
157 /* Get outer coordinate index */
159 i_coord_offset = DIM*inr;
161 /* Load i particle coords and add shift vector */
162 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
163 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
165 fix0 = _mm_setzero_ps();
166 fiy0 = _mm_setzero_ps();
167 fiz0 = _mm_setzero_ps();
168 fix1 = _mm_setzero_ps();
169 fiy1 = _mm_setzero_ps();
170 fiz1 = _mm_setzero_ps();
171 fix2 = _mm_setzero_ps();
172 fiy2 = _mm_setzero_ps();
173 fiz2 = _mm_setzero_ps();
175 /* Reset potential sums */
176 velecsum = _mm_setzero_ps();
178 /* Start inner kernel loop */
179 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
182 /* Get j neighbor index, and coordinate index */
187 j_coord_offsetA = DIM*jnrA;
188 j_coord_offsetB = DIM*jnrB;
189 j_coord_offsetC = DIM*jnrC;
190 j_coord_offsetD = DIM*jnrD;
192 /* load j atom coordinates */
193 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
194 x+j_coord_offsetC,x+j_coord_offsetD,
195 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
197 /* Calculate displacement vector */
198 dx00 = _mm_sub_ps(ix0,jx0);
199 dy00 = _mm_sub_ps(iy0,jy0);
200 dz00 = _mm_sub_ps(iz0,jz0);
201 dx01 = _mm_sub_ps(ix0,jx1);
202 dy01 = _mm_sub_ps(iy0,jy1);
203 dz01 = _mm_sub_ps(iz0,jz1);
204 dx02 = _mm_sub_ps(ix0,jx2);
205 dy02 = _mm_sub_ps(iy0,jy2);
206 dz02 = _mm_sub_ps(iz0,jz2);
207 dx10 = _mm_sub_ps(ix1,jx0);
208 dy10 = _mm_sub_ps(iy1,jy0);
209 dz10 = _mm_sub_ps(iz1,jz0);
210 dx11 = _mm_sub_ps(ix1,jx1);
211 dy11 = _mm_sub_ps(iy1,jy1);
212 dz11 = _mm_sub_ps(iz1,jz1);
213 dx12 = _mm_sub_ps(ix1,jx2);
214 dy12 = _mm_sub_ps(iy1,jy2);
215 dz12 = _mm_sub_ps(iz1,jz2);
216 dx20 = _mm_sub_ps(ix2,jx0);
217 dy20 = _mm_sub_ps(iy2,jy0);
218 dz20 = _mm_sub_ps(iz2,jz0);
219 dx21 = _mm_sub_ps(ix2,jx1);
220 dy21 = _mm_sub_ps(iy2,jy1);
221 dz21 = _mm_sub_ps(iz2,jz1);
222 dx22 = _mm_sub_ps(ix2,jx2);
223 dy22 = _mm_sub_ps(iy2,jy2);
224 dz22 = _mm_sub_ps(iz2,jz2);
226 /* Calculate squared distance and things based on it */
227 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
228 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
229 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
230 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
231 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
232 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
233 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
234 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
235 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
237 rinv00 = gmx_mm_invsqrt_ps(rsq00);
238 rinv01 = gmx_mm_invsqrt_ps(rsq01);
239 rinv02 = gmx_mm_invsqrt_ps(rsq02);
240 rinv10 = gmx_mm_invsqrt_ps(rsq10);
241 rinv11 = gmx_mm_invsqrt_ps(rsq11);
242 rinv12 = gmx_mm_invsqrt_ps(rsq12);
243 rinv20 = gmx_mm_invsqrt_ps(rsq20);
244 rinv21 = gmx_mm_invsqrt_ps(rsq21);
245 rinv22 = gmx_mm_invsqrt_ps(rsq22);
247 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
248 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
249 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
250 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
251 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
252 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
253 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
254 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
255 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
257 fjx0 = _mm_setzero_ps();
258 fjy0 = _mm_setzero_ps();
259 fjz0 = _mm_setzero_ps();
260 fjx1 = _mm_setzero_ps();
261 fjy1 = _mm_setzero_ps();
262 fjz1 = _mm_setzero_ps();
263 fjx2 = _mm_setzero_ps();
264 fjy2 = _mm_setzero_ps();
265 fjz2 = _mm_setzero_ps();
267 /**************************
268 * CALCULATE INTERACTIONS *
269 **************************/
271 /* REACTION-FIELD ELECTROSTATICS */
272 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
273 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
275 /* Update potential sum for this i atom from the interaction with this j atom. */
276 velecsum = _mm_add_ps(velecsum,velec);
280 /* Calculate temporary vectorial force */
281 tx = _mm_mul_ps(fscal,dx00);
282 ty = _mm_mul_ps(fscal,dy00);
283 tz = _mm_mul_ps(fscal,dz00);
285 /* Update vectorial force */
286 fix0 = _mm_add_ps(fix0,tx);
287 fiy0 = _mm_add_ps(fiy0,ty);
288 fiz0 = _mm_add_ps(fiz0,tz);
290 fjx0 = _mm_add_ps(fjx0,tx);
291 fjy0 = _mm_add_ps(fjy0,ty);
292 fjz0 = _mm_add_ps(fjz0,tz);
294 /**************************
295 * CALCULATE INTERACTIONS *
296 **************************/
298 /* REACTION-FIELD ELECTROSTATICS */
299 velec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_add_ps(rinv01,_mm_mul_ps(krf,rsq01)),crf));
300 felec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
302 /* Update potential sum for this i atom from the interaction with this j atom. */
303 velecsum = _mm_add_ps(velecsum,velec);
307 /* Calculate temporary vectorial force */
308 tx = _mm_mul_ps(fscal,dx01);
309 ty = _mm_mul_ps(fscal,dy01);
310 tz = _mm_mul_ps(fscal,dz01);
312 /* Update vectorial force */
313 fix0 = _mm_add_ps(fix0,tx);
314 fiy0 = _mm_add_ps(fiy0,ty);
315 fiz0 = _mm_add_ps(fiz0,tz);
317 fjx1 = _mm_add_ps(fjx1,tx);
318 fjy1 = _mm_add_ps(fjy1,ty);
319 fjz1 = _mm_add_ps(fjz1,tz);
321 /**************************
322 * CALCULATE INTERACTIONS *
323 **************************/
325 /* REACTION-FIELD ELECTROSTATICS */
326 velec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_add_ps(rinv02,_mm_mul_ps(krf,rsq02)),crf));
327 felec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
