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_ElecCoul_VdwNone_GeomW3W3_VF_sse2_single
38 * Electrostatics interaction: Coulomb
39 * VdW interaction: None
40 * Geometry: Water3-Water3
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecCoul_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 j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
62 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
63 real shX,shY,shZ,rcutoff_scalar;
64 real *shiftvec,*fshift,*x,*f;
65 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
67 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
69 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
71 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
72 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
73 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
74 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
75 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
76 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
77 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
78 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
79 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
80 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
81 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
82 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
83 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
84 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
85 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
86 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
87 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
89 __m128 dummy_mask,cutoff_mask;
90 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
91 __m128 one = _mm_set1_ps(1.0);
92 __m128 two = _mm_set1_ps(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_ps(fr->epsfac);
105 charge = mdatoms->chargeA;
107 /* Setup water-specific parameters */
108 inr = nlist->iinr[0];
109 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
110 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
111 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
113 jq0 = _mm_set1_ps(charge[inr+0]);
114 jq1 = _mm_set1_ps(charge[inr+1]);
115 jq2 = _mm_set1_ps(charge[inr+2]);
116 qq00 = _mm_mul_ps(iq0,jq0);
117 qq01 = _mm_mul_ps(iq0,jq1);
118 qq02 = _mm_mul_ps(iq0,jq2);
119 qq10 = _mm_mul_ps(iq1,jq0);
120 qq11 = _mm_mul_ps(iq1,jq1);
121 qq12 = _mm_mul_ps(iq1,jq2);
122 qq20 = _mm_mul_ps(iq2,jq0);
123 qq21 = _mm_mul_ps(iq2,jq1);
124 qq22 = _mm_mul_ps(iq2,jq2);
126 /* Avoid stupid compiler warnings */
127 jnrA = jnrB = jnrC = jnrD = 0;
136 /* Start outer loop over neighborlists */
137 for(iidx=0; iidx<nri; iidx++)
139 /* Load shift vector for this list */
140 i_shift_offset = DIM*shiftidx[iidx];
141 shX = shiftvec[i_shift_offset+XX];
142 shY = shiftvec[i_shift_offset+YY];
143 shZ = shiftvec[i_shift_offset+ZZ];
145 /* Load limits for loop over neighbors */
146 j_index_start = jindex[iidx];
147 j_index_end = jindex[iidx+1];
149 /* Get outer coordinate index */
151 i_coord_offset = DIM*inr;
153 /* Load i particle coords and add shift vector */
154 ix0 = _mm_set1_ps(shX + x[i_coord_offset+DIM*0+XX]);
155 iy0 = _mm_set1_ps(shY + x[i_coord_offset+DIM*0+YY]);
156 iz0 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*0+ZZ]);
157 ix1 = _mm_set1_ps(shX + x[i_coord_offset+DIM*1+XX]);
158 iy1 = _mm_set1_ps(shY + x[i_coord_offset+DIM*1+YY]);
159 iz1 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*1+ZZ]);
160 ix2 = _mm_set1_ps(shX + x[i_coord_offset+DIM*2+XX]);
161 iy2 = _mm_set1_ps(shY + x[i_coord_offset+DIM*2+YY]);
162 iz2 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*2+ZZ]);
164 fix0 = _mm_setzero_ps();
165 fiy0 = _mm_setzero_ps();
166 fiz0 = _mm_setzero_ps();
167 fix1 = _mm_setzero_ps();
168 fiy1 = _mm_setzero_ps();
169 fiz1 = _mm_setzero_ps();
170 fix2 = _mm_setzero_ps();
171 fiy2 = _mm_setzero_ps();
172 fiz2 = _mm_setzero_ps();
174 /* Reset potential sums */
175 velecsum = _mm_setzero_ps();
177 /* Start inner kernel loop */
178 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
181 /* 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 /* COULOMB ELECTROSTATICS */
272 velec = _mm_mul_ps(qq00,rinv00);
273 felec = _mm_mul_ps(velec,rinvsq00);
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 /* COULOMB ELECTROSTATICS */
299 velec = _mm_mul_ps(qq01,rinv01);
300 felec = _mm_mul_ps(velec,rinvsq01);
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 /* COULOMB ELECTROSTATICS */
326 velec = _mm_mul_ps(qq02,rinv02);
327 felec = _mm_mul_ps(velec,rinvsq02);
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 /* COULOMB ELECTROSTATICS */
353 velec = _mm_mul_ps(qq10,rinv10);
354 felec = _mm_mul_ps(velec,rinvsq10);
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 /* COULOMB ELECTROSTATICS */
380 velec = _mm_mul_ps(qq11,rinv11);
381 felec = _mm_mul_ps(velec,rinvsq11);
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 /* COULOMB ELECTROSTATICS */
407 velec = _mm_mul_ps(qq12,rinv12);
408 felec = _mm_mul_ps(velec,rinvsq12);
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 /* COULOMB ELECTROSTATICS */
434 velec = _mm_mul_ps(qq20,rinv20);
435 felec = _mm_mul_ps(velec,rinvsq20);
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 /* COULOMB ELECTROSTATICS */
461 velec = _mm_mul_ps(qq21,rinv21);
462 felec = _mm_mul_ps(velec,rinvsq21);
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 /* COULOMB ELECTROSTATICS */
488 velec = _mm_mul_ps(qq22,rinv22);
489 felec = _mm_mul_ps(velec,rinvsq22);
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 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
511 f+j_coord_offsetC,f+j_coord_offsetD,
512 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
514 /* Inner loop uses 252 flops */
520 /* Get j neighbor index, and coordinate index */
526 /* Sign of each element will be negative for non-real atoms.
