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_VdwLJ_GeomW3W3_VF_sse2_single
38 * Electrostatics interaction: Coulomb
39 * VdW interaction: LennardJones
40 * Geometry: Water3-Water3
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecCoul_VdwLJ_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;
93 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
96 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
97 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
98 __m128 dummy_mask,cutoff_mask;
99 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
100 __m128 one = _mm_set1_ps(1.0);
101 __m128 two = _mm_set1_ps(2.0);
107 jindex = nlist->jindex;
109 shiftidx = nlist->shift;
111 shiftvec = fr->shift_vec[0];
112 fshift = fr->fshift[0];
113 facel = _mm_set1_ps(fr->epsfac);
114 charge = mdatoms->chargeA;
115 nvdwtype = fr->ntype;
117 vdwtype = mdatoms->typeA;
119 /* Setup water-specific parameters */
120 inr = nlist->iinr[0];
121 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
122 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
123 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
124 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
126 jq0 = _mm_set1_ps(charge[inr+0]);
127 jq1 = _mm_set1_ps(charge[inr+1]);
128 jq2 = _mm_set1_ps(charge[inr+2]);
129 vdwjidx0A = 2*vdwtype[inr+0];
130 qq00 = _mm_mul_ps(iq0,jq0);
131 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
132 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
133 qq01 = _mm_mul_ps(iq0,jq1);
134 qq02 = _mm_mul_ps(iq0,jq2);
135 qq10 = _mm_mul_ps(iq1,jq0);
136 qq11 = _mm_mul_ps(iq1,jq1);
137 qq12 = _mm_mul_ps(iq1,jq2);
138 qq20 = _mm_mul_ps(iq2,jq0);
139 qq21 = _mm_mul_ps(iq2,jq1);
140 qq22 = _mm_mul_ps(iq2,jq2);
142 /* Avoid stupid compiler warnings */
143 jnrA = jnrB = jnrC = jnrD = 0;
152 for(iidx=0;iidx<4*DIM;iidx++)
157 /* Start outer loop over neighborlists */
158 for(iidx=0; iidx<nri; iidx++)
160 /* Load shift vector for this list */
161 i_shift_offset = DIM*shiftidx[iidx];
163 /* Load limits for loop over neighbors */
164 j_index_start = jindex[iidx];
165 j_index_end = jindex[iidx+1];
167 /* Get outer coordinate index */
169 i_coord_offset = DIM*inr;
171 /* Load i particle coords and add shift vector */
172 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
173 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
175 fix0 = _mm_setzero_ps();
176 fiy0 = _mm_setzero_ps();
177 fiz0 = _mm_setzero_ps();
178 fix1 = _mm_setzero_ps();
179 fiy1 = _mm_setzero_ps();
180 fiz1 = _mm_setzero_ps();
181 fix2 = _mm_setzero_ps();
182 fiy2 = _mm_setzero_ps();
183 fiz2 = _mm_setzero_ps();
185 /* Reset potential sums */
186 velecsum = _mm_setzero_ps();
187 vvdwsum = _mm_setzero_ps();
189 /* Start inner kernel loop */
190 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
193 /* Get j neighbor index, and coordinate index */
198 j_coord_offsetA = DIM*jnrA;
199 j_coord_offsetB = DIM*jnrB;
200 j_coord_offsetC = DIM*jnrC;
201 j_coord_offsetD = DIM*jnrD;
203 /* load j atom coordinates */
204 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
205 x+j_coord_offsetC,x+j_coord_offsetD,
206 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
208 /* Calculate displacement vector */
209 dx00 = _mm_sub_ps(ix0,jx0);
210 dy00 = _mm_sub_ps(iy0,jy0);
211 dz00 = _mm_sub_ps(iz0,jz0);
212 dx01 = _mm_sub_ps(ix0,jx1);
213 dy01 = _mm_sub_ps(iy0,jy1);
214 dz01 = _mm_sub_ps(iz0,jz1);
215 dx02 = _mm_sub_ps(ix0,jx2);
216 dy02 = _mm_sub_ps(iy0,jy2);
217 dz02 = _mm_sub_ps(iz0,jz2);
218 dx10 = _mm_sub_ps(ix1,jx0);
219 dy10 = _mm_sub_ps(iy1,jy0);
220 dz10 = _mm_sub_ps(iz1,jz0);
221 dx11 = _mm_sub_ps(ix1,jx1);
222 dy11 = _mm_sub_ps(iy1,jy1);
223 dz11 = _mm_sub_ps(iz1,jz1);
224 dx12 = _mm_sub_ps(ix1,jx2);
225 dy12 = _mm_sub_ps(iy1,jy2);
226 dz12 = _mm_sub_ps(iz1,jz2);
227 dx20 = _mm_sub_ps(ix2,jx0);
228 dy20 = _mm_sub_ps(iy2,jy0);
229 dz20 = _mm_sub_ps(iz2,jz0);
230 dx21 = _mm_sub_ps(ix2,jx1);
231 dy21 = _mm_sub_ps(iy2,jy1);
232 dz21 = _mm_sub_ps(iz2,jz1);
233 dx22 = _mm_sub_ps(ix2,jx2);
234 dy22 = _mm_sub_ps(iy2,jy2);
235 dz22 = _mm_sub_ps(iz2,jz2);
237 /* Calculate squared distance and things based on it */
238 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
239 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
240 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
241 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
242 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
243 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
244 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
245 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
246 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
248 rinv00 = gmx_mm_invsqrt_ps(rsq00);
249 rinv01 = gmx_mm_invsqrt_ps(rsq01);
250 rinv02 = gmx_mm_invsqrt_ps(rsq02);
251 rinv10 = gmx_mm_invsqrt_ps(rsq10);
252 rinv11 = gmx_mm_invsqrt_ps(rsq11);
253 rinv12 = gmx_mm_invsqrt_ps(rsq12);
254 rinv20 = gmx_mm_invsqrt_ps(rsq20);
255 rinv21 = gmx_mm_invsqrt_ps(rsq21);
256 rinv22 = gmx_mm_invsqrt_ps(rsq22);
258 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
259 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
260 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
261 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
262 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
263 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
264 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
265 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
266 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
268 fjx0 = _mm_setzero_ps();
269 fjy0 = _mm_setzero_ps();
270 fjz0 = _mm_setzero_ps();
271 fjx1 = _mm_setzero_ps();
272 fjy1 = _mm_setzero_ps();
273 fjz1 = _mm_setzero_ps();
274 fjx2 = _mm_setzero_ps();
275 fjy2 = _mm_setzero_ps();
276 fjz2 = _mm_setzero_ps();
278 /**************************
279 * CALCULATE INTERACTIONS *