329 /* Update potential sum for this i atom from the interaction with this j atom. */
330 velecsum = _mm_add_ps(velecsum,velec);
334 /* Calculate temporary vectorial force */
335 tx = _mm_mul_ps(fscal,dx02);
336 ty = _mm_mul_ps(fscal,dy02);
337 tz = _mm_mul_ps(fscal,dz02);
339 /* Update vectorial force */
340 fix0 = _mm_add_ps(fix0,tx);
341 fiy0 = _mm_add_ps(fiy0,ty);
342 fiz0 = _mm_add_ps(fiz0,tz);
344 fjx2 = _mm_add_ps(fjx2,tx);
345 fjy2 = _mm_add_ps(fjy2,ty);
346 fjz2 = _mm_add_ps(fjz2,tz);
348 /**************************
349 * CALCULATE INTERACTIONS *
350 **************************/
352 /* REACTION-FIELD ELECTROSTATICS */
353 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
354 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
356 /* Update potential sum for this i atom from the interaction with this j atom. */
357 velecsum = _mm_add_ps(velecsum,velec);
361 /* Calculate temporary vectorial force */
362 tx = _mm_mul_ps(fscal,dx10);
363 ty = _mm_mul_ps(fscal,dy10);
364 tz = _mm_mul_ps(fscal,dz10);
366 /* Update vectorial force */
367 fix1 = _mm_add_ps(fix1,tx);
368 fiy1 = _mm_add_ps(fiy1,ty);
369 fiz1 = _mm_add_ps(fiz1,tz);
371 fjx0 = _mm_add_ps(fjx0,tx);
372 fjy0 = _mm_add_ps(fjy0,ty);
373 fjz0 = _mm_add_ps(fjz0,tz);
375 /**************************
376 * CALCULATE INTERACTIONS *
377 **************************/
379 /* REACTION-FIELD ELECTROSTATICS */
380 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
381 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
383 /* Update potential sum for this i atom from the interaction with this j atom. */
384 velecsum = _mm_add_ps(velecsum,velec);
388 /* Calculate temporary vectorial force */
389 tx = _mm_mul_ps(fscal,dx11);
390 ty = _mm_mul_ps(fscal,dy11);
391 tz = _mm_mul_ps(fscal,dz11);
393 /* Update vectorial force */
394 fix1 = _mm_add_ps(fix1,tx);
395 fiy1 = _mm_add_ps(fiy1,ty);
396 fiz1 = _mm_add_ps(fiz1,tz);
398 fjx1 = _mm_add_ps(fjx1,tx);
399 fjy1 = _mm_add_ps(fjy1,ty);
400 fjz1 = _mm_add_ps(fjz1,tz);
402 /**************************
403 * CALCULATE INTERACTIONS *
404 **************************/
406 /* REACTION-FIELD ELECTROSTATICS */
407 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
408 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
410 /* Update potential sum for this i atom from the interaction with this j atom. */
411 velecsum = _mm_add_ps(velecsum,velec);
415 /* Calculate temporary vectorial force */
416 tx = _mm_mul_ps(fscal,dx12);
417 ty = _mm_mul_ps(fscal,dy12);
418 tz = _mm_mul_ps(fscal,dz12);
420 /* Update vectorial force */
421 fix1 = _mm_add_ps(fix1,tx);
422 fiy1 = _mm_add_ps(fiy1,ty);
423 fiz1 = _mm_add_ps(fiz1,tz);
425 fjx2 = _mm_add_ps(fjx2,tx);
426 fjy2 = _mm_add_ps(fjy2,ty);
427 fjz2 = _mm_add_ps(fjz2,tz);
429 /**************************
430 * CALCULATE INTERACTIONS *
431 **************************/
433 /* REACTION-FIELD ELECTROSTATICS */
434 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
435 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
437 /* Update potential sum for this i atom from the interaction with this j atom. */
438 velecsum = _mm_add_ps(velecsum,velec);
442 /* Calculate temporary vectorial force */
443 tx = _mm_mul_ps(fscal,dx20);
444 ty = _mm_mul_ps(fscal,dy20);
445 tz = _mm_mul_ps(fscal,dz20);
447 /* Update vectorial force */
448 fix2 = _mm_add_ps(fix2,tx);
449 fiy2 = _mm_add_ps(fiy2,ty);
450 fiz2 = _mm_add_ps(fiz2,tz);
452 fjx0 = _mm_add_ps(fjx0,tx);
453 fjy0 = _mm_add_ps(fjy0,ty);
454 fjz0 = _mm_add_ps(fjz0,tz);
456 /**************************
457 * CALCULATE INTERACTIONS *
458 **************************/
460 /* REACTION-FIELD ELECTROSTATICS */
461 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
462 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
464 /* Update potential sum for this i atom from the interaction with this j atom. */
465 velecsum = _mm_add_ps(velecsum,velec);
469 /* Calculate temporary vectorial force */
470 tx = _mm_mul_ps(fscal,dx21);
471 ty = _mm_mul_ps(fscal,dy21);
472 tz = _mm_mul_ps(fscal,dz21);
474 /* Update vectorial force */
475 fix2 = _mm_add_ps(fix2,tx);
476 fiy2 = _mm_add_ps(fiy2,ty);
477 fiz2 = _mm_add_ps(fiz2,tz);
479 fjx1 = _mm_add_ps(fjx1,tx);
480 fjy1 = _mm_add_ps(fjy1,ty);
481 fjz1 = _mm_add_ps(fjz1,tz);
483 /**************************
484 * CALCULATE INTERACTIONS *
485 **************************/
487 /* REACTION-FIELD ELECTROSTATICS */
488 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
489 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
491 /* Update potential sum for this i atom from the interaction with this j atom. */
492 velecsum = _mm_add_ps(velecsum,velec);
496 /* Calculate temporary vectorial force */
497 tx = _mm_mul_ps(fscal,dx22);
498 ty = _mm_mul_ps(fscal,dy22);
499 tz = _mm_mul_ps(fscal,dz22);
501 /* Update vectorial force */
502 fix2 = _mm_add_ps(fix2,tx);
503 fiy2 = _mm_add_ps(fiy2,ty);
504 fiz2 = _mm_add_ps(fiz2,tz);
506 fjx2 = _mm_add_ps(fjx2,tx);
507 fjy2 = _mm_add_ps(fjy2,ty);
508 fjz2 = _mm_add_ps(fjz2,tz);
510 fjptrA = f+j_coord_offsetA;
511 fjptrB = f+j_coord_offsetB;
512 fjptrC = f+j_coord_offsetC;
513 fjptrD = f+j_coord_offsetD;
515 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
516 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
518 /* Inner loop uses 288 flops */
524 /* Get j neighbor index, and coordinate index */
525 jnrlistA = jjnr[jidx];
526 jnrlistB = jjnr[jidx+1];
527 jnrlistC = jjnr[jidx+2];
528 jnrlistD = jjnr[jidx+3];
529 /* Sign of each element will be negative for non-real atoms.