527 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
528 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
530 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
531 jnrA = (jnrA>=0) ? jnrA : 0;
532 jnrB = (jnrB>=0) ? jnrB : 0;
533 jnrC = (jnrC>=0) ? jnrC : 0;
534 jnrD = (jnrD>=0) ? jnrD : 0;
536 j_coord_offsetA = DIM*jnrA;
537 j_coord_offsetB = DIM*jnrB;
538 j_coord_offsetC = DIM*jnrC;
539 j_coord_offsetD = DIM*jnrD;
541 /* load j atom coordinates */
542 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
543 x+j_coord_offsetC,x+j_coord_offsetD,
544 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
546 /* Calculate displacement vector */
547 dx00 = _mm_sub_ps(ix0,jx0);
548 dy00 = _mm_sub_ps(iy0,jy0);
549 dz00 = _mm_sub_ps(iz0,jz0);
550 dx01 = _mm_sub_ps(ix0,jx1);
551 dy01 = _mm_sub_ps(iy0,jy1);
552 dz01 = _mm_sub_ps(iz0,jz1);
553 dx02 = _mm_sub_ps(ix0,jx2);
554 dy02 = _mm_sub_ps(iy0,jy2);
555 dz02 = _mm_sub_ps(iz0,jz2);
556 dx10 = _mm_sub_ps(ix1,jx0);
557 dy10 = _mm_sub_ps(iy1,jy0);
558 dz10 = _mm_sub_ps(iz1,jz0);
559 dx11 = _mm_sub_ps(ix1,jx1);
560 dy11 = _mm_sub_ps(iy1,jy1);
561 dz11 = _mm_sub_ps(iz1,jz1);
562 dx12 = _mm_sub_ps(ix1,jx2);
563 dy12 = _mm_sub_ps(iy1,jy2);
564 dz12 = _mm_sub_ps(iz1,jz2);
565 dx20 = _mm_sub_ps(ix2,jx0);
566 dy20 = _mm_sub_ps(iy2,jy0);
567 dz20 = _mm_sub_ps(iz2,jz0);
568 dx21 = _mm_sub_ps(ix2,jx1);
569 dy21 = _mm_sub_ps(iy2,jy1);
570 dz21 = _mm_sub_ps(iz2,jz1);
571 dx22 = _mm_sub_ps(ix2,jx2);
572 dy22 = _mm_sub_ps(iy2,jy2);
573 dz22 = _mm_sub_ps(iz2,jz2);
575 /* Calculate squared distance and things based on it */
576 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
577 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
578 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
579 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
580 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
581 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
582 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
583 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
584 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
586 rinv00 = gmx_mm_invsqrt_ps(rsq00);
587 rinv01 = gmx_mm_invsqrt_ps(rsq01);
588 rinv02 = gmx_mm_invsqrt_ps(rsq02);
589 rinv10 = gmx_mm_invsqrt_ps(rsq10);
590 rinv11 = gmx_mm_invsqrt_ps(rsq11);
591 rinv12 = gmx_mm_invsqrt_ps(rsq12);
592 rinv20 = gmx_mm_invsqrt_ps(rsq20);
593 rinv21 = gmx_mm_invsqrt_ps(rsq21);
594 rinv22 = gmx_mm_invsqrt_ps(rsq22);
596 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
597 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
598 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
599 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
600 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
601 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
602 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
603 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
604 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
606 fjx0 = _mm_setzero_ps();
607 fjy0 = _mm_setzero_ps();
608 fjz0 = _mm_setzero_ps();
609 fjx1 = _mm_setzero_ps();
610 fjy1 = _mm_setzero_ps();
611 fjz1 = _mm_setzero_ps();
612 fjx2 = _mm_setzero_ps();
613 fjy2 = _mm_setzero_ps();
614 fjz2 = _mm_setzero_ps();
616 /**************************
617 * CALCULATE INTERACTIONS *
618 **************************/
620 /* COULOMB ELECTROSTATICS */
621 velec = _mm_mul_ps(qq00,rinv00);
622 felec = _mm_mul_ps(velec,rinvsq00);
624 /* Update potential sum for this i atom from the interaction with this j atom. */
625 velec = _mm_andnot_ps(dummy_mask,velec);
626 velecsum = _mm_add_ps(velecsum,velec);
630 fscal = _mm_andnot_ps(dummy_mask,fscal);
632 /* Calculate temporary vectorial force */
633 tx = _mm_mul_ps(fscal,dx00);
634 ty = _mm_mul_ps(fscal,dy00);
635 tz = _mm_mul_ps(fscal,dz00);
637 /* Update vectorial force */
638 fix0 = _mm_add_ps(fix0,tx);
639 fiy0 = _mm_add_ps(fiy0,ty);
640 fiz0 = _mm_add_ps(fiz0,tz);
642 fjx0 = _mm_add_ps(fjx0,tx);
643 fjy0 = _mm_add_ps(fjy0,ty);
644 fjz0 = _mm_add_ps(fjz0,tz);
646 /**************************
647 * CALCULATE INTERACTIONS *
648 **************************/
650 /* COULOMB ELECTROSTATICS */
651 velec = _mm_mul_ps(qq01,rinv01);
652 felec = _mm_mul_ps(velec,rinvsq01);
654 /* Update potential sum for this i atom from the interaction with this j atom. */
655 velec = _mm_andnot_ps(dummy_mask,velec);
656 velecsum = _mm_add_ps(velecsum,velec);
660 fscal = _mm_andnot_ps(dummy_mask,fscal);
662 /* Calculate temporary vectorial force */
663 tx = _mm_mul_ps(fscal,dx01);
664 ty = _mm_mul_ps(fscal,dy01);
665 tz = _mm_mul_ps(fscal,dz01);
667 /* Update vectorial force */
668 fix0 = _mm_add_ps(fix0,tx);
669 fiy0 = _mm_add_ps(fiy0,ty);
670 fiz0 = _mm_add_ps(fiz0,tz);
672 fjx1 = _mm_add_ps(fjx1,tx);
673 fjy1 = _mm_add_ps(fjy1,ty);
674 fjz1 = _mm_add_ps(fjz1,tz);
676 /**************************
677 * CALCULATE INTERACTIONS *