280 **************************/
282 /* COULOMB ELECTROSTATICS */
283 velec = _mm_mul_ps(qq00,rinv00);
284 felec = _mm_mul_ps(velec,rinvsq00);
286 /* LENNARD-JONES DISPERSION/REPULSION */
288 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
289 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
290 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
291 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
292 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
294 /* Update potential sum for this i atom from the interaction with this j atom. */
295 velecsum = _mm_add_ps(velecsum,velec);
296 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
298 fscal = _mm_add_ps(felec,fvdw);
300 /* Calculate temporary vectorial force */
301 tx = _mm_mul_ps(fscal,dx00);
302 ty = _mm_mul_ps(fscal,dy00);
303 tz = _mm_mul_ps(fscal,dz00);
305 /* Update vectorial force */
306 fix0 = _mm_add_ps(fix0,tx);
307 fiy0 = _mm_add_ps(fiy0,ty);
308 fiz0 = _mm_add_ps(fiz0,tz);
310 fjx0 = _mm_add_ps(fjx0,tx);
311 fjy0 = _mm_add_ps(fjy0,ty);
312 fjz0 = _mm_add_ps(fjz0,tz);
314 /**************************
315 * CALCULATE INTERACTIONS *
316 **************************/
318 /* COULOMB ELECTROSTATICS */
319 velec = _mm_mul_ps(qq01,rinv01);
320 felec = _mm_mul_ps(velec,rinvsq01);
322 /* Update potential sum for this i atom from the interaction with this j atom. */
323 velecsum = _mm_add_ps(velecsum,velec);
327 /* Calculate temporary vectorial force */
328 tx = _mm_mul_ps(fscal,dx01);
329 ty = _mm_mul_ps(fscal,dy01);
330 tz = _mm_mul_ps(fscal,dz01);
332 /* Update vectorial force */
333 fix0 = _mm_add_ps(fix0,tx);
334 fiy0 = _mm_add_ps(fiy0,ty);
335 fiz0 = _mm_add_ps(fiz0,tz);
337 fjx1 = _mm_add_ps(fjx1,tx);
338 fjy1 = _mm_add_ps(fjy1,ty);
339 fjz1 = _mm_add_ps(fjz1,tz);
341 /**************************
342 * CALCULATE INTERACTIONS *
343 **************************/
345 /* COULOMB ELECTROSTATICS */
346 velec = _mm_mul_ps(qq02,rinv02);
347 felec = _mm_mul_ps(velec,rinvsq02);
349 /* Update potential sum for this i atom from the interaction with this j atom. */
350 velecsum = _mm_add_ps(velecsum,velec);
354 /* Calculate temporary vectorial force */
355 tx = _mm_mul_ps(fscal,dx02);
356 ty = _mm_mul_ps(fscal,dy02);
357 tz = _mm_mul_ps(fscal,dz02);
359 /* Update vectorial force */
360 fix0 = _mm_add_ps(fix0,tx);
361 fiy0 = _mm_add_ps(fiy0,ty);
362 fiz0 = _mm_add_ps(fiz0,tz);
364 fjx2 = _mm_add_ps(fjx2,tx);
365 fjy2 = _mm_add_ps(fjy2,ty);
366 fjz2 = _mm_add_ps(fjz2,tz);
368 /**************************
369 * CALCULATE INTERACTIONS *
370 **************************/
372 /* COULOMB ELECTROSTATICS */
373 velec = _mm_mul_ps(qq10,rinv10);
374 felec = _mm_mul_ps(velec,rinvsq10);
376 /* Update potential sum for this i atom from the interaction with this j atom. */
377 velecsum = _mm_add_ps(velecsum,velec);
381 /* Calculate temporary vectorial force */
382 tx = _mm_mul_ps(fscal,dx10);
383 ty = _mm_mul_ps(fscal,dy10);
384 tz = _mm_mul_ps(fscal,dz10);
386 /* Update vectorial force */
387 fix1 = _mm_add_ps(fix1,tx);
388 fiy1 = _mm_add_ps(fiy1,ty);
389 fiz1 = _mm_add_ps(fiz1,tz);
391 fjx0 = _mm_add_ps(fjx0,tx);
392 fjy0 = _mm_add_ps(fjy0,ty);
393 fjz0 = _mm_add_ps(fjz0,tz);
395 /**************************
396 * CALCULATE INTERACTIONS *
397 **************************/
399 /* COULOMB ELECTROSTATICS */
400 velec = _mm_mul_ps(qq11,rinv11);
401 felec = _mm_mul_ps(velec,rinvsq11);
403 /* Update potential sum for this i atom from the interaction with this j atom. */
404 velecsum = _mm_add_ps(velecsum,velec);
408 /* Calculate temporary vectorial force */
409 tx = _mm_mul_ps(fscal,dx11);
410 ty = _mm_mul_ps(fscal,dy11);
411 tz = _mm_mul_ps(fscal,dz11);
413 /* Update vectorial force */
414 fix1 = _mm_add_ps(fix1,tx);
415 fiy1 = _mm_add_ps(fiy1,ty);
416 fiz1 = _mm_add_ps(fiz1,tz);
418 fjx1 = _mm_add_ps(fjx1,tx);
419 fjy1 = _mm_add_ps(fjy1,ty);
420 fjz1 = _mm_add_ps(fjz1,tz);
422 /**************************
423 * CALCULATE INTERACTIONS *
424 **************************/
426 /* COULOMB ELECTROSTATICS */
427 velec = _mm_mul_ps(qq12,rinv12);
428 felec = _mm_mul_ps(velec,rinvsq12);
430 /* Update potential sum for this i atom from the interaction with this j atom. */
431 velecsum = _mm_add_ps(velecsum,velec);
435 /* Calculate temporary vectorial force */
436 tx = _mm_mul_ps(fscal,dx12);
437 ty = _mm_mul_ps(fscal,dy12);
438 tz = _mm_mul_ps(fscal,dz12);
440 /* Update vectorial force */
441 fix1 = _mm_add_ps(fix1,tx);
442 fiy1 = _mm_add_ps(fiy1,ty);
443 fiz1 = _mm_add_ps(fiz1,tz);
445 fjx2 = _mm_add_ps(fjx2,tx);
446 fjy2 = _mm_add_ps(fjy2,ty);
447 fjz2 = _mm_add_ps(fjz2,tz);
449 /**************************
450 * CALCULATE INTERACTIONS *
451 **************************/
453 /* COULOMB ELECTROSTATICS */
454 velec = _mm_mul_ps(qq20,rinv20);
455 felec = _mm_mul_ps(velec,rinvsq20);
457 /* Update potential sum for this i atom from the interaction with this j atom. */
458 velecsum = _mm_add_ps(velecsum,velec);
462 /* Calculate temporary vectorial force */
463 tx = _mm_mul_ps(fscal,dx20);
464 ty = _mm_mul_ps(fscal,dy20);
465 tz = _mm_mul_ps(fscal,dz20);
467 /* Update vectorial force */
468 fix2 = _mm_add_ps(fix2,tx);
469 fiy2 = _mm_add_ps(fiy2,ty);
470 fiz2 = _mm_add_ps(fiz2,tz);
472 fjx0 = _mm_add_ps(fjx0,tx);
473 fjy0 = _mm_add_ps(fjy0,ty);
474 fjz0 = _mm_add_ps(fjz0,tz);
476 /**************************
477 * CALCULATE INTERACTIONS *
478 **************************/
480 /* COULOMB ELECTROSTATICS */
481 velec = _mm_mul_ps(qq21,rinv21);
482 felec = _mm_mul_ps(velec,rinvsq21);
484 /* Update potential sum for this i atom from the interaction with this j atom. */
485 velecsum = _mm_add_ps(velecsum,velec);
489 /* Calculate temporary vectorial force */
490 tx = _mm_mul_ps(fscal,dx21);
491 ty = _mm_mul_ps(fscal,dy21);
492 tz = _mm_mul_ps(fscal,dz21);
494 /* Update vectorial force */
495 fix2 = _mm_add_ps(fix2,tx);
496 fiy2 = _mm_add_ps(fiy2,ty);