530 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
531 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
533 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
534 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
535 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
536 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
537 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
538 j_coord_offsetA = DIM*jnrA;
539 j_coord_offsetB = DIM*jnrB;
540 j_coord_offsetC = DIM*jnrC;
541 j_coord_offsetD = DIM*jnrD;
543 /* load j atom coordinates */
544 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
545 x+j_coord_offsetC,x+j_coord_offsetD,
546 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
548 /* Calculate displacement vector */
549 dx00 = _mm_sub_ps(ix0,jx0);
550 dy00 = _mm_sub_ps(iy0,jy0);
551 dz00 = _mm_sub_ps(iz0,jz0);
552 dx01 = _mm_sub_ps(ix0,jx1);
553 dy01 = _mm_sub_ps(iy0,jy1);
554 dz01 = _mm_sub_ps(iz0,jz1);
555 dx02 = _mm_sub_ps(ix0,jx2);
556 dy02 = _mm_sub_ps(iy0,jy2);
557 dz02 = _mm_sub_ps(iz0,jz2);
558 dx10 = _mm_sub_ps(ix1,jx0);
559 dy10 = _mm_sub_ps(iy1,jy0);
560 dz10 = _mm_sub_ps(iz1,jz0);
561 dx11 = _mm_sub_ps(ix1,jx1);
562 dy11 = _mm_sub_ps(iy1,jy1);
563 dz11 = _mm_sub_ps(iz1,jz1);
564 dx12 = _mm_sub_ps(ix1,jx2);
565 dy12 = _mm_sub_ps(iy1,jy2);
566 dz12 = _mm_sub_ps(iz1,jz2);
567 dx20 = _mm_sub_ps(ix2,jx0);
568 dy20 = _mm_sub_ps(iy2,jy0);
569 dz20 = _mm_sub_ps(iz2,jz0);
570 dx21 = _mm_sub_ps(ix2,jx1);
571 dy21 = _mm_sub_ps(iy2,jy1);
572 dz21 = _mm_sub_ps(iz2,jz1);
573 dx22 = _mm_sub_ps(ix2,jx2);
574 dy22 = _mm_sub_ps(iy2,jy2);
575 dz22 = _mm_sub_ps(iz2,jz2);
577 /* Calculate squared distance and things based on it */
578 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
579 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
580 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
581 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
582 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
583 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
584 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
585 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
586 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
588 rinv00 = gmx_mm_invsqrt_ps(rsq00);
589 rinv01 = gmx_mm_invsqrt_ps(rsq01);
590 rinv02 = gmx_mm_invsqrt_ps(rsq02);
591 rinv10 = gmx_mm_invsqrt_ps(rsq10);
592 rinv11 = gmx_mm_invsqrt_ps(rsq11);
593 rinv12 = gmx_mm_invsqrt_ps(rsq12);
594 rinv20 = gmx_mm_invsqrt_ps(rsq20);
595 rinv21 = gmx_mm_invsqrt_ps(rsq21);
596 rinv22 = gmx_mm_invsqrt_ps(rsq22);
598 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
599 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
600 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
601 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
602 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
603 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
604 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
605 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
606 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
608 fjx0 = _mm_setzero_ps();
609 fjy0 = _mm_setzero_ps();
610 fjz0 = _mm_setzero_ps();
611 fjx1 = _mm_setzero_ps();
612 fjy1 = _mm_setzero_ps();
613 fjz1 = _mm_setzero_ps();
614 fjx2 = _mm_setzero_ps();
615 fjy2 = _mm_setzero_ps();
616 fjz2 = _mm_setzero_ps();
618 /**************************
619 * CALCULATE INTERACTIONS *
620 **************************/
622 /* REACTION-FIELD ELECTROSTATICS */
623 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
624 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
626 /* Update potential sum for this i atom from the interaction with this j atom. */
627 velec = _mm_andnot_ps(dummy_mask,velec);
628 velecsum = _mm_add_ps(velecsum,velec);
632 fscal = _mm_andnot_ps(dummy_mask,fscal);
634 /* Calculate temporary vectorial force */
635 tx = _mm_mul_ps(fscal,dx00);
636 ty = _mm_mul_ps(fscal,dy00);
637 tz = _mm_mul_ps(fscal,dz00);
639 /* Update vectorial force */
640 fix0 = _mm_add_ps(fix0,tx);
641 fiy0 = _mm_add_ps(fiy0,ty);
642 fiz0 = _mm_add_ps(fiz0,tz);
644 fjx0 = _mm_add_ps(fjx0,tx);
645 fjy0 = _mm_add_ps(fjy0,ty);
646 fjz0 = _mm_add_ps(fjz0,tz);
648 /**************************
649 * CALCULATE INTERACTIONS *
650 **************************/
652 /* REACTION-FIELD ELECTROSTATICS */
653 velec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_add_ps(rinv01,_mm_mul_ps(krf,rsq01)),crf));
654 felec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
656 /* Update potential sum for this i atom from the interaction with this j atom. */
657 velec = _mm_andnot_ps(dummy_mask,velec);
658 velecsum = _mm_add_ps(velecsum,velec);
662 fscal = _mm_andnot_ps(dummy_mask,fscal);
664 /* Calculate temporary vectorial force */
665 tx = _mm_mul_ps(fscal,dx01);
666 ty = _mm_mul_ps(fscal,dy01);
667 tz = _mm_mul_ps(fscal,dz01);
669 /* Update vectorial force */
670 fix0 = _mm_add_ps(fix0,tx);
671 fiy0 = _mm_add_ps(fiy0,ty);
672 fiz0 = _mm_add_ps(fiz0,tz);
674 fjx1 = _mm_add_ps(fjx1,tx);
675 fjy1 = _mm_add_ps(fjy1,ty);
676 fjz1 = _mm_add_ps(fjz1,tz);
678 /**************************
679 * CALCULATE INTERACTIONS *
680 **************************/
682 /* REACTION-FIELD ELECTROSTATICS */
683 velec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_add_ps(rinv02,_mm_mul_ps(krf,rsq02)),crf));
684 felec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
686 /* Update potential sum for this i atom from the interaction with this j atom. */
687 velec = _mm_andnot_ps(dummy_mask,velec);
688 velecsum = _mm_add_ps(velecsum,velec);
692 fscal = _mm_andnot_ps(dummy_mask,fscal);
694 /* Calculate temporary vectorial force */
695 tx = _mm_mul_ps(fscal,dx02);
696 ty = _mm_mul_ps(fscal,dy02);
697 tz = _mm_mul_ps(fscal,dz02);
699 /* Update vectorial force */
700 fix0 = _mm_add_ps(fix0,tx);
701 fiy0 = _mm_add_ps(fiy0,ty);
702 fiz0 = _mm_add_ps(fiz0,tz);
704 fjx2 = _mm_add_ps(fjx2,tx);
705 fjy2 = _mm_add_ps(fjy2,ty);
706 fjz2 = _mm_add_ps(fjz2,tz);
708 /**************************
709 * CALCULATE INTERACTIONS *
710 **************************/
712 /* REACTION-FIELD ELECTROSTATICS */
713 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
714 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