678 **************************/
680 /* COULOMB ELECTROSTATICS */
681 velec = _mm_mul_ps(qq02,rinv02);
682 felec = _mm_mul_ps(velec,rinvsq02);
684 /* Update potential sum for this i atom from the interaction with this j atom. */
685 velec = _mm_andnot_ps(dummy_mask,velec);
686 velecsum = _mm_add_ps(velecsum,velec);
690 fscal = _mm_andnot_ps(dummy_mask,fscal);
692 /* Calculate temporary vectorial force */
693 tx = _mm_mul_ps(fscal,dx02);
694 ty = _mm_mul_ps(fscal,dy02);
695 tz = _mm_mul_ps(fscal,dz02);
697 /* Update vectorial force */
698 fix0 = _mm_add_ps(fix0,tx);
699 fiy0 = _mm_add_ps(fiy0,ty);
700 fiz0 = _mm_add_ps(fiz0,tz);
702 fjx2 = _mm_add_ps(fjx2,tx);
703 fjy2 = _mm_add_ps(fjy2,ty);
704 fjz2 = _mm_add_ps(fjz2,tz);
706 /**************************
707 * CALCULATE INTERACTIONS *
708 **************************/
710 /* COULOMB ELECTROSTATICS */
711 velec = _mm_mul_ps(qq10,rinv10);
712 felec = _mm_mul_ps(velec,rinvsq10);
714 /* Update potential sum for this i atom from the interaction with this j atom. */
715 velec = _mm_andnot_ps(dummy_mask,velec);
716 velecsum = _mm_add_ps(velecsum,velec);
720 fscal = _mm_andnot_ps(dummy_mask,fscal);
722 /* Calculate temporary vectorial force */
723 tx = _mm_mul_ps(fscal,dx10);
724 ty = _mm_mul_ps(fscal,dy10);
725 tz = _mm_mul_ps(fscal,dz10);
727 /* Update vectorial force */
728 fix1 = _mm_add_ps(fix1,tx);
729 fiy1 = _mm_add_ps(fiy1,ty);
730 fiz1 = _mm_add_ps(fiz1,tz);
732 fjx0 = _mm_add_ps(fjx0,tx);
733 fjy0 = _mm_add_ps(fjy0,ty);
734 fjz0 = _mm_add_ps(fjz0,tz);
736 /**************************
737 * CALCULATE INTERACTIONS *
738 **************************/
740 /* COULOMB ELECTROSTATICS */
741 velec = _mm_mul_ps(qq11,rinv11);
742 felec = _mm_mul_ps(velec,rinvsq11);
744 /* Update potential sum for this i atom from the interaction with this j atom. */
745 velec = _mm_andnot_ps(dummy_mask,velec);
746 velecsum = _mm_add_ps(velecsum,velec);
750 fscal = _mm_andnot_ps(dummy_mask,fscal);
752 /* Calculate temporary vectorial force */
753 tx = _mm_mul_ps(fscal,dx11);
754 ty = _mm_mul_ps(fscal,dy11);
755 tz = _mm_mul_ps(fscal,dz11);
757 /* Update vectorial force */
758 fix1 = _mm_add_ps(fix1,tx);
759 fiy1 = _mm_add_ps(fiy1,ty);
760 fiz1 = _mm_add_ps(fiz1,tz);
762 fjx1 = _mm_add_ps(fjx1,tx);
763 fjy1 = _mm_add_ps(fjy1,ty);
764 fjz1 = _mm_add_ps(fjz1,tz);
766 /**************************
767 * CALCULATE INTERACTIONS *
768 **************************/
770 /* COULOMB ELECTROSTATICS */
771 velec = _mm_mul_ps(qq12,rinv12);
772 felec = _mm_mul_ps(velec,rinvsq12);
774 /* Update potential sum for this i atom from the interaction with this j atom. */
775 velec = _mm_andnot_ps(dummy_mask,velec);
776 velecsum = _mm_add_ps(velecsum,velec);
780 fscal = _mm_andnot_ps(dummy_mask,fscal);
782 /* Calculate temporary vectorial force */
783 tx = _mm_mul_ps(fscal,dx12);
784 ty = _mm_mul_ps(fscal,dy12);
785 tz = _mm_mul_ps(fscal,dz12);
787 /* Update vectorial force */
788 fix1 = _mm_add_ps(fix1,tx);
789 fiy1 = _mm_add_ps(fiy1,ty);
790 fiz1 = _mm_add_ps(fiz1,tz);
792 fjx2 = _mm_add_ps(fjx2,tx);
793 fjy2 = _mm_add_ps(fjy2,ty);
794 fjz2 = _mm_add_ps(fjz2,tz);
796 /**************************
797 * CALCULATE INTERACTIONS *
798 **************************/
800 /* COULOMB ELECTROSTATICS */
801 velec = _mm_mul_ps(qq20,rinv20);
802 felec = _mm_mul_ps(velec,rinvsq20);
804 /* Update potential sum for this i atom from the interaction with this j atom. */
805 velec = _mm_andnot_ps(dummy_mask,velec);
806 velecsum = _mm_add_ps(velecsum,velec);
810 fscal = _mm_andnot_ps(dummy_mask,fscal);
812 /* Calculate temporary vectorial force */
813 tx = _mm_mul_ps(fscal,dx20);
814 ty = _mm_mul_ps(fscal,dy20);
815 tz = _mm_mul_ps(fscal,dz20);
817 /* Update vectorial force */
818 fix2 = _mm_add_ps(fix2,tx);
819 fiy2 = _mm_add_ps(fiy2,ty);
820 fiz2 = _mm_add_ps(fiz2,tz);
822 fjx0 = _mm_add_ps(fjx0,tx);
823 fjy0 = _mm_add_ps(fjy0,ty);
824 fjz0 = _mm_add_ps(fjz0,tz);
826 /**************************
827 * CALCULATE INTERACTIONS *
828 **************************/
830 /* COULOMB ELECTROSTATICS */
831 velec = _mm_mul_ps(qq21,rinv21);
832 felec = _mm_mul_ps(velec,rinvsq21);
834 /* Update potential sum for this i atom from the interaction with this j atom. */
835 velec = _mm_andnot_ps(dummy_mask,velec);
836 velecsum = _mm_add_ps(velecsum,velec);
840 fscal = _mm_andnot_ps(dummy_mask,fscal);
842 /* Calculate temporary vectorial force */
843 tx = _mm_mul_ps(fscal,dx21);
844 ty = _mm_mul_ps(fscal,dy21);
845 tz = _mm_mul_ps(fscal,dz21);
847 /* Update vectorial force */
848 fix2 = _mm_add_ps(fix2,tx);
849 fiy2 = _mm_add_ps(fiy2,ty);
850 fiz2 = _mm_add_ps(fiz2,tz);
852 fjx1 = _mm_add_ps(fjx1,tx);
853 fjy1 = _mm_add_ps(fjy1,ty);
854 fjz1 = _mm_add_ps(fjz1,tz);
856 /**************************
857 * CALCULATE INTERACTIONS *
858 **************************/
860 /* COULOMB ELECTROSTATICS */
861 velec = _mm_mul_ps(qq22,rinv22);