497 fiz2 = _mm_add_ps(fiz2,tz);
499 fjx1 = _mm_add_ps(fjx1,tx);
500 fjy1 = _mm_add_ps(fjy1,ty);
501 fjz1 = _mm_add_ps(fjz1,tz);
503 /**************************
504 * CALCULATE INTERACTIONS *
505 **************************/
507 /* COULOMB ELECTROSTATICS */
508 velec = _mm_mul_ps(qq22,rinv22);
509 felec = _mm_mul_ps(velec,rinvsq22);
511 /* Update potential sum for this i atom from the interaction with this j atom. */
512 velecsum = _mm_add_ps(velecsum,velec);
516 /* Calculate temporary vectorial force */
517 tx = _mm_mul_ps(fscal,dx22);
518 ty = _mm_mul_ps(fscal,dy22);
519 tz = _mm_mul_ps(fscal,dz22);
521 /* Update vectorial force */
522 fix2 = _mm_add_ps(fix2,tx);
523 fiy2 = _mm_add_ps(fiy2,ty);
524 fiz2 = _mm_add_ps(fiz2,tz);
526 fjx2 = _mm_add_ps(fjx2,tx);
527 fjy2 = _mm_add_ps(fjy2,ty);
528 fjz2 = _mm_add_ps(fjz2,tz);
530 fjptrA = f+j_coord_offsetA;
531 fjptrB = f+j_coord_offsetB;
532 fjptrC = f+j_coord_offsetC;
533 fjptrD = f+j_coord_offsetD;
535 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
536 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
538 /* Inner loop uses 264 flops */
544 /* Get j neighbor index, and coordinate index */
545 jnrlistA = jjnr[jidx];
546 jnrlistB = jjnr[jidx+1];
547 jnrlistC = jjnr[jidx+2];
548 jnrlistD = jjnr[jidx+3];
549 /* Sign of each element will be negative for non-real atoms.
550 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
551 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
553 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
554 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
555 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
556 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
557 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
558 j_coord_offsetA = DIM*jnrA;
559 j_coord_offsetB = DIM*jnrB;
560 j_coord_offsetC = DIM*jnrC;
561 j_coord_offsetD = DIM*jnrD;
563 /* load j atom coordinates */
564 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
565 x+j_coord_offsetC,x+j_coord_offsetD,
566 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
568 /* Calculate displacement vector */
569 dx00 = _mm_sub_ps(ix0,jx0);
570 dy00 = _mm_sub_ps(iy0,jy0);
571 dz00 = _mm_sub_ps(iz0,jz0);
572 dx01 = _mm_sub_ps(ix0,jx1);
573 dy01 = _mm_sub_ps(iy0,jy1);
574 dz01 = _mm_sub_ps(iz0,jz1);
575 dx02 = _mm_sub_ps(ix0,jx2);
576 dy02 = _mm_sub_ps(iy0,jy2);
577 dz02 = _mm_sub_ps(iz0,jz2);
578 dx10 = _mm_sub_ps(ix1,jx0);
579 dy10 = _mm_sub_ps(iy1,jy0);
580 dz10 = _mm_sub_ps(iz1,jz0);
581 dx11 = _mm_sub_ps(ix1,jx1);
582 dy11 = _mm_sub_ps(iy1,jy1);
583 dz11 = _mm_sub_ps(iz1,jz1);
584 dx12 = _mm_sub_ps(ix1,jx2);
585 dy12 = _mm_sub_ps(iy1,jy2);
586 dz12 = _mm_sub_ps(iz1,jz2);
587 dx20 = _mm_sub_ps(ix2,jx0);
588 dy20 = _mm_sub_ps(iy2,jy0);
589 dz20 = _mm_sub_ps(iz2,jz0);
590 dx21 = _mm_sub_ps(ix2,jx1);
591 dy21 = _mm_sub_ps(iy2,jy1);
592 dz21 = _mm_sub_ps(iz2,jz1);
593 dx22 = _mm_sub_ps(ix2,jx2);
594 dy22 = _mm_sub_ps(iy2,jy2);
595 dz22 = _mm_sub_ps(iz2,jz2);
597 /* Calculate squared distance and things based on it */
598 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
599 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
600 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
601 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
602 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
603 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
604 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
605 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
606 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
608 rinv00 = gmx_mm_invsqrt_ps(rsq00);
609 rinv01 = gmx_mm_invsqrt_ps(rsq01);
610 rinv02 = gmx_mm_invsqrt_ps(rsq02);
611 rinv10 = gmx_mm_invsqrt_ps(rsq10);
612 rinv11 = gmx_mm_invsqrt_ps(rsq11);
613 rinv12 = gmx_mm_invsqrt_ps(rsq12);
614 rinv20 = gmx_mm_invsqrt_ps(rsq20);
615 rinv21 = gmx_mm_invsqrt_ps(rsq21);
616 rinv22 = gmx_mm_invsqrt_ps(rsq22);
618 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
619 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
620 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
621 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
622 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
623 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
624 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
625 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
626 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
628 fjx0 = _mm_setzero_ps();
629 fjy0 = _mm_setzero_ps();
630 fjz0 = _mm_setzero_ps();
631 fjx1 = _mm_setzero_ps();
632 fjy1 = _mm_setzero_ps();
633 fjz1 = _mm_setzero_ps();
634 fjx2 = _mm_setzero_ps();
635 fjy2 = _mm_setzero_ps();
636 fjz2 = _mm_setzero_ps();
638 /**************************
639 * CALCULATE INTERACTIONS *
640 **************************/
642 /* COULOMB ELECTROSTATICS */
643 velec = _mm_mul_ps(qq00,rinv00);
644 felec = _mm_mul_ps(velec,rinvsq00);
646 /* LENNARD-JONES DISPERSION/REPULSION */
648 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
649 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
650 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
651 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
652 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
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);
657 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
658 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
660 fscal = _mm_add_ps(felec,fvdw);
662 fscal = _mm_andnot_ps(dummy_mask,fscal);
664 /* Calculate temporary vectorial force */
665 tx = _mm_mul_ps(fscal,dx00);
666 ty = _mm_mul_ps(fscal,dy00);
667 tz = _mm_mul_ps(fscal,dz00);
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 fjx0 = _mm_add_ps(fjx0,tx);
675 fjy0 = _mm_add_ps(fjy0,ty);
676 fjz0 = _mm_add_ps(fjz0,tz);
678 /**************************
679 * CALCULATE INTERACTIONS *
680 **************************/
682 /* COULOMB ELECTROSTATICS */