716 /* Update potential sum for this i atom from the interaction with this j atom. */
717 velec = _mm_andnot_ps(dummy_mask,velec);
718 velecsum = _mm_add_ps(velecsum,velec);
722 fscal = _mm_andnot_ps(dummy_mask,fscal);
724 /* Calculate temporary vectorial force */
725 tx = _mm_mul_ps(fscal,dx10);
726 ty = _mm_mul_ps(fscal,dy10);
727 tz = _mm_mul_ps(fscal,dz10);
729 /* Update vectorial force */
730 fix1 = _mm_add_ps(fix1,tx);
731 fiy1 = _mm_add_ps(fiy1,ty);
732 fiz1 = _mm_add_ps(fiz1,tz);
734 fjx0 = _mm_add_ps(fjx0,tx);
735 fjy0 = _mm_add_ps(fjy0,ty);
736 fjz0 = _mm_add_ps(fjz0,tz);
738 /**************************
739 * CALCULATE INTERACTIONS *
740 **************************/
742 /* REACTION-FIELD ELECTROSTATICS */
743 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
744 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
746 /* Update potential sum for this i atom from the interaction with this j atom. */
747 velec = _mm_andnot_ps(dummy_mask,velec);
748 velecsum = _mm_add_ps(velecsum,velec);
752 fscal = _mm_andnot_ps(dummy_mask,fscal);
754 /* Calculate temporary vectorial force */
755 tx = _mm_mul_ps(fscal,dx11);
756 ty = _mm_mul_ps(fscal,dy11);
757 tz = _mm_mul_ps(fscal,dz11);
759 /* Update vectorial force */
760 fix1 = _mm_add_ps(fix1,tx);
761 fiy1 = _mm_add_ps(fiy1,ty);
762 fiz1 = _mm_add_ps(fiz1,tz);
764 fjx1 = _mm_add_ps(fjx1,tx);
765 fjy1 = _mm_add_ps(fjy1,ty);
766 fjz1 = _mm_add_ps(fjz1,tz);
768 /**************************
769 * CALCULATE INTERACTIONS *
770 **************************/
772 /* REACTION-FIELD ELECTROSTATICS */
773 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
774 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
776 /* Update potential sum for this i atom from the interaction with this j atom. */
777 velec = _mm_andnot_ps(dummy_mask,velec);
778 velecsum = _mm_add_ps(velecsum,velec);
782 fscal = _mm_andnot_ps(dummy_mask,fscal);
784 /* Calculate temporary vectorial force */
785 tx = _mm_mul_ps(fscal,dx12);
786 ty = _mm_mul_ps(fscal,dy12);
787 tz = _mm_mul_ps(fscal,dz12);
789 /* Update vectorial force */
790 fix1 = _mm_add_ps(fix1,tx);
791 fiy1 = _mm_add_ps(fiy1,ty);
792 fiz1 = _mm_add_ps(fiz1,tz);
794 fjx2 = _mm_add_ps(fjx2,tx);
795 fjy2 = _mm_add_ps(fjy2,ty);
796 fjz2 = _mm_add_ps(fjz2,tz);
798 /**************************
799 * CALCULATE INTERACTIONS *
800 **************************/
802 /* REACTION-FIELD ELECTROSTATICS */
803 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
804 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
806 /* Update potential sum for this i atom from the interaction with this j atom. */
807 velec = _mm_andnot_ps(dummy_mask,velec);
808 velecsum = _mm_add_ps(velecsum,velec);
812 fscal = _mm_andnot_ps(dummy_mask,fscal);
814 /* Calculate temporary vectorial force */
815 tx = _mm_mul_ps(fscal,dx20);
816 ty = _mm_mul_ps(fscal,dy20);
817 tz = _mm_mul_ps(fscal,dz20);
819 /* Update vectorial force */
820 fix2 = _mm_add_ps(fix2,tx);
821 fiy2 = _mm_add_ps(fiy2,ty);
822 fiz2 = _mm_add_ps(fiz2,tz);
824 fjx0 = _mm_add_ps(fjx0,tx);
825 fjy0 = _mm_add_ps(fjy0,ty);
826 fjz0 = _mm_add_ps(fjz0,tz);
828 /**************************
829 * CALCULATE INTERACTIONS *
830 **************************/
832 /* REACTION-FIELD ELECTROSTATICS */
833 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
834 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
836 /* Update potential sum for this i atom from the interaction with this j atom. */
837 velec = _mm_andnot_ps(dummy_mask,velec);
838 velecsum = _mm_add_ps(velecsum,velec);
842 fscal = _mm_andnot_ps(dummy_mask,fscal);
844 /* Calculate temporary vectorial force */
845 tx = _mm_mul_ps(fscal,dx21);
846 ty = _mm_mul_ps(fscal,dy21);
847 tz = _mm_mul_ps(fscal,dz21);
849 /* Update vectorial force */
850 fix2 = _mm_add_ps(fix2,tx);
851 fiy2 = _mm_add_ps(fiy2,ty);
852 fiz2 = _mm_add_ps(fiz2,tz);
854 fjx1 = _mm_add_ps(fjx1,tx);
855 fjy1 = _mm_add_ps(fjy1,ty);
856 fjz1 = _mm_add_ps(fjz1,tz);
858 /**************************
859 * CALCULATE INTERACTIONS *
860 **************************/
862 /* REACTION-FIELD ELECTROSTATICS */
863 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
864 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
866 /* Update potential sum for this i atom from the interaction with this j atom. */
867 velec = _mm_andnot_ps(dummy_mask,velec);
868 velecsum = _mm_add_ps(velecsum,velec);
872 fscal = _mm_andnot_ps(dummy_mask,fscal);
874 /* Calculate temporary vectorial force */
875 tx = _mm_mul_ps(fscal,dx22);
876 ty = _mm_mul_ps(fscal,dy22);
877 tz = _mm_mul_ps(fscal,dz22);
879 /* Update vectorial force */
880 fix2 = _mm_add_ps(fix2,tx);
881 fiy2 = _mm_add_ps(fiy2,ty);
882 fiz2 = _mm_add_ps(fiz2,tz);
884 fjx2 = _mm_add_ps(fjx2,tx);
885 fjy2 = _mm_add_ps(fjy2,ty);
886 fjz2 = _mm_add_ps(fjz2,tz);
888 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
889 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
890 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
891 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
893 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
894 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
896 /* Inner loop uses 288 flops */
899 /* End of innermost loop */
901 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
902 f+i_coord_offset,fshift+i_shift_offset);
905 /* Update potential energies */
906 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
908 /* Increment number of inner iterations */
909 inneriter += j_index_end - j_index_start;
911 /* Outer loop uses 19 flops */
914 /* Increment number of outer iterations */
917 /* Update outer/inner flops */
919 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*288);
922 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwNone_GeomW3W3_F_sse2_single
923 * Electrostatics interaction: ReactionField
924 * VdW interaction: None
925 * Geometry: Water3-Water3
926 * Calculate force/pot: Force
929 nb_kernel_ElecRF_VdwNone_GeomW3W3_F_sse2_single
930 (t_nblist * gmx_restrict nlist,
931 rvec * gmx_restrict xx,
932 rvec * gmx_restrict ff,
933 t_forcerec * gmx_restrict fr,
934 t_mdatoms * gmx_restrict mdatoms,
935 nb_kernel_data_t * gmx_restrict kernel_data,
936 t_nrnb * gmx_restrict nrnb)
938 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
939 * just 0 for non-waters.