862 felec = _mm_mul_ps(velec,rinvsq22);
864 /* Update potential sum for this i atom from the interaction with this j atom. */
865 velec = _mm_andnot_ps(dummy_mask,velec);
866 velecsum = _mm_add_ps(velecsum,velec);
870 fscal = _mm_andnot_ps(dummy_mask,fscal);
872 /* Calculate temporary vectorial force */
873 tx = _mm_mul_ps(fscal,dx22);
874 ty = _mm_mul_ps(fscal,dy22);
875 tz = _mm_mul_ps(fscal,dz22);
877 /* Update vectorial force */
878 fix2 = _mm_add_ps(fix2,tx);
879 fiy2 = _mm_add_ps(fiy2,ty);
880 fiz2 = _mm_add_ps(fiz2,tz);
882 fjx2 = _mm_add_ps(fjx2,tx);
883 fjy2 = _mm_add_ps(fjy2,ty);
884 fjz2 = _mm_add_ps(fjz2,tz);
886 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
887 f+j_coord_offsetC,f+j_coord_offsetD,
888 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
890 /* Inner loop uses 252 flops */
893 /* End of innermost loop */
895 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
896 f+i_coord_offset,fshift+i_shift_offset);
899 /* Update potential energies */
900 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
902 /* Increment number of inner iterations */
903 inneriter += j_index_end - j_index_start;
905 /* Outer loop uses 28 flops */
908 /* Increment number of outer iterations */
911 /* Update outer/inner flops */
913 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*28 + inneriter*252);
916 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW3W3_F_sse2_single
917 * Electrostatics interaction: Coulomb
918 * VdW interaction: None
919 * Geometry: Water3-Water3
920 * Calculate force/pot: Force
923 nb_kernel_ElecCoul_VdwNone_GeomW3W3_F_sse2_single
924 (t_nblist * gmx_restrict nlist,
925 rvec * gmx_restrict xx,
926 rvec * gmx_restrict ff,
927 t_forcerec * gmx_restrict fr,
928 t_mdatoms * gmx_restrict mdatoms,
929 nb_kernel_data_t * gmx_restrict kernel_data,
930 t_nrnb * gmx_restrict nrnb)
932 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
933 * just 0 for non-waters.
934 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
935 * jnr indices corresponding to data put in the four positions in the SIMD register.
937 int i_shift_offset,i_coord_offset,outeriter,inneriter;
938 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
939 int jnrA,jnrB,jnrC,jnrD;
940 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
941 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
942 real shX,shY,shZ,rcutoff_scalar;
943 real *shiftvec,*fshift,*x,*f;
944 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
946 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
948 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
950 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
951 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
952 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
953 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
954 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
955 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
956 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
957 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
958 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
959 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
960 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
961 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
962 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
963 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
964 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
965 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
966 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
968 __m128 dummy_mask,cutoff_mask;
969 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
970 __m128 one = _mm_set1_ps(1.0);
971 __m128 two = _mm_set1_ps(2.0);
977 jindex = nlist->jindex;
979 shiftidx = nlist->shift;
981 shiftvec = fr->shift_vec[0];
982 fshift = fr->fshift[0];
983 facel = _mm_set1_ps(fr->epsfac);
984 charge = mdatoms->chargeA;
986 /* Setup water-specific parameters */
987 inr = nlist->iinr[0];
988 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
989 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
990 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
992 jq0 = _mm_set1_ps(charge[inr+0]);
993 jq1 = _mm_set1_ps(charge[inr+1]);
994 jq2 = _mm_set1_ps(charge[inr+2]);
995 qq00 = _mm_mul_ps(iq0,jq0);
996 qq01 = _mm_mul_ps(iq0,jq1);
997 qq02 = _mm_mul_ps(iq0,jq2);
998 qq10 = _mm_mul_ps(iq1,jq0);
999 qq11 = _mm_mul_ps(iq1,jq1);
1000 qq12 = _mm_mul_ps(iq1,jq2);
1001 qq20 = _mm_mul_ps(iq2,jq0);
1002 qq21 = _mm_mul_ps(iq2,jq1);
1003 qq22 = _mm_mul_ps(iq2,jq2);
1005 /* Avoid stupid compiler warnings */
1006 jnrA = jnrB = jnrC = jnrD = 0;
1007 j_coord_offsetA = 0;
1008 j_coord_offsetB = 0;
1009 j_coord_offsetC = 0;
1010 j_coord_offsetD = 0;
1015 /* Start outer loop over neighborlists */
1016 for(iidx=0; iidx<nri; iidx++)
1018 /* Load shift vector for this list */