683 velec = _mm_mul_ps(qq01,rinv01);
684 felec = _mm_mul_ps(velec,rinvsq01);
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,dx01);
696 ty = _mm_mul_ps(fscal,dy01);
697 tz = _mm_mul_ps(fscal,dz01);
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 fjx1 = _mm_add_ps(fjx1,tx);
705 fjy1 = _mm_add_ps(fjy1,ty);
706 fjz1 = _mm_add_ps(fjz1,tz);
708 /**************************
709 * CALCULATE INTERACTIONS *
710 **************************/
712 /* COULOMB ELECTROSTATICS */
713 velec = _mm_mul_ps(qq02,rinv02);
714 felec = _mm_mul_ps(velec,rinvsq02);
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,dx02);
726 ty = _mm_mul_ps(fscal,dy02);
727 tz = _mm_mul_ps(fscal,dz02);
729 /* Update vectorial force */
730 fix0 = _mm_add_ps(fix0,tx);
731 fiy0 = _mm_add_ps(fiy0,ty);
732 fiz0 = _mm_add_ps(fiz0,tz);
734 fjx2 = _mm_add_ps(fjx2,tx);
735 fjy2 = _mm_add_ps(fjy2,ty);
736 fjz2 = _mm_add_ps(fjz2,tz);
738 /**************************
739 * CALCULATE INTERACTIONS *
740 **************************/
742 /* COULOMB ELECTROSTATICS */
743 velec = _mm_mul_ps(qq10,rinv10);
744 felec = _mm_mul_ps(velec,rinvsq10);
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,dx10);
756 ty = _mm_mul_ps(fscal,dy10);
757 tz = _mm_mul_ps(fscal,dz10);
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 fjx0 = _mm_add_ps(fjx0,tx);
765 fjy0 = _mm_add_ps(fjy0,ty);
766 fjz0 = _mm_add_ps(fjz0,tz);
768 /**************************
769 * CALCULATE INTERACTIONS *
770 **************************/
772 /* COULOMB ELECTROSTATICS */
773 velec = _mm_mul_ps(qq11,rinv11);
774 felec = _mm_mul_ps(velec,rinvsq11);
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,dx11);
786 ty = _mm_mul_ps(fscal,dy11);
787 tz = _mm_mul_ps(fscal,dz11);
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 fjx1 = _mm_add_ps(fjx1,tx);
795 fjy1 = _mm_add_ps(fjy1,ty);
796 fjz1 = _mm_add_ps(fjz1,tz);
798 /**************************
799 * CALCULATE INTERACTIONS *
800 **************************/
802 /* COULOMB ELECTROSTATICS */
803 velec = _mm_mul_ps(qq12,rinv12);
804 felec = _mm_mul_ps(velec,rinvsq12);
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,dx12);
816 ty = _mm_mul_ps(fscal,dy12);
817 tz = _mm_mul_ps(fscal,dz12);
819 /* Update vectorial force */
820 fix1 = _mm_add_ps(fix1,tx);
821 fiy1 = _mm_add_ps(fiy1,ty);
822 fiz1 = _mm_add_ps(fiz1,tz);
824 fjx2 = _mm_add_ps(fjx2,tx);
825 fjy2 = _mm_add_ps(fjy2,ty);
826 fjz2 = _mm_add_ps(fjz2,tz);
828 /**************************
829 * CALCULATE INTERACTIONS *
830 **************************/
832 /* COULOMB ELECTROSTATICS */
833 velec = _mm_mul_ps(qq20,rinv20);
834 felec = _mm_mul_ps(velec,rinvsq20);
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,dx20);
846 ty = _mm_mul_ps(fscal,dy20);
847 tz = _mm_mul_ps(fscal,dz20);
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 fjx0 = _mm_add_ps(fjx0,tx);
855 fjy0 = _mm_add_ps(fjy0,ty);
856 fjz0 = _mm_add_ps(fjz0,tz);
858 /**************************
859 * CALCULATE INTERACTIONS *
860 **************************/
862 /* COULOMB ELECTROSTATICS */
863 velec = _mm_mul_ps(qq21,rinv21);
864 felec = _mm_mul_ps(velec,rinvsq21);
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,dx21);
876 ty = _mm_mul_ps(fscal,dy21);
877 tz = _mm_mul_ps(fscal,dz21);
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 fjx1 = _mm_add_ps(fjx1,tx);
885 fjy1 = _mm_add_ps(fjy1,ty);
886 fjz1 = _mm_add_ps(fjz1,tz);
888 /**************************
889 * CALCULATE INTERACTIONS *
890 **************************/
892 /* COULOMB ELECTROSTATICS */
893 velec = _mm_mul_ps(qq22,rinv22);
894 felec = _mm_mul_ps(velec,rinvsq22);
896 /* Update potential sum for this i atom from the interaction with this j atom. */
897 velec = _mm_andnot_ps(dummy_mask,velec);
898 velecsum = _mm_add_ps(velecsum,velec);
902 fscal = _mm_andnot_ps(dummy_mask,fscal);
904 /* Calculate temporary vectorial force */
905 tx = _mm_mul_ps(fscal,dx22);
906 ty = _mm_mul_ps(fscal,dy22);
907 tz = _mm_mul_ps(fscal,dz22);
909 /* Update vectorial force */
910 fix2 = _mm_add_ps(fix2,tx);
911 fiy2 = _mm_add_ps(fiy2,ty);
912 fiz2 = _mm_add_ps(fiz2,tz);
914 fjx2 = _mm_add_ps(fjx2,tx);
915 fjy2 = _mm_add_ps(fjy2,ty);
916 fjz2 = _mm_add_ps(fjz2,tz);
918 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
919 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
920 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
921 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
923 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
924 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
926 /* Inner loop uses 264 flops */
929 /* End of innermost loop */
931 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
932 f+i_coord_offset,fshift+i_shift_offset);
935 /* Update potential energies */
936 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
937 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
939 /* Increment number of inner iterations */
940 inneriter += j_index_end - j_index_start;
942 /* Outer loop uses 20 flops */
945 /* Increment number of outer iterations */
948 /* Update outer/inner flops */
950 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*264);
953 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomW3W3_F_sse2_single
954 * Electrostatics interaction: Coulomb
955 * VdW interaction: LennardJones
956 * Geometry: Water3-Water3
957 * Calculate force/pot: Force
960 nb_kernel_ElecCoul_VdwLJ_GeomW3W3_F_sse2_single
961 (t_nblist * gmx_restrict nlist,
962 rvec * gmx_restrict xx,
963 rvec * gmx_restrict ff,
964 t_forcerec * gmx_restrict fr,
965 t_mdatoms * gmx_restrict mdatoms,
966 nb_kernel_data_t * gmx_restrict kernel_data,
967 t_nrnb * gmx_restrict nrnb)
969 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
970 * just 0 for non-waters.
971 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
972 * jnr indices corresponding to data put in the four positions in the SIMD register.