940 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
941 * jnr indices corresponding to data put in the four positions in the SIMD register.
943 int i_shift_offset,i_coord_offset,outeriter,inneriter;
944 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
945 int jnrA,jnrB,jnrC,jnrD;
946 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
947 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
948 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
950 real *shiftvec,*fshift,*x,*f;
951 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
953 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
955 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
957 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
959 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
960 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
961 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
962 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
963 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
964 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
965 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
966 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
967 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
968 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
969 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
970 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
971 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
972 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
973 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
974 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
975 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
977 __m128 dummy_mask,cutoff_mask;
978 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
979 __m128 one = _mm_set1_ps(1.0);
980 __m128 two = _mm_set1_ps(2.0);
986 jindex = nlist->jindex;
988 shiftidx = nlist->shift;
990 shiftvec = fr->shift_vec[0];
991 fshift = fr->fshift[0];
992 facel = _mm_set1_ps(fr->epsfac);
993 charge = mdatoms->chargeA;
994 krf = _mm_set1_ps(fr->ic->k_rf);
995 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
996 crf = _mm_set1_ps(fr->ic->c_rf);
998 /* Setup water-specific parameters */
999 inr = nlist->iinr[0];
1000 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1001 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1002 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1004 jq0 = _mm_set1_ps(charge[inr+0]);
1005 jq1 = _mm_set1_ps(charge[inr+1]);
1006 jq2 = _mm_set1_ps(charge[inr+2]);
1007 qq00 = _mm_mul_ps(iq0,jq0);
1008 qq01 = _mm_mul_ps(iq0,jq1);
1009 qq02 = _mm_mul_ps(iq0,jq2);
1010 qq10 = _mm_mul_ps(iq1,jq0);
1011 qq11 = _mm_mul_ps(iq1,jq1);
1012 qq12 = _mm_mul_ps(iq1,jq2);
1013 qq20 = _mm_mul_ps(iq2,jq0);
1014 qq21 = _mm_mul_ps(iq2,jq1);
1015 qq22 = _mm_mul_ps(iq2,jq2);
1017 /* Avoid stupid compiler warnings */
1018 jnrA = jnrB = jnrC = jnrD = 0;
1019 j_coord_offsetA = 0;
1020 j_coord_offsetB = 0;
1021 j_coord_offsetC = 0;
1022 j_coord_offsetD = 0;
1027 for(iidx=0;iidx<4*DIM;iidx++)
1029 scratch[iidx] = 0.0;
1032 /* Start outer loop over neighborlists */
1033 for(iidx=0; iidx<nri; iidx++)
1035 /* Load shift vector for this list */
1036 i_shift_offset = DIM*shiftidx[iidx];
1038 /* Load limits for loop over neighbors */
1039 j_index_start = jindex[iidx];
1040 j_index_end = jindex[iidx+1];
1042 /* Get outer coordinate index */
1044 i_coord_offset = DIM*inr;
1046 /* Load i particle coords and add shift vector */
1047 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1048 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1050 fix0 = _mm_setzero_ps();
1051 fiy0 = _mm_setzero_ps();
1052 fiz0 = _mm_setzero_ps();
1053 fix1 = _mm_setzero_ps();
1054 fiy1 = _mm_setzero_ps();
1055 fiz1 = _mm_setzero_ps();
1056 fix2 = _mm_setzero_ps();
1057 fiy2 = _mm_setzero_ps();
1058 fiz2 = _mm_setzero_ps();
1060 /* Start inner kernel loop */
1061 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1064 /* Get j neighbor index, and coordinate index */
1066 jnrB = jjnr[jidx+1];
1067 jnrC = jjnr[jidx+2];
1068 jnrD = jjnr[jidx+3];
1069 j_coord_offsetA = DIM*jnrA;
1070 j_coord_offsetB = DIM*jnrB;
1071 j_coord_offsetC = DIM*jnrC;
1072 j_coord_offsetD = DIM*jnrD;
1074 /* load j atom coordinates */
1075 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1076 x+j_coord_offsetC,x+j_coord_offsetD,
1077 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1079 /* Calculate displacement vector */
1080 dx00 = _mm_sub_ps(ix0,jx0);
1081 dy00 = _mm_sub_ps(iy0,jy0);
1082 dz00 = _mm_sub_ps(iz0,jz0);
1083 dx01 = _mm_sub_ps(ix0,jx1);
1084 dy01 = _mm_sub_ps(iy0,jy1);
1085 dz01 = _mm_sub_ps(iz0,jz1);
1086 dx02 = _mm_sub_ps(ix0,jx2);
1087 dy02 = _mm_sub_ps(iy0,jy2);
1088 dz02 = _mm_sub_ps(iz0,jz2);
1089 dx10 = _mm_sub_ps(ix1,jx0);
1090 dy10 = _mm_sub_ps(iy1,jy0);
1091 dz10 = _mm_sub_ps(iz1,jz0);
1092 dx11 = _mm_sub_ps(ix1,jx1);
1093 dy11 = _mm_sub_ps(iy1,jy1);
1094 dz11 = _mm_sub_ps(iz1,jz1);
1095 dx12 = _mm_sub_ps(ix1,jx2);
1096 dy12 = _mm_sub_ps(iy1,jy2);
1097 dz12 = _mm_sub_ps(iz1,jz2);
1098 dx20 = _mm_sub_ps(ix2,jx0);
1099 dy20 = _mm_sub_ps(iy2,jy0);
1100 dz20 = _mm_sub_ps(iz2,jz0);
1101 dx21 = _mm_sub_ps(ix2,jx1);
1102 dy21 = _mm_sub_ps(iy2,jy1);
1103 dz21 = _mm_sub_ps(iz2,jz1);
1104 dx22 = _mm_sub_ps(ix2,jx2);
1105 dy22 = _mm_sub_ps(iy2,jy2);
1106 dz22 = _mm_sub_ps(iz2,jz2);
1108 /* Calculate squared distance and things based on it */
1109 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1110 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1111 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1112 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1113 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1114 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1115 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1116 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1117 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1119 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1120 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1121 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1122 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1123 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1124 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1125 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1126 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1127 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1129 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1130 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1131 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1132 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1133 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1134 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1135 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1136 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1137 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1139 fjx0 = _mm_setzero_ps();