1019 i_shift_offset = DIM*shiftidx[iidx];
1020 shX = shiftvec[i_shift_offset+XX];
1021 shY = shiftvec[i_shift_offset+YY];
1022 shZ = shiftvec[i_shift_offset+ZZ];
1024 /* Load limits for loop over neighbors */
1025 j_index_start = jindex[iidx];
1026 j_index_end = jindex[iidx+1];
1028 /* Get outer coordinate index */
1030 i_coord_offset = DIM*inr;
1032 /* Load i particle coords and add shift vector */
1033 ix0 = _mm_set1_ps(shX + x[i_coord_offset+DIM*0+XX]);
1034 iy0 = _mm_set1_ps(shY + x[i_coord_offset+DIM*0+YY]);
1035 iz0 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*0+ZZ]);
1036 ix1 = _mm_set1_ps(shX + x[i_coord_offset+DIM*1+XX]);
1037 iy1 = _mm_set1_ps(shY + x[i_coord_offset+DIM*1+YY]);
1038 iz1 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*1+ZZ]);
1039 ix2 = _mm_set1_ps(shX + x[i_coord_offset+DIM*2+XX]);
1040 iy2 = _mm_set1_ps(shY + x[i_coord_offset+DIM*2+YY]);
1041 iz2 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*2+ZZ]);
1043 fix0 = _mm_setzero_ps();
1044 fiy0 = _mm_setzero_ps();
1045 fiz0 = _mm_setzero_ps();
1046 fix1 = _mm_setzero_ps();
1047 fiy1 = _mm_setzero_ps();
1048 fiz1 = _mm_setzero_ps();
1049 fix2 = _mm_setzero_ps();
1050 fiy2 = _mm_setzero_ps();
1051 fiz2 = _mm_setzero_ps();
1053 /* Start inner kernel loop */
1054 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1057 /* Get j neighbor index, and coordinate index */
1059 jnrB = jjnr[jidx+1];
1060 jnrC = jjnr[jidx+2];
1061 jnrD = jjnr[jidx+3];
1063 j_coord_offsetA = DIM*jnrA;
1064 j_coord_offsetB = DIM*jnrB;
1065 j_coord_offsetC = DIM*jnrC;
1066 j_coord_offsetD = DIM*jnrD;
1068 /* load j atom coordinates */
1069 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1070 x+j_coord_offsetC,x+j_coord_offsetD,
1071 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1073 /* Calculate displacement vector */
1074 dx00 = _mm_sub_ps(ix0,jx0);
1075 dy00 = _mm_sub_ps(iy0,jy0);
1076 dz00 = _mm_sub_ps(iz0,jz0);
1077 dx01 = _mm_sub_ps(ix0,jx1);
1078 dy01 = _mm_sub_ps(iy0,jy1);
1079 dz01 = _mm_sub_ps(iz0,jz1);
1080 dx02 = _mm_sub_ps(ix0,jx2);
1081 dy02 = _mm_sub_ps(iy0,jy2);
1082 dz02 = _mm_sub_ps(iz0,jz2);
1083 dx10 = _mm_sub_ps(ix1,jx0);
1084 dy10 = _mm_sub_ps(iy1,jy0);
1085 dz10 = _mm_sub_ps(iz1,jz0);
1086 dx11 = _mm_sub_ps(ix1,jx1);
1087 dy11 = _mm_sub_ps(iy1,jy1);
1088 dz11 = _mm_sub_ps(iz1,jz1);
1089 dx12 = _mm_sub_ps(ix1,jx2);
1090 dy12 = _mm_sub_ps(iy1,jy2);
1091 dz12 = _mm_sub_ps(iz1,jz2);
1092 dx20 = _mm_sub_ps(ix2,jx0);
1093 dy20 = _mm_sub_ps(iy2,jy0);
1094 dz20 = _mm_sub_ps(iz2,jz0);
1095 dx21 = _mm_sub_ps(ix2,jx1);
1096 dy21 = _mm_sub_ps(iy2,jy1);
1097 dz21 = _mm_sub_ps(iz2,jz1);
1098 dx22 = _mm_sub_ps(ix2,jx2);
1099 dy22 = _mm_sub_ps(iy2,jy2);
1100 dz22 = _mm_sub_ps(iz2,jz2);
1102 /* Calculate squared distance and things based on it */
1103 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1104 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1105 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1106 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1107 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1108 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1109 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1110 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1111 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1113 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1114 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1115 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1116 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1117 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1118 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1119 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1120 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1121 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1123 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1124 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1125 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1126 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1127 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1128 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1129 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1130 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1131 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1133 fjx0 = _mm_setzero_ps();
1134 fjy0 = _mm_setzero_ps();
1135 fjz0 = _mm_setzero_ps();
1136 fjx1 = _mm_setzero_ps();
1137 fjy1 = _mm_setzero_ps();
1138 fjz1 = _mm_setzero_ps();
1139 fjx2 = _mm_setzero_ps();
1140 fjy2 = _mm_setzero_ps();
1141 fjz2 = _mm_setzero_ps();
1143 /**************************
1144 * CALCULATE INTERACTIONS *
1145 **************************/
1147 /* COULOMB ELECTROSTATICS */
1148 velec = _mm_mul_ps(qq00,rinv00);
1149 felec = _mm_mul_ps(velec,rinvsq00);
1153 /* Calculate temporary vectorial force */
1154 tx = _mm_mul_ps(fscal,dx00);