974 int i_shift_offset,i_coord_offset,outeriter,inneriter;
975 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
976 int jnrA,jnrB,jnrC,jnrD;
977 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
978 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
979 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
981 real *shiftvec,*fshift,*x,*f;
982 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
984 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
986 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
988 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
990 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
991 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
992 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
993 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
994 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
995 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
996 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
997 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
998 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
999 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1000 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1001 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1002 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1003 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1004 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1005 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1006 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1009 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1012 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1013 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1014 __m128 dummy_mask,cutoff_mask;
1015 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1016 __m128 one = _mm_set1_ps(1.0);
1017 __m128 two = _mm_set1_ps(2.0);
1023 jindex = nlist->jindex;
1025 shiftidx = nlist->shift;
1027 shiftvec = fr->shift_vec[0];
1028 fshift = fr->fshift[0];
1029 facel = _mm_set1_ps(fr->epsfac);
1030 charge = mdatoms->chargeA;
1031 nvdwtype = fr->ntype;
1032 vdwparam = fr->nbfp;
1033 vdwtype = mdatoms->typeA;
1035 /* Setup water-specific parameters */
1036 inr = nlist->iinr[0];
1037 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1038 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1039 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1040 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1042 jq0 = _mm_set1_ps(charge[inr+0]);
1043 jq1 = _mm_set1_ps(charge[inr+1]);
1044 jq2 = _mm_set1_ps(charge[inr+2]);
1045 vdwjidx0A = 2*vdwtype[inr+0];
1046 qq00 = _mm_mul_ps(iq0,jq0);
1047 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1048 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1049 qq01 = _mm_mul_ps(iq0,jq1);
1050 qq02 = _mm_mul_ps(iq0,jq2);
1051 qq10 = _mm_mul_ps(iq1,jq0);
1052 qq11 = _mm_mul_ps(iq1,jq1);
1053 qq12 = _mm_mul_ps(iq1,jq2);
1054 qq20 = _mm_mul_ps(iq2,jq0);
1055 qq21 = _mm_mul_ps(iq2,jq1);
1056 qq22 = _mm_mul_ps(iq2,jq2);
1058 /* Avoid stupid compiler warnings */
1059 jnrA = jnrB = jnrC = jnrD = 0;
1060 j_coord_offsetA = 0;
1061 j_coord_offsetB = 0;
1062 j_coord_offsetC = 0;
1063 j_coord_offsetD = 0;
1068 for(iidx=0;iidx<4*DIM;iidx++)
1070 scratch[iidx] = 0.0;
1073 /* Start outer loop over neighborlists */
1074 for(iidx=0; iidx<nri; iidx++)
1076 /* Load shift vector for this list */
1077 i_shift_offset = DIM*shiftidx[iidx];
1079 /* Load limits for loop over neighbors */
1080 j_index_start = jindex[iidx];
1081 j_index_end = jindex[iidx+1];
1083 /* Get outer coordinate index */
1085 i_coord_offset = DIM*inr;
1087 /* Load i particle coords and add shift vector */
1088 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1089 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1091 fix0 = _mm_setzero_ps();
1092 fiy0 = _mm_setzero_ps();
1093 fiz0 = _mm_setzero_ps();
1094 fix1 = _mm_setzero_ps();
1095 fiy1 = _mm_setzero_ps();
1096 fiz1 = _mm_setzero_ps();
1097 fix2 = _mm_setzero_ps();
1098 fiy2 = _mm_setzero_ps();
1099 fiz2 = _mm_setzero_ps();
1101 /* Start inner kernel loop */
1102 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1105 /* Get j neighbor index, and coordinate index */
1107 jnrB = jjnr[jidx+1];
1108 jnrC = jjnr[jidx+2];
1109 jnrD = jjnr[jidx+3];
1110 j_coord_offsetA = DIM*jnrA;
1111 j_coord_offsetB = DIM*jnrB;
1112 j_coord_offsetC = DIM*jnrC;
1113 j_coord_offsetD = DIM*jnrD;
1115 /* load j atom coordinates */
1116 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1117 x+j_coord_offsetC,x+j_coord_offsetD,
1118 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1120 /* Calculate displacement vector */
1121 dx00 = _mm_sub_ps(ix0,jx0);
1122 dy00 = _mm_sub_ps(iy0,jy0);
1123 dz00 = _mm_sub_ps(iz0,jz0);
1124 dx01 = _mm_sub_ps(ix0,jx1);
1125 dy01 = _mm_sub_ps(iy0,jy1);
1126 dz01 = _mm_sub_ps(iz0,jz1);
1127 dx02 = _mm_sub_ps(ix0,jx2);
1128 dy02 = _mm_sub_ps(iy0,jy2);
1129 dz02 = _mm_sub_ps(iz0,jz2);
1130 dx10 = _mm_sub_ps(ix1,jx0);
1131 dy10 = _mm_sub_ps(iy1,jy0);
1132 dz10 = _mm_sub_ps(iz1,jz0);
1133 dx11 = _mm_sub_ps(ix1,jx1);
1134 dy11 = _mm_sub_ps(iy1,jy1);
1135 dz11 = _mm_sub_ps(iz1,jz1);
1136 dx12 = _mm_sub_ps(ix1,jx2);
1137 dy12 = _mm_sub_ps(iy1,jy2);
1138 dz12 = _mm_sub_ps(iz1,jz2);
1139 dx20 = _mm_sub_ps(ix2,jx0);
1140 dy20 = _mm_sub_ps(iy2,jy0);
1141 dz20 = _mm_sub_ps(iz2,jz0);
1142 dx21 = _mm_sub_ps(ix2,jx1);
1143 dy21 = _mm_sub_ps(iy2,jy1);
1144 dz21 = _mm_sub_ps(iz2,jz1);
1145 dx22 = _mm_sub_ps(ix2,jx2);
1146 dy22 = _mm_sub_ps(iy2,jy2);
1147 dz22 = _mm_sub_ps(iz2,jz2);
1149 /* Calculate squared distance and things based on it */
1150 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1151 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1152 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1153 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1154 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1155 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1156 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1157 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1158 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1160 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1161 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1162 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1163 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1164 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1165 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1166 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1167 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1168 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1170 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1171 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1172 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1173 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1174 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1175 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1176 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1177 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1178 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1180 fjx0 = _mm_setzero_ps();