1140 fjy0 = _mm_setzero_ps();
1141 fjz0 = _mm_setzero_ps();
1142 fjx1 = _mm_setzero_ps();
1143 fjy1 = _mm_setzero_ps();
1144 fjz1 = _mm_setzero_ps();
1145 fjx2 = _mm_setzero_ps();
1146 fjy2 = _mm_setzero_ps();
1147 fjz2 = _mm_setzero_ps();
1149 /**************************
1150 * CALCULATE INTERACTIONS *
1151 **************************/
1153 /* REACTION-FIELD ELECTROSTATICS */
1154 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
1158 /* Calculate temporary vectorial force */
1159 tx = _mm_mul_ps(fscal,dx00);
1160 ty = _mm_mul_ps(fscal,dy00);
1161 tz = _mm_mul_ps(fscal,dz00);
1163 /* Update vectorial force */
1164 fix0 = _mm_add_ps(fix0,tx);
1165 fiy0 = _mm_add_ps(fiy0,ty);
1166 fiz0 = _mm_add_ps(fiz0,tz);
1168 fjx0 = _mm_add_ps(fjx0,tx);
1169 fjy0 = _mm_add_ps(fjy0,ty);
1170 fjz0 = _mm_add_ps(fjz0,tz);
1172 /**************************
1173 * CALCULATE INTERACTIONS *
1174 **************************/
1176 /* REACTION-FIELD ELECTROSTATICS */
1177 felec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
1181 /* Calculate temporary vectorial force */
1182 tx = _mm_mul_ps(fscal,dx01);
1183 ty = _mm_mul_ps(fscal,dy01);
1184 tz = _mm_mul_ps(fscal,dz01);
1186 /* Update vectorial force */
1187 fix0 = _mm_add_ps(fix0,tx);
1188 fiy0 = _mm_add_ps(fiy0,ty);
1189 fiz0 = _mm_add_ps(fiz0,tz);
1191 fjx1 = _mm_add_ps(fjx1,tx);
1192 fjy1 = _mm_add_ps(fjy1,ty);
1193 fjz1 = _mm_add_ps(fjz1,tz);
1195 /**************************
1196 * CALCULATE INTERACTIONS *
1197 **************************/
1199 /* REACTION-FIELD ELECTROSTATICS */
1200 felec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
1204 /* Calculate temporary vectorial force */
1205 tx = _mm_mul_ps(fscal,dx02);
1206 ty = _mm_mul_ps(fscal,dy02);
1207 tz = _mm_mul_ps(fscal,dz02);
1209 /* Update vectorial force */
1210 fix0 = _mm_add_ps(fix0,tx);
1211 fiy0 = _mm_add_ps(fiy0,ty);
1212 fiz0 = _mm_add_ps(fiz0,tz);
1214 fjx2 = _mm_add_ps(fjx2,tx);
1215 fjy2 = _mm_add_ps(fjy2,ty);
1216 fjz2 = _mm_add_ps(fjz2,tz);
1218 /**************************
1219 * CALCULATE INTERACTIONS *
1220 **************************/
1222 /* REACTION-FIELD ELECTROSTATICS */
1223 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1227 /* Calculate temporary vectorial force */
1228 tx = _mm_mul_ps(fscal,dx10);
1229 ty = _mm_mul_ps(fscal,dy10);
1230 tz = _mm_mul_ps(fscal,dz10);
1232 /* Update vectorial force */
1233 fix1 = _mm_add_ps(fix1,tx);
1234 fiy1 = _mm_add_ps(fiy1,ty);
1235 fiz1 = _mm_add_ps(fiz1,tz);
1237 fjx0 = _mm_add_ps(fjx0,tx);
1238 fjy0 = _mm_add_ps(fjy0,ty);
1239 fjz0 = _mm_add_ps(fjz0,tz);
1241 /**************************
1242 * CALCULATE INTERACTIONS *
1243 **************************/
1245 /* REACTION-FIELD ELECTROSTATICS */
1246 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1250 /* Calculate temporary vectorial force */
1251 tx = _mm_mul_ps(fscal,dx11);
1252 ty = _mm_mul_ps(fscal,dy11);
1253 tz = _mm_mul_ps(fscal,dz11);
1255 /* Update vectorial force */
1256 fix1 = _mm_add_ps(fix1,tx);
1257 fiy1 = _mm_add_ps(fiy1,ty);
1258 fiz1 = _mm_add_ps(fiz1,tz);
1260 fjx1 = _mm_add_ps(fjx1,tx);
1261 fjy1 = _mm_add_ps(fjy1,ty);
1262 fjz1 = _mm_add_ps(fjz1,tz);
1264 /**************************
1265 * CALCULATE INTERACTIONS *
1266 **************************/
1268 /* REACTION-FIELD ELECTROSTATICS */
1269 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1273 /* Calculate temporary vectorial force */
1274 tx = _mm_mul_ps(fscal,dx12);
1275 ty = _mm_mul_ps(fscal,dy12);
1276 tz = _mm_mul_ps(fscal,dz12);
1278 /* Update vectorial force */
1279 fix1 = _mm_add_ps(fix1,tx);
1280 fiy1 = _mm_add_ps(fiy1,ty);
1281 fiz1 = _mm_add_ps(fiz1,tz);
1283 fjx2 = _mm_add_ps(fjx2,tx);
1284 fjy2 = _mm_add_ps(fjy2,ty);
1285 fjz2 = _mm_add_ps(fjz2,tz);
1287 /**************************
1288 * CALCULATE INTERACTIONS *
1289 **************************/
1291 /* REACTION-FIELD ELECTROSTATICS */
1292 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1296 /* Calculate temporary vectorial force */
1297 tx = _mm_mul_ps(fscal,dx20);
1298 ty = _mm_mul_ps(fscal,dy20);
1299 tz = _mm_mul_ps(fscal,dz20);
1301 /* Update vectorial force */
1302 fix2 = _mm_add_ps(fix2,tx);
1303 fiy2 = _mm_add_ps(fiy2,ty);
1304 fiz2 = _mm_add_ps(fiz2,tz);
1306 fjx0 = _mm_add_ps(fjx0,tx);
1307 fjy0 = _mm_add_ps(fjy0,ty);
1308 fjz0 = _mm_add_ps(fjz0,tz);
1310 /**************************
1311 * CALCULATE INTERACTIONS *
1312 **************************/
1314 /* REACTION-FIELD ELECTROSTATICS */
1315 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1319 /* Calculate temporary vectorial force */
1320 tx = _mm_mul_ps(fscal,dx21);
1321 ty = _mm_mul_ps(fscal,dy21);
1322 tz = _mm_mul_ps(fscal,dz21);
1324 /* Update vectorial force */
1325 fix2 = _mm_add_ps(fix2,tx);
1326 fiy2 = _mm_add_ps(fiy2,ty);
1327 fiz2 = _mm_add_ps(fiz2,tz);
1329 fjx1 = _mm_add_ps(fjx1,tx);
1330 fjy1 = _mm_add_ps(fjy1,ty);
1331 fjz1 = _mm_add_ps(fjz1,tz);
1333 /**************************
1334 * CALCULATE INTERACTIONS *
1335 **************************/
1337 /* REACTION-FIELD ELECTROSTATICS */
1338 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1342 /* Calculate temporary vectorial force */
1343 tx = _mm_mul_ps(fscal,dx22);
1344 ty = _mm_mul_ps(fscal,dy22);
1345 tz = _mm_mul_ps(fscal,dz22);
1347 /* Update vectorial force */
1348 fix2 = _mm_add_ps(fix2,tx);
1349 fiy2 = _mm_add_ps(fiy2,ty);
1350 fiz2 = _mm_add_ps(fiz2,tz);
1352 fjx2 = _mm_add_ps(fjx2,tx);
1353 fjy2 = _mm_add_ps(fjy2,ty);
1354 fjz2 = _mm_add_ps(fjz2,tz);
1356 fjptrA = f+j_coord_offsetA;
1357 fjptrB = f+j_coord_offsetB;
1358 fjptrC = f+j_coord_offsetC;
1359 fjptrD = f+j_coord_offsetD;
1361 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1362 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1364 /* Inner loop uses 243 flops */
1367 if(jidx<j_index_end)
1370 /* Get j neighbor index, and coordinate index */
1371 jnrlistA = jjnr[jidx];
1372 jnrlistB = jjnr[jidx+1];
1373 jnrlistC = jjnr[jidx+2];
1374 jnrlistD = jjnr[jidx+3];
1375 /* Sign of each element will be negative for non-real atoms.