1155 ty = _mm_mul_ps(fscal,dy00);
1156 tz = _mm_mul_ps(fscal,dz00);
1158 /* Update vectorial force */
1159 fix0 = _mm_add_ps(fix0,tx);
1160 fiy0 = _mm_add_ps(fiy0,ty);
1161 fiz0 = _mm_add_ps(fiz0,tz);
1163 fjx0 = _mm_add_ps(fjx0,tx);
1164 fjy0 = _mm_add_ps(fjy0,ty);
1165 fjz0 = _mm_add_ps(fjz0,tz);
1167 /**************************
1168 * CALCULATE INTERACTIONS *
1169 **************************/
1171 /* COULOMB ELECTROSTATICS */
1172 velec = _mm_mul_ps(qq01,rinv01);
1173 felec = _mm_mul_ps(velec,rinvsq01);
1177 /* Calculate temporary vectorial force */
1178 tx = _mm_mul_ps(fscal,dx01);
1179 ty = _mm_mul_ps(fscal,dy01);
1180 tz = _mm_mul_ps(fscal,dz01);
1182 /* Update vectorial force */
1183 fix0 = _mm_add_ps(fix0,tx);
1184 fiy0 = _mm_add_ps(fiy0,ty);
1185 fiz0 = _mm_add_ps(fiz0,tz);
1187 fjx1 = _mm_add_ps(fjx1,tx);
1188 fjy1 = _mm_add_ps(fjy1,ty);
1189 fjz1 = _mm_add_ps(fjz1,tz);
1191 /**************************
1192 * CALCULATE INTERACTIONS *
1193 **************************/
1195 /* COULOMB ELECTROSTATICS */
1196 velec = _mm_mul_ps(qq02,rinv02);
1197 felec = _mm_mul_ps(velec,rinvsq02);
1201 /* Calculate temporary vectorial force */
1202 tx = _mm_mul_ps(fscal,dx02);
1203 ty = _mm_mul_ps(fscal,dy02);
1204 tz = _mm_mul_ps(fscal,dz02);
1206 /* Update vectorial force */
1207 fix0 = _mm_add_ps(fix0,tx);
1208 fiy0 = _mm_add_ps(fiy0,ty);
1209 fiz0 = _mm_add_ps(fiz0,tz);
1211 fjx2 = _mm_add_ps(fjx2,tx);
1212 fjy2 = _mm_add_ps(fjy2,ty);
1213 fjz2 = _mm_add_ps(fjz2,tz);
1215 /**************************
1216 * CALCULATE INTERACTIONS *
1217 **************************/
1219 /* COULOMB ELECTROSTATICS */
1220 velec = _mm_mul_ps(qq10,rinv10);
1221 felec = _mm_mul_ps(velec,rinvsq10);
1225 /* Calculate temporary vectorial force */
1226 tx = _mm_mul_ps(fscal,dx10);
1227 ty = _mm_mul_ps(fscal,dy10);
1228 tz = _mm_mul_ps(fscal,dz10);
1230 /* Update vectorial force */
1231 fix1 = _mm_add_ps(fix1,tx);
1232 fiy1 = _mm_add_ps(fiy1,ty);
1233 fiz1 = _mm_add_ps(fiz1,tz);
1235 fjx0 = _mm_add_ps(fjx0,tx);
1236 fjy0 = _mm_add_ps(fjy0,ty);
1237 fjz0 = _mm_add_ps(fjz0,tz);
1239 /**************************
1240 * CALCULATE INTERACTIONS *
1241 **************************/
1243 /* COULOMB ELECTROSTATICS */
1244 velec = _mm_mul_ps(qq11,rinv11);
1245 felec = _mm_mul_ps(velec,rinvsq11);
1249 /* Calculate temporary vectorial force */
1250 tx = _mm_mul_ps(fscal,dx11);
1251 ty = _mm_mul_ps(fscal,dy11);
1252 tz = _mm_mul_ps(fscal,dz11);
1254 /* Update vectorial force */
1255 fix1 = _mm_add_ps(fix1,tx);
1256 fiy1 = _mm_add_ps(fiy1,ty);
1257 fiz1 = _mm_add_ps(fiz1,tz);
1259 fjx1 = _mm_add_ps(fjx1,tx);
1260 fjy1 = _mm_add_ps(fjy1,ty);
1261 fjz1 = _mm_add_ps(fjz1,tz);
1263 /**************************
1264 * CALCULATE INTERACTIONS *
1265 **************************/
1267 /* COULOMB ELECTROSTATICS */
1268 velec = _mm_mul_ps(qq12,rinv12);
1269 felec = _mm_mul_ps(velec,rinvsq12);
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 /* COULOMB ELECTROSTATICS */
1292 velec = _mm_mul_ps(qq20,rinv20);
1293 felec = _mm_mul_ps(velec,rinvsq20);
1297 /* Calculate temporary vectorial force */
1298 tx = _mm_mul_ps(fscal,dx20);
1299 ty = _mm_mul_ps(fscal,dy20);
1300 tz = _mm_mul_ps(fscal,dz20);
1302 /* Update vectorial force */
1303 fix2 = _mm_add_ps(fix2,tx);
1304 fiy2 = _mm_add_ps(fiy2,ty);
1305 fiz2 = _mm_add_ps(fiz2,tz);
1307 fjx0 = _mm_add_ps(fjx0,tx);
1308 fjy0 = _mm_add_ps(fjy0,ty);
1309 fjz0 = _mm_add_ps(fjz0,tz);
1311 /**************************
1312 * CALCULATE INTERACTIONS *
1313 **************************/
1315 /* COULOMB ELECTROSTATICS */
1316 velec = _mm_mul_ps(qq21,rinv21);
1317 felec = _mm_mul_ps(velec,rinvsq21);
1321 /* Calculate temporary vectorial force */
1322 tx = _mm_mul_ps(fscal,dx21);
1323 ty = _mm_mul_ps(fscal,dy21);
1324 tz = _mm_mul_ps(fscal,dz21);
1326 /* Update vectorial force */
1327 fix2 = _mm_add_ps(fix2,tx);
1328 fiy2 = _mm_add_ps(fiy2,ty);
1329 fiz2 = _mm_add_ps(fiz2,tz);
1331 fjx1 = _mm_add_ps(fjx1,tx);
1332 fjy1 = _mm_add_ps(fjy1,ty);
1333 fjz1 = _mm_add_ps(fjz1,tz);
1335 /**************************
1336 * CALCULATE INTERACTIONS *
1337 **************************/
1339 /* COULOMB ELECTROSTATICS */
1340 velec = _mm_mul_ps(qq22,rinv22);
1341 felec = _mm_mul_ps(velec,rinvsq22);
1345 /* Calculate temporary vectorial force */
1346 tx = _mm_mul_ps(fscal,dx22);
1347 ty = _mm_mul_ps(fscal,dy22);
1348 tz = _mm_mul_ps(fscal,dz22);
1350 /* Update vectorial force */
1351 fix2 = _mm_add_ps(fix2,tx);
1352 fiy2 = _mm_add_ps(fiy2,ty);
1353 fiz2 = _mm_add_ps(fiz2,tz);
1355 fjx2 = _mm_add_ps(fjx2,tx);
1356 fjy2 = _mm_add_ps(fjy2,ty);
1357 fjz2 = _mm_add_ps(fjz2,tz);
1359 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1360 f+j_coord_offsetC,f+j_coord_offsetD,
1361 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1363 /* Inner loop uses 243 flops */
1366 if(jidx<j_index_end)
1369 /* Get j neighbor index, and coordinate index */