1181 fjy0 = _mm_setzero_ps();
1182 fjz0 = _mm_setzero_ps();
1183 fjx1 = _mm_setzero_ps();
1184 fjy1 = _mm_setzero_ps();
1185 fjz1 = _mm_setzero_ps();
1186 fjx2 = _mm_setzero_ps();
1187 fjy2 = _mm_setzero_ps();
1188 fjz2 = _mm_setzero_ps();
1190 /**************************
1191 * CALCULATE INTERACTIONS *
1192 **************************/
1194 /* COULOMB ELECTROSTATICS */
1195 velec = _mm_mul_ps(qq00,rinv00);
1196 felec = _mm_mul_ps(velec,rinvsq00);
1198 /* LENNARD-JONES DISPERSION/REPULSION */
1200 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1201 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1203 fscal = _mm_add_ps(felec,fvdw);
1205 /* Calculate temporary vectorial force */
1206 tx = _mm_mul_ps(fscal,dx00);
1207 ty = _mm_mul_ps(fscal,dy00);
1208 tz = _mm_mul_ps(fscal,dz00);
1210 /* Update vectorial force */
1211 fix0 = _mm_add_ps(fix0,tx);
1212 fiy0 = _mm_add_ps(fiy0,ty);
1213 fiz0 = _mm_add_ps(fiz0,tz);
1215 fjx0 = _mm_add_ps(fjx0,tx);
1216 fjy0 = _mm_add_ps(fjy0,ty);
1217 fjz0 = _mm_add_ps(fjz0,tz);
1219 /**************************
1220 * CALCULATE INTERACTIONS *
1221 **************************/
1223 /* COULOMB ELECTROSTATICS */
1224 velec = _mm_mul_ps(qq01,rinv01);
1225 felec = _mm_mul_ps(velec,rinvsq01);
1229 /* Calculate temporary vectorial force */
1230 tx = _mm_mul_ps(fscal,dx01);
1231 ty = _mm_mul_ps(fscal,dy01);
1232 tz = _mm_mul_ps(fscal,dz01);
1234 /* Update vectorial force */
1235 fix0 = _mm_add_ps(fix0,tx);
1236 fiy0 = _mm_add_ps(fiy0,ty);
1237 fiz0 = _mm_add_ps(fiz0,tz);
1239 fjx1 = _mm_add_ps(fjx1,tx);
1240 fjy1 = _mm_add_ps(fjy1,ty);
1241 fjz1 = _mm_add_ps(fjz1,tz);
1243 /**************************
1244 * CALCULATE INTERACTIONS *
1245 **************************/
1247 /* COULOMB ELECTROSTATICS */
1248 velec = _mm_mul_ps(qq02,rinv02);
1249 felec = _mm_mul_ps(velec,rinvsq02);
1253 /* Calculate temporary vectorial force */
1254 tx = _mm_mul_ps(fscal,dx02);
1255 ty = _mm_mul_ps(fscal,dy02);
1256 tz = _mm_mul_ps(fscal,dz02);
1258 /* Update vectorial force */
1259 fix0 = _mm_add_ps(fix0,tx);
1260 fiy0 = _mm_add_ps(fiy0,ty);
1261 fiz0 = _mm_add_ps(fiz0,tz);
1263 fjx2 = _mm_add_ps(fjx2,tx);
1264 fjy2 = _mm_add_ps(fjy2,ty);
1265 fjz2 = _mm_add_ps(fjz2,tz);
1267 /**************************
1268 * CALCULATE INTERACTIONS *
1269 **************************/
1271 /* COULOMB ELECTROSTATICS */
1272 velec = _mm_mul_ps(qq10,rinv10);
1273 felec = _mm_mul_ps(velec,rinvsq10);
1277 /* Calculate temporary vectorial force */
1278 tx = _mm_mul_ps(fscal,dx10);
1279 ty = _mm_mul_ps(fscal,dy10);
1280 tz = _mm_mul_ps(fscal,dz10);
1282 /* Update vectorial force */
1283 fix1 = _mm_add_ps(fix1,tx);
1284 fiy1 = _mm_add_ps(fiy1,ty);
1285 fiz1 = _mm_add_ps(fiz1,tz);
1287 fjx0 = _mm_add_ps(fjx0,tx);
1288 fjy0 = _mm_add_ps(fjy0,ty);
1289 fjz0 = _mm_add_ps(fjz0,tz);
1291 /**************************
1292 * CALCULATE INTERACTIONS *
1293 **************************/
1295 /* COULOMB ELECTROSTATICS */
1296 velec = _mm_mul_ps(qq11,rinv11);
1297 felec = _mm_mul_ps(velec,rinvsq11);
1301 /* Calculate temporary vectorial force */
1302 tx = _mm_mul_ps(fscal,dx11);
1303 ty = _mm_mul_ps(fscal,dy11);
1304 tz = _mm_mul_ps(fscal,dz11);
1306 /* Update vectorial force */
1307 fix1 = _mm_add_ps(fix1,tx);
1308 fiy1 = _mm_add_ps(fiy1,ty);
1309 fiz1 = _mm_add_ps(fiz1,tz);
1311 fjx1 = _mm_add_ps(fjx1,tx);
1312 fjy1 = _mm_add_ps(fjy1,ty);
1313 fjz1 = _mm_add_ps(fjz1,tz);
1315 /**************************
1316 * CALCULATE INTERACTIONS *
1317 **************************/
1319 /* COULOMB ELECTROSTATICS */
1320 velec = _mm_mul_ps(qq12,rinv12);
1321 felec = _mm_mul_ps(velec,rinvsq12);
1325 /* Calculate temporary vectorial force */
1326 tx = _mm_mul_ps(fscal,dx12);
1327 ty = _mm_mul_ps(fscal,dy12);
1328 tz = _mm_mul_ps(fscal,dz12);
1330 /* Update vectorial force */
1331 fix1 = _mm_add_ps(fix1,tx);
1332 fiy1 = _mm_add_ps(fiy1,ty);
1333 fiz1 = _mm_add_ps(fiz1,tz);
1335 fjx2 = _mm_add_ps(fjx2,tx);
1336 fjy2 = _mm_add_ps(fjy2,ty);
1337 fjz2 = _mm_add_ps(fjz2,tz);
1339 /**************************
1340 * CALCULATE INTERACTIONS *
1341 **************************/
1343 /* COULOMB ELECTROSTATICS */
1344 velec = _mm_mul_ps(qq20,rinv20);
1345 felec = _mm_mul_ps(velec,rinvsq20);
1349 /* Calculate temporary vectorial force */
1350 tx = _mm_mul_ps(fscal,dx20);
1351 ty = _mm_mul_ps(fscal,dy20);
1352 tz = _mm_mul_ps(fscal,dz20);
1354 /* Update vectorial force */
1355 fix2 = _mm_add_ps(fix2,tx);
1356 fiy2 = _mm_add_ps(fiy2,ty);
1357 fiz2 = _mm_add_ps(fiz2,tz);
1359 fjx0 = _mm_add_ps(fjx0,tx);
1360 fjy0 = _mm_add_ps(fjy0,ty);
1361 fjz0 = _mm_add_ps(fjz0,tz);
1363 /**************************
1364 * CALCULATE INTERACTIONS *
1365 **************************/
1367 /* COULOMB ELECTROSTATICS */
1368 velec = _mm_mul_ps(qq21,rinv21);
1369 felec = _mm_mul_ps(velec,rinvsq21);
1373 /* Calculate temporary vectorial force */
1374 tx = _mm_mul_ps(fscal,dx21);
1375 ty = _mm_mul_ps(fscal,dy21);
1376 tz = _mm_mul_ps(fscal,dz21);
1378 /* Update vectorial force */
1379 fix2 = _mm_add_ps(fix2,tx);
1380 fiy2 = _mm_add_ps(fiy2,ty);
1381 fiz2 = _mm_add_ps(fiz2,tz);
1383 fjx1 = _mm_add_ps(fjx1,tx);
1384 fjy1 = _mm_add_ps(fjy1,ty);
1385 fjz1 = _mm_add_ps(fjz1,tz);
1387 /**************************
1388 * CALCULATE INTERACTIONS *
1389 **************************/
1391 /* COULOMB ELECTROSTATICS */
1392 velec = _mm_mul_ps(qq22,rinv22);
1393 felec = _mm_mul_ps(velec,rinvsq22);
1397 /* Calculate temporary vectorial force */
1398 tx = _mm_mul_ps(fscal,dx22);
1399 ty = _mm_mul_ps(fscal,dy22);
1400 tz = _mm_mul_ps(fscal,dz22);
1402 /* Update vectorial force */
1403 fix2 = _mm_add_ps(fix2,tx);
1404 fiy2 = _mm_add_ps(fiy2,ty);
1405 fiz2 = _mm_add_ps(fiz2,tz);
1407 fjx2 = _mm_add_ps(fjx2,tx);
1408 fjy2 = _mm_add_ps(fjy2,ty);
1409 fjz2 = _mm_add_ps(fjz2,tz);
1411 fjptrA = f+j_coord_offsetA;
1412 fjptrB = f+j_coord_offsetB;
1413 fjptrC = f+j_coord_offsetC;
1414 fjptrD = f+j_coord_offsetD;
1416 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1417 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1419 /* Inner loop uses 250 flops */
1422 if(jidx<j_index_end)
1425 /* Get j neighbor index, and coordinate index */
1426 jnrlistA = jjnr[jidx];
1427 jnrlistB = jjnr[jidx+1];
1428 jnrlistC = jjnr[jidx+2];
1429 jnrlistD = jjnr[jidx+3];
1430 /* Sign of each element will be negative for non-real atoms.