1376 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1377 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1379 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1380 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1381 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1382 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1383 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1384 j_coord_offsetA = DIM*jnrA;
1385 j_coord_offsetB = DIM*jnrB;
1386 j_coord_offsetC = DIM*jnrC;
1387 j_coord_offsetD = DIM*jnrD;
1389 /* load j atom coordinates */
1390 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1391 x+j_coord_offsetC,x+j_coord_offsetD,
1392 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1394 /* Calculate displacement vector */
1395 dx00 = _mm_sub_ps(ix0,jx0);
1396 dy00 = _mm_sub_ps(iy0,jy0);
1397 dz00 = _mm_sub_ps(iz0,jz0);
1398 dx01 = _mm_sub_ps(ix0,jx1);
1399 dy01 = _mm_sub_ps(iy0,jy1);
1400 dz01 = _mm_sub_ps(iz0,jz1);
1401 dx02 = _mm_sub_ps(ix0,jx2);
1402 dy02 = _mm_sub_ps(iy0,jy2);
1403 dz02 = _mm_sub_ps(iz0,jz2);
1404 dx10 = _mm_sub_ps(ix1,jx0);
1405 dy10 = _mm_sub_ps(iy1,jy0);
1406 dz10 = _mm_sub_ps(iz1,jz0);
1407 dx11 = _mm_sub_ps(ix1,jx1);
1408 dy11 = _mm_sub_ps(iy1,jy1);
1409 dz11 = _mm_sub_ps(iz1,jz1);
1410 dx12 = _mm_sub_ps(ix1,jx2);
1411 dy12 = _mm_sub_ps(iy1,jy2);
1412 dz12 = _mm_sub_ps(iz1,jz2);
1413 dx20 = _mm_sub_ps(ix2,jx0);
1414 dy20 = _mm_sub_ps(iy2,jy0);
1415 dz20 = _mm_sub_ps(iz2,jz0);
1416 dx21 = _mm_sub_ps(ix2,jx1);
1417 dy21 = _mm_sub_ps(iy2,jy1);
1418 dz21 = _mm_sub_ps(iz2,jz1);
1419 dx22 = _mm_sub_ps(ix2,jx2);
1420 dy22 = _mm_sub_ps(iy2,jy2);
1421 dz22 = _mm_sub_ps(iz2,jz2);
1423 /* Calculate squared distance and things based on it */
1424 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1425 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1426 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1427 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1428 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1429 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1430 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1431 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1432 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1434 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1435 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1436 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1437 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1438 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1439 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1440 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1441 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1442 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1444 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1445 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1446 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1447 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1448 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1449 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1450 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1451 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1452 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1454 fjx0 = _mm_setzero_ps();
1455 fjy0 = _mm_setzero_ps();
1456 fjz0 = _mm_setzero_ps();
1457 fjx1 = _mm_setzero_ps();
1458 fjy1 = _mm_setzero_ps();
1459 fjz1 = _mm_setzero_ps();
1460 fjx2 = _mm_setzero_ps();
1461 fjy2 = _mm_setzero_ps();
1462 fjz2 = _mm_setzero_ps();
1464 /**************************
1465 * CALCULATE INTERACTIONS *
1466 **************************/
1468 /* REACTION-FIELD ELECTROSTATICS */
1469 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
1473 fscal = _mm_andnot_ps(dummy_mask,fscal);
1475 /* Calculate temporary vectorial force */
1476 tx = _mm_mul_ps(fscal,dx00);
1477 ty = _mm_mul_ps(fscal,dy00);
1478 tz = _mm_mul_ps(fscal,dz00);
1480 /* Update vectorial force */
1481 fix0 = _mm_add_ps(fix0,tx);
1482 fiy0 = _mm_add_ps(fiy0,ty);
1483 fiz0 = _mm_add_ps(fiz0,tz);
1485 fjx0 = _mm_add_ps(fjx0,tx);
1486 fjy0 = _mm_add_ps(fjy0,ty);
1487 fjz0 = _mm_add_ps(fjz0,tz);
1489 /**************************
1490 * CALCULATE INTERACTIONS *
1491 **************************/
1493 /* REACTION-FIELD ELECTROSTATICS */
1494 felec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
1498 fscal = _mm_andnot_ps(dummy_mask,fscal);
1500 /* Calculate temporary vectorial force */
1501 tx = _mm_mul_ps(fscal,dx01);
1502 ty = _mm_mul_ps(fscal,dy01);
1503 tz = _mm_mul_ps(fscal,dz01);
1505 /* Update vectorial force */
1506 fix0 = _mm_add_ps(fix0,tx);
1507 fiy0 = _mm_add_ps(fiy0,ty);
1508 fiz0 = _mm_add_ps(fiz0,tz);
1510 fjx1 = _mm_add_ps(fjx1,tx);
1511 fjy1 = _mm_add_ps(fjy1,ty);
1512 fjz1 = _mm_add_ps(fjz1,tz);
1514 /**************************
1515 * CALCULATE INTERACTIONS *
1516 **************************/
1518 /* REACTION-FIELD ELECTROSTATICS */
1519 felec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