1371 jnrB = jjnr[jidx+1];
1372 jnrC = jjnr[jidx+2];
1373 jnrD = 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 = (jnrA>=0) ? jnrA : 0;
1381 jnrB = (jnrB>=0) ? jnrB : 0;
1382 jnrC = (jnrC>=0) ? jnrC : 0;
1383 jnrD = (jnrD>=0) ? jnrD : 0;
1385 j_coord_offsetA = DIM*jnrA;
1386 j_coord_offsetB = DIM*jnrB;
1387 j_coord_offsetC = DIM*jnrC;
1388 j_coord_offsetD = DIM*jnrD;
1390 /* load j atom coordinates */
1391 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1392 x+j_coord_offsetC,x+j_coord_offsetD,
1393 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1395 /* Calculate displacement vector */
1396 dx00 = _mm_sub_ps(ix0,jx0);
1397 dy00 = _mm_sub_ps(iy0,jy0);
1398 dz00 = _mm_sub_ps(iz0,jz0);
1399 dx01 = _mm_sub_ps(ix0,jx1);
1400 dy01 = _mm_sub_ps(iy0,jy1);
1401 dz01 = _mm_sub_ps(iz0,jz1);
1402 dx02 = _mm_sub_ps(ix0,jx2);
1403 dy02 = _mm_sub_ps(iy0,jy2);
1404 dz02 = _mm_sub_ps(iz0,jz2);
1405 dx10 = _mm_sub_ps(ix1,jx0);
1406 dy10 = _mm_sub_ps(iy1,jy0);
1407 dz10 = _mm_sub_ps(iz1,jz0);
1408 dx11 = _mm_sub_ps(ix1,jx1);
1409 dy11 = _mm_sub_ps(iy1,jy1);
1410 dz11 = _mm_sub_ps(iz1,jz1);
1411 dx12 = _mm_sub_ps(ix1,jx2);
1412 dy12 = _mm_sub_ps(iy1,jy2);
1413 dz12 = _mm_sub_ps(iz1,jz2);
1414 dx20 = _mm_sub_ps(ix2,jx0);
1415 dy20 = _mm_sub_ps(iy2,jy0);
1416 dz20 = _mm_sub_ps(iz2,jz0);
1417 dx21 = _mm_sub_ps(ix2,jx1);
1418 dy21 = _mm_sub_ps(iy2,jy1);
1419 dz21 = _mm_sub_ps(iz2,jz1);
1420 dx22 = _mm_sub_ps(ix2,jx2);
1421 dy22 = _mm_sub_ps(iy2,jy2);
1422 dz22 = _mm_sub_ps(iz2,jz2);
1424 /* Calculate squared distance and things based on it */
1425 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1426 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1427 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1428 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1429 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1430 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1431 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1432 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1433 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1435 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1436 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1437 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1438 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1439 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1440 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1441 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1442 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1443 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1445 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1446 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1447 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1448 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1449 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1450 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1451 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1452 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1453 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1455 fjx0 = _mm_setzero_ps();
1456 fjy0 = _mm_setzero_ps();
1457 fjz0 = _mm_setzero_ps();
1458 fjx1 = _mm_setzero_ps();
1459 fjy1 = _mm_setzero_ps();
1460 fjz1 = _mm_setzero_ps();
1461 fjx2 = _mm_setzero_ps();
1462 fjy2 = _mm_setzero_ps();
1463 fjz2 = _mm_setzero_ps();
1465 /**************************
1466 * CALCULATE INTERACTIONS *
1467 **************************/
1469 /* COULOMB ELECTROSTATICS */
1470 velec = _mm_mul_ps(qq00,rinv00);
1471 felec = _mm_mul_ps(velec,rinvsq00);
1475 fscal = _mm_andnot_ps(dummy_mask,fscal);
1477 /* Calculate temporary vectorial force */
1478 tx = _mm_mul_ps(fscal,dx00);
1479 ty = _mm_mul_ps(fscal,dy00);
1480 tz = _mm_mul_ps(fscal,dz00);
1482 /* Update vectorial force */
1483 fix0 = _mm_add_ps(fix0,tx);
1484 fiy0 = _mm_add_ps(fiy0,ty);
1485 fiz0 = _mm_add_ps(fiz0,tz);
1487 fjx0 = _mm_add_ps(fjx0,tx);
1488 fjy0 = _mm_add_ps(fjy0,ty);
1489 fjz0 = _mm_add_ps(fjz0,tz);
1491 /**************************
1492 * CALCULATE INTERACTIONS *
1493 **************************/
1495 /* COULOMB ELECTROSTATICS */
1496 velec = _mm_mul_ps(qq01,rinv01);
1497 felec = _mm_mul_ps(velec,rinvsq01);
1501 fscal = _mm_andnot_ps(dummy_mask,fscal);
1503 /* Calculate temporary vectorial force */
1504 tx = _mm_mul_ps(fscal,dx01);
1505 ty = _mm_mul_ps(fscal,dy01);
1506 tz = _mm_mul_ps(fscal,dz01);
1508 /* Update vectorial force */
1509 fix0 = _mm_add_ps(fix0,tx);
1510 fiy0 = _mm_add_ps(fiy0,ty);
1511 fiz0 = _mm_add_ps(fiz0,tz);
1513 fjx1 = _mm_add_ps(fjx1,tx);
1514 fjy1 = _mm_add_ps(fjy1,ty);
1515 fjz1 = _mm_add_ps(fjz1,tz);
1517 /**************************
1518 * CALCULATE INTERACTIONS *
1519 **************************/
1521 /* COULOMB ELECTROSTATICS */
1522 velec = _mm_mul_ps(qq02,rinv02);
1523 felec = _mm_mul_ps(velec,rinvsq02);