1431 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1432 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1434 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1435 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1436 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1437 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1438 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1439 j_coord_offsetA = DIM*jnrA;
1440 j_coord_offsetB = DIM*jnrB;
1441 j_coord_offsetC = DIM*jnrC;
1442 j_coord_offsetD = DIM*jnrD;
1444 /* load j atom coordinates */
1445 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1446 x+j_coord_offsetC,x+j_coord_offsetD,
1447 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1449 /* Calculate displacement vector */
1450 dx00 = _mm_sub_ps(ix0,jx0);
1451 dy00 = _mm_sub_ps(iy0,jy0);
1452 dz00 = _mm_sub_ps(iz0,jz0);
1453 dx01 = _mm_sub_ps(ix0,jx1);
1454 dy01 = _mm_sub_ps(iy0,jy1);
1455 dz01 = _mm_sub_ps(iz0,jz1);
1456 dx02 = _mm_sub_ps(ix0,jx2);
1457 dy02 = _mm_sub_ps(iy0,jy2);
1458 dz02 = _mm_sub_ps(iz0,jz2);
1459 dx10 = _mm_sub_ps(ix1,jx0);
1460 dy10 = _mm_sub_ps(iy1,jy0);
1461 dz10 = _mm_sub_ps(iz1,jz0);
1462 dx11 = _mm_sub_ps(ix1,jx1);
1463 dy11 = _mm_sub_ps(iy1,jy1);
1464 dz11 = _mm_sub_ps(iz1,jz1);
1465 dx12 = _mm_sub_ps(ix1,jx2);
1466 dy12 = _mm_sub_ps(iy1,jy2);
1467 dz12 = _mm_sub_ps(iz1,jz2);
1468 dx20 = _mm_sub_ps(ix2,jx0);
1469 dy20 = _mm_sub_ps(iy2,jy0);
1470 dz20 = _mm_sub_ps(iz2,jz0);
1471 dx21 = _mm_sub_ps(ix2,jx1);
1472 dy21 = _mm_sub_ps(iy2,jy1);
1473 dz21 = _mm_sub_ps(iz2,jz1);
1474 dx22 = _mm_sub_ps(ix2,jx2);
1475 dy22 = _mm_sub_ps(iy2,jy2);
1476 dz22 = _mm_sub_ps(iz2,jz2);
1478 /* Calculate squared distance and things based on it */
1479 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1480 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1481 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1482 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1483 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1484 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1485 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1486 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1487 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1489 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1490 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1491 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1492 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1493 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1494 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1495 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1496 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1497 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1499 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1500 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1501 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1502 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1503 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1504 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1505 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1506 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1507 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1509 fjx0 = _mm_setzero_ps();
1510 fjy0 = _mm_setzero_ps();
1511 fjz0 = _mm_setzero_ps();
1512 fjx1 = _mm_setzero_ps();
1513 fjy1 = _mm_setzero_ps();
1514 fjz1 = _mm_setzero_ps();
1515 fjx2 = _mm_setzero_ps();
1516 fjy2 = _mm_setzero_ps();
1517 fjz2 = _mm_setzero_ps();
1519 /**************************
1520 * CALCULATE INTERACTIONS *
1521 **************************/
1523 /* COULOMB ELECTROSTATICS */
1524 velec = _mm_mul_ps(qq00,rinv00);
1525 felec = _mm_mul_ps(velec,rinvsq00);
1527 /* LENNARD-JONES DISPERSION/REPULSION */
1529 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1530 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1532 fscal = _mm_add_ps(felec,fvdw);
1534 fscal = _mm_andnot_ps(dummy_mask,fscal);
1536 /* Calculate temporary vectorial force */
1537 tx = _mm_mul_ps(fscal,dx00);
1538 ty = _mm_mul_ps(fscal,dy00);
1539 tz = _mm_mul_ps(fscal,dz00);
1541 /* Update vectorial force */
1542 fix0 = _mm_add_ps(fix0,tx);
1543 fiy0 = _mm_add_ps(fiy0,ty);
1544 fiz0 = _mm_add_ps(fiz0,tz);
1546 fjx0 = _mm_add_ps(fjx0,tx);
1547 fjy0 = _mm_add_ps(fjy0,ty);
1548 fjz0 = _mm_add_ps(fjz0,tz);
1550 /**************************
1551 * CALCULATE INTERACTIONS *
1552 **************************/
1554 /* COULOMB ELECTROSTATICS */
1555 velec = _mm_mul_ps(qq01,rinv01);
1556 felec = _mm_mul_ps(velec,rinvsq01);
1560 fscal = _mm_andnot_ps(dummy_mask,fscal);
1562 /* Calculate temporary vectorial force */
1563 tx = _mm_mul_ps(fscal,dx01);
1564 ty = _mm_mul_ps(fscal,dy01);
1565 tz = _mm_mul_ps(fscal,dz01);
1567 /* Update vectorial force */
1568 fix0 = _mm_add_ps(fix0,tx);
1569 fiy0 = _mm_add_ps(fiy0,ty);
1570 fiz0 = _mm_add_ps(fiz0,tz);
1572 fjx1 = _mm_add_ps(fjx1,tx);
1573 fjy1 = _mm_add_ps(fjy1,ty);
1574 fjz1 = _mm_add_ps(fjz1,tz);
1576 /**************************
1577 * CALCULATE INTERACTIONS *
1578 **************************/
1580 /* COULOMB ELECTROSTATICS */