1523 fscal = _mm_andnot_ps(dummy_mask,fscal);
1525 /* Calculate temporary vectorial force */
1526 tx = _mm_mul_ps(fscal,dx02);
1527 ty = _mm_mul_ps(fscal,dy02);
1528 tz = _mm_mul_ps(fscal,dz02);
1530 /* Update vectorial force */
1531 fix0 = _mm_add_ps(fix0,tx);
1532 fiy0 = _mm_add_ps(fiy0,ty);
1533 fiz0 = _mm_add_ps(fiz0,tz);
1535 fjx2 = _mm_add_ps(fjx2,tx);
1536 fjy2 = _mm_add_ps(fjy2,ty);
1537 fjz2 = _mm_add_ps(fjz2,tz);
1539 /**************************
1540 * CALCULATE INTERACTIONS *
1541 **************************/
1543 /* REACTION-FIELD ELECTROSTATICS */
1544 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1548 fscal = _mm_andnot_ps(dummy_mask,fscal);
1550 /* Calculate temporary vectorial force */
1551 tx = _mm_mul_ps(fscal,dx10);
1552 ty = _mm_mul_ps(fscal,dy10);
1553 tz = _mm_mul_ps(fscal,dz10);
1555 /* Update vectorial force */
1556 fix1 = _mm_add_ps(fix1,tx);
1557 fiy1 = _mm_add_ps(fiy1,ty);
1558 fiz1 = _mm_add_ps(fiz1,tz);
1560 fjx0 = _mm_add_ps(fjx0,tx);
1561 fjy0 = _mm_add_ps(fjy0,ty);
1562 fjz0 = _mm_add_ps(fjz0,tz);
1564 /**************************
1565 * CALCULATE INTERACTIONS *
1566 **************************/
1568 /* REACTION-FIELD ELECTROSTATICS */
1569 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1573 fscal = _mm_andnot_ps(dummy_mask,fscal);
1575 /* Calculate temporary vectorial force */
1576 tx = _mm_mul_ps(fscal,dx11);
1577 ty = _mm_mul_ps(fscal,dy11);
1578 tz = _mm_mul_ps(fscal,dz11);
1580 /* Update vectorial force */
1581 fix1 = _mm_add_ps(fix1,tx);
1582 fiy1 = _mm_add_ps(fiy1,ty);
1583 fiz1 = _mm_add_ps(fiz1,tz);
1585 fjx1 = _mm_add_ps(fjx1,tx);
1586 fjy1 = _mm_add_ps(fjy1,ty);
1587 fjz1 = _mm_add_ps(fjz1,tz);
1589 /**************************
1590 * CALCULATE INTERACTIONS *
1591 **************************/
1593 /* REACTION-FIELD ELECTROSTATICS */
1594 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1598 fscal = _mm_andnot_ps(dummy_mask,fscal);
1600 /* Calculate temporary vectorial force */
1601 tx = _mm_mul_ps(fscal,dx12);
1602 ty = _mm_mul_ps(fscal,dy12);
1603 tz = _mm_mul_ps(fscal,dz12);
1605 /* Update vectorial force */
1606 fix1 = _mm_add_ps(fix1,tx);
1607 fiy1 = _mm_add_ps(fiy1,ty);
1608 fiz1 = _mm_add_ps(fiz1,tz);
1610 fjx2 = _mm_add_ps(fjx2,tx);
1611 fjy2 = _mm_add_ps(fjy2,ty);
1612 fjz2 = _mm_add_ps(fjz2,tz);
1614 /**************************
1615 * CALCULATE INTERACTIONS *
1616 **************************/
1618 /* REACTION-FIELD ELECTROSTATICS */
1619 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1623 fscal = _mm_andnot_ps(dummy_mask,fscal);
1625 /* Calculate temporary vectorial force */
1626 tx = _mm_mul_ps(fscal,dx20);
1627 ty = _mm_mul_ps(fscal,dy20);
1628 tz = _mm_mul_ps(fscal,dz20);
1630 /* Update vectorial force */
1631 fix2 = _mm_add_ps(fix2,tx);
1632 fiy2 = _mm_add_ps(fiy2,ty);
1633 fiz2 = _mm_add_ps(fiz2,tz);
1635 fjx0 = _mm_add_ps(fjx0,tx);
1636 fjy0 = _mm_add_ps(fjy0,ty);
1637 fjz0 = _mm_add_ps(fjz0,tz);
1639 /**************************
1640 * CALCULATE INTERACTIONS *
1641 **************************/
1643 /* REACTION-FIELD ELECTROSTATICS */
1644 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1648 fscal = _mm_andnot_ps(dummy_mask,fscal);
1650 /* Calculate temporary vectorial force */
1651 tx = _mm_mul_ps(fscal,dx21);
1652 ty = _mm_mul_ps(fscal,dy21);
1653 tz = _mm_mul_ps(fscal,dz21);
1655 /* Update vectorial force */
1656 fix2 = _mm_add_ps(fix2,tx);
1657 fiy2 = _mm_add_ps(fiy2,ty);
1658 fiz2 = _mm_add_ps(fiz2,tz);
1660 fjx1 = _mm_add_ps(fjx1,tx);
1661 fjy1 = _mm_add_ps(fjy1,ty);
1662 fjz1 = _mm_add_ps(fjz1,tz);
1664 /**************************
1665 * CALCULATE INTERACTIONS *
1666 **************************/
1668 /* REACTION-FIELD ELECTROSTATICS */
1669 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1673 fscal = _mm_andnot_ps(dummy_mask,fscal);
1675 /* Calculate temporary vectorial force */
1676 tx = _mm_mul_ps(fscal,dx22);
1677 ty = _mm_mul_ps(fscal,dy22);
1678 tz = _mm_mul_ps(fscal,dz22);
1680 /* Update vectorial force */
1681 fix2 = _mm_add_ps(fix2,tx);
1682 fiy2 = _mm_add_ps(fiy2,ty);
1683 fiz2 = _mm_add_ps(fiz2,tz);
1685 fjx2 = _mm_add_ps(fjx2,tx);
1686 fjy2 = _mm_add_ps(fjy2,ty);
1687 fjz2 = _mm_add_ps(fjz2,tz);
1689 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1690 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1691 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1692 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1694 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1695 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1697 /* Inner loop uses 243 flops */
1700 /* End of innermost loop */
1702 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1703 f+i_coord_offset,fshift+i_shift_offset);
1705 /* Increment number of inner iterations */
1706 inneriter += j_index_end - j_index_start;
1708 /* Outer loop uses 18 flops */
1711 /* Increment number of outer iterations */
1714 /* Update outer/inner flops */
1716 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*243);