1527 fscal = _mm_andnot_ps(dummy_mask,fscal);
1529 /* Calculate temporary vectorial force */
1530 tx = _mm_mul_ps(fscal,dx02);
1531 ty = _mm_mul_ps(fscal,dy02);
1532 tz = _mm_mul_ps(fscal,dz02);
1534 /* Update vectorial force */
1535 fix0 = _mm_add_ps(fix0,tx);
1536 fiy0 = _mm_add_ps(fiy0,ty);
1537 fiz0 = _mm_add_ps(fiz0,tz);
1539 fjx2 = _mm_add_ps(fjx2,tx);
1540 fjy2 = _mm_add_ps(fjy2,ty);
1541 fjz2 = _mm_add_ps(fjz2,tz);
1543 /**************************
1544 * CALCULATE INTERACTIONS *
1545 **************************/
1547 /* COULOMB ELECTROSTATICS */
1548 velec = _mm_mul_ps(qq10,rinv10);
1549 felec = _mm_mul_ps(velec,rinvsq10);
1553 fscal = _mm_andnot_ps(dummy_mask,fscal);
1555 /* Calculate temporary vectorial force */
1556 tx = _mm_mul_ps(fscal,dx10);
1557 ty = _mm_mul_ps(fscal,dy10);
1558 tz = _mm_mul_ps(fscal,dz10);
1560 /* Update vectorial force */
1561 fix1 = _mm_add_ps(fix1,tx);
1562 fiy1 = _mm_add_ps(fiy1,ty);
1563 fiz1 = _mm_add_ps(fiz1,tz);
1565 fjx0 = _mm_add_ps(fjx0,tx);
1566 fjy0 = _mm_add_ps(fjy0,ty);
1567 fjz0 = _mm_add_ps(fjz0,tz);
1569 /**************************
1570 * CALCULATE INTERACTIONS *
1571 **************************/
1573 /* COULOMB ELECTROSTATICS */
1574 velec = _mm_mul_ps(qq11,rinv11);
1575 felec = _mm_mul_ps(velec,rinvsq11);
1579 fscal = _mm_andnot_ps(dummy_mask,fscal);
1581 /* Calculate temporary vectorial force */
1582 tx = _mm_mul_ps(fscal,dx11);
1583 ty = _mm_mul_ps(fscal,dy11);
1584 tz = _mm_mul_ps(fscal,dz11);
1586 /* Update vectorial force */
1587 fix1 = _mm_add_ps(fix1,tx);
1588 fiy1 = _mm_add_ps(fiy1,ty);
1589 fiz1 = _mm_add_ps(fiz1,tz);
1591 fjx1 = _mm_add_ps(fjx1,tx);
1592 fjy1 = _mm_add_ps(fjy1,ty);
1593 fjz1 = _mm_add_ps(fjz1,tz);
1595 /**************************
1596 * CALCULATE INTERACTIONS *
1597 **************************/
1599 /* COULOMB ELECTROSTATICS */
1600 velec = _mm_mul_ps(qq12,rinv12);
1601 felec = _mm_mul_ps(velec,rinvsq12);
1605 fscal = _mm_andnot_ps(dummy_mask,fscal);
1607 /* Calculate temporary vectorial force */
1608 tx = _mm_mul_ps(fscal,dx12);
1609 ty = _mm_mul_ps(fscal,dy12);
1610 tz = _mm_mul_ps(fscal,dz12);
1612 /* Update vectorial force */
1613 fix1 = _mm_add_ps(fix1,tx);
1614 fiy1 = _mm_add_ps(fiy1,ty);
1615 fiz1 = _mm_add_ps(fiz1,tz);
1617 fjx2 = _mm_add_ps(fjx2,tx);
1618 fjy2 = _mm_add_ps(fjy2,ty);
1619 fjz2 = _mm_add_ps(fjz2,tz);
1621 /**************************
1622 * CALCULATE INTERACTIONS *
1623 **************************/
1625 /* COULOMB ELECTROSTATICS */
1626 velec = _mm_mul_ps(qq20,rinv20);
1627 felec = _mm_mul_ps(velec,rinvsq20);
1631 fscal = _mm_andnot_ps(dummy_mask,fscal);
1633 /* Calculate temporary vectorial force */
1634 tx = _mm_mul_ps(fscal,dx20);
1635 ty = _mm_mul_ps(fscal,dy20);
1636 tz = _mm_mul_ps(fscal,dz20);
1638 /* Update vectorial force */
1639 fix2 = _mm_add_ps(fix2,tx);
1640 fiy2 = _mm_add_ps(fiy2,ty);
1641 fiz2 = _mm_add_ps(fiz2,tz);
1643 fjx0 = _mm_add_ps(fjx0,tx);
1644 fjy0 = _mm_add_ps(fjy0,ty);
1645 fjz0 = _mm_add_ps(fjz0,tz);
1647 /**************************
1648 * CALCULATE INTERACTIONS *
1649 **************************/
1651 /* COULOMB ELECTROSTATICS */
1652 velec = _mm_mul_ps(qq21,rinv21);
1653 felec = _mm_mul_ps(velec,rinvsq21);
1657 fscal = _mm_andnot_ps(dummy_mask,fscal);
1659 /* Calculate temporary vectorial force */
1660 tx = _mm_mul_ps(fscal,dx21);
1661 ty = _mm_mul_ps(fscal,dy21);
1662 tz = _mm_mul_ps(fscal,dz21);
1664 /* Update vectorial force */
1665 fix2 = _mm_add_ps(fix2,tx);
1666 fiy2 = _mm_add_ps(fiy2,ty);
1667 fiz2 = _mm_add_ps(fiz2,tz);
1669 fjx1 = _mm_add_ps(fjx1,tx);
1670 fjy1 = _mm_add_ps(fjy1,ty);
1671 fjz1 = _mm_add_ps(fjz1,tz);
1673 /**************************
1674 * CALCULATE INTERACTIONS *
1675 **************************/
1677 /* COULOMB ELECTROSTATICS */
1678 velec = _mm_mul_ps(qq22,rinv22);
1679 felec = _mm_mul_ps(velec,rinvsq22);
1683 fscal = _mm_andnot_ps(dummy_mask,fscal);
1685 /* Calculate temporary vectorial force */
1686 tx = _mm_mul_ps(fscal,dx22);
1687 ty = _mm_mul_ps(fscal,dy22);
1688 tz = _mm_mul_ps(fscal,dz22);
1690 /* Update vectorial force */
1691 fix2 = _mm_add_ps(fix2,tx);
1692 fiy2 = _mm_add_ps(fiy2,ty);
1693 fiz2 = _mm_add_ps(fiz2,tz);
1695 fjx2 = _mm_add_ps(fjx2,tx);
1696 fjy2 = _mm_add_ps(fjy2,ty);
1697 fjz2 = _mm_add_ps(fjz2,tz);
1699 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1700 f+j_coord_offsetC,f+j_coord_offsetD,
1701 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1703 /* Inner loop uses 243 flops */
1706 /* End of innermost loop */
1708 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1709 f+i_coord_offset,fshift+i_shift_offset);
1711 /* Increment number of inner iterations */
1712 inneriter += j_index_end - j_index_start;
1714 /* Outer loop uses 27 flops */
1717 /* Increment number of outer iterations */
1720 /* Update outer/inner flops */
1722 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*27 + inneriter*243);