1581 velec = _mm_mul_ps(qq02,rinv02);
1582 felec = _mm_mul_ps(velec,rinvsq02);
1586 fscal = _mm_andnot_ps(dummy_mask,fscal);
1588 /* Calculate temporary vectorial force */
1589 tx = _mm_mul_ps(fscal,dx02);
1590 ty = _mm_mul_ps(fscal,dy02);
1591 tz = _mm_mul_ps(fscal,dz02);
1593 /* Update vectorial force */
1594 fix0 = _mm_add_ps(fix0,tx);
1595 fiy0 = _mm_add_ps(fiy0,ty);
1596 fiz0 = _mm_add_ps(fiz0,tz);
1598 fjx2 = _mm_add_ps(fjx2,tx);
1599 fjy2 = _mm_add_ps(fjy2,ty);
1600 fjz2 = _mm_add_ps(fjz2,tz);
1602 /**************************
1603 * CALCULATE INTERACTIONS *
1604 **************************/
1606 /* COULOMB ELECTROSTATICS */
1607 velec = _mm_mul_ps(qq10,rinv10);
1608 felec = _mm_mul_ps(velec,rinvsq10);
1612 fscal = _mm_andnot_ps(dummy_mask,fscal);
1614 /* Calculate temporary vectorial force */
1615 tx = _mm_mul_ps(fscal,dx10);
1616 ty = _mm_mul_ps(fscal,dy10);
1617 tz = _mm_mul_ps(fscal,dz10);
1619 /* Update vectorial force */
1620 fix1 = _mm_add_ps(fix1,tx);
1621 fiy1 = _mm_add_ps(fiy1,ty);
1622 fiz1 = _mm_add_ps(fiz1,tz);
1624 fjx0 = _mm_add_ps(fjx0,tx);
1625 fjy0 = _mm_add_ps(fjy0,ty);
1626 fjz0 = _mm_add_ps(fjz0,tz);
1628 /**************************
1629 * CALCULATE INTERACTIONS *
1630 **************************/
1632 /* COULOMB ELECTROSTATICS */
1633 velec = _mm_mul_ps(qq11,rinv11);
1634 felec = _mm_mul_ps(velec,rinvsq11);
1638 fscal = _mm_andnot_ps(dummy_mask,fscal);
1640 /* Calculate temporary vectorial force */
1641 tx = _mm_mul_ps(fscal,dx11);
1642 ty = _mm_mul_ps(fscal,dy11);
1643 tz = _mm_mul_ps(fscal,dz11);
1645 /* Update vectorial force */
1646 fix1 = _mm_add_ps(fix1,tx);
1647 fiy1 = _mm_add_ps(fiy1,ty);
1648 fiz1 = _mm_add_ps(fiz1,tz);
1650 fjx1 = _mm_add_ps(fjx1,tx);
1651 fjy1 = _mm_add_ps(fjy1,ty);
1652 fjz1 = _mm_add_ps(fjz1,tz);
1654 /**************************
1655 * CALCULATE INTERACTIONS *
1656 **************************/
1658 /* COULOMB ELECTROSTATICS */
1659 velec = _mm_mul_ps(qq12,rinv12);
1660 felec = _mm_mul_ps(velec,rinvsq12);
1664 fscal = _mm_andnot_ps(dummy_mask,fscal);
1666 /* Calculate temporary vectorial force */
1667 tx = _mm_mul_ps(fscal,dx12);
1668 ty = _mm_mul_ps(fscal,dy12);
1669 tz = _mm_mul_ps(fscal,dz12);
1671 /* Update vectorial force */
1672 fix1 = _mm_add_ps(fix1,tx);
1673 fiy1 = _mm_add_ps(fiy1,ty);
1674 fiz1 = _mm_add_ps(fiz1,tz);
1676 fjx2 = _mm_add_ps(fjx2,tx);
1677 fjy2 = _mm_add_ps(fjy2,ty);
1678 fjz2 = _mm_add_ps(fjz2,tz);
1680 /**************************
1681 * CALCULATE INTERACTIONS *
1682 **************************/
1684 /* COULOMB ELECTROSTATICS */
1685 velec = _mm_mul_ps(qq20,rinv20);
1686 felec = _mm_mul_ps(velec,rinvsq20);
1690 fscal = _mm_andnot_ps(dummy_mask,fscal);
1692 /* Calculate temporary vectorial force */
1693 tx = _mm_mul_ps(fscal,dx20);
1694 ty = _mm_mul_ps(fscal,dy20);
1695 tz = _mm_mul_ps(fscal,dz20);
1697 /* Update vectorial force */
1698 fix2 = _mm_add_ps(fix2,tx);
1699 fiy2 = _mm_add_ps(fiy2,ty);
1700 fiz2 = _mm_add_ps(fiz2,tz);
1702 fjx0 = _mm_add_ps(fjx0,tx);
1703 fjy0 = _mm_add_ps(fjy0,ty);
1704 fjz0 = _mm_add_ps(fjz0,tz);
1706 /**************************
1707 * CALCULATE INTERACTIONS *
1708 **************************/
1710 /* COULOMB ELECTROSTATICS */
1711 velec = _mm_mul_ps(qq21,rinv21);
1712 felec = _mm_mul_ps(velec,rinvsq21);
1716 fscal = _mm_andnot_ps(dummy_mask,fscal);
1718 /* Calculate temporary vectorial force */
1719 tx = _mm_mul_ps(fscal,dx21);
1720 ty = _mm_mul_ps(fscal,dy21);
1721 tz = _mm_mul_ps(fscal,dz21);
1723 /* Update vectorial force */
1724 fix2 = _mm_add_ps(fix2,tx);
1725 fiy2 = _mm_add_ps(fiy2,ty);
1726 fiz2 = _mm_add_ps(fiz2,tz);
1728 fjx1 = _mm_add_ps(fjx1,tx);
1729 fjy1 = _mm_add_ps(fjy1,ty);
1730 fjz1 = _mm_add_ps(fjz1,tz);
1732 /**************************
1733 * CALCULATE INTERACTIONS *
1734 **************************/
1736 /* COULOMB ELECTROSTATICS */
1737 velec = _mm_mul_ps(qq22,rinv22);
1738 felec = _mm_mul_ps(velec,rinvsq22);
1742 fscal = _mm_andnot_ps(dummy_mask,fscal);
1744 /* Calculate temporary vectorial force */
1745 tx = _mm_mul_ps(fscal,dx22);
1746 ty = _mm_mul_ps(fscal,dy22);
1747 tz = _mm_mul_ps(fscal,dz22);
1749 /* Update vectorial force */
1750 fix2 = _mm_add_ps(fix2,tx);
1751 fiy2 = _mm_add_ps(fiy2,ty);
1752 fiz2 = _mm_add_ps(fiz2,tz);
1754 fjx2 = _mm_add_ps(fjx2,tx);
1755 fjy2 = _mm_add_ps(fjy2,ty);
1756 fjz2 = _mm_add_ps(fjz2,tz);
1758 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1759 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1760 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1761 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1763 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1764 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1766 /* Inner loop uses 250 flops */
1769 /* End of innermost loop */
1771 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1772 f+i_coord_offset,fshift+i_shift_offset);
1774 /* Increment number of inner iterations */
1775 inneriter += j_index_end - j_index_start;
1777 /* Outer loop uses 18 flops */
1780 /* Increment number of outer iterations */
1783 /* Update outer/inner flops */
1785 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*250);