2 * Note: this file was generated by the Gromacs sse4_1_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_sse4_1_single.h"
34 #include "kernelutil_x86_sse4_1_single.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW3W3_VF_sse4_1_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_sse4_1_single
45 (t_nblist * gmx_restrict nlist,
46 rvec * gmx_restrict xx,
47 rvec * gmx_restrict ff,
48 t_forcerec * gmx_restrict fr,
49 t_mdatoms * gmx_restrict mdatoms,
50 nb_kernel_data_t * gmx_restrict kernel_data,
51 t_nrnb * gmx_restrict nrnb)
53 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
54 * just 0 for non-waters.
55 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
56 * jnr indices corresponding to data put in the four positions in the SIMD register.
58 int i_shift_offset,i_coord_offset,outeriter,inneriter;
59 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
60 int jnrA,jnrB,jnrC,jnrD;
61 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
62 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
63 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
65 real *shiftvec,*fshift,*x,*f;
66 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
68 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
70 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
72 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
74 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
75 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
76 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
77 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
78 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
79 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
80 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
81 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
82 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
83 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
84 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
85 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
86 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
87 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
88 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
89 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
90 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
92 __m128 dummy_mask,cutoff_mask;
93 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
94 __m128 one = _mm_set1_ps(1.0);
95 __m128 two = _mm_set1_ps(2.0);
101 jindex = nlist->jindex;
103 shiftidx = nlist->shift;
105 shiftvec = fr->shift_vec[0];
106 fshift = fr->fshift[0];
107 facel = _mm_set1_ps(fr->epsfac);
108 charge = mdatoms->chargeA;
110 /* Setup water-specific parameters */
111 inr = nlist->iinr[0];
112 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
113 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
114 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
116 jq0 = _mm_set1_ps(charge[inr+0]);
117 jq1 = _mm_set1_ps(charge[inr+1]);
118 jq2 = _mm_set1_ps(charge[inr+2]);
119 qq00 = _mm_mul_ps(iq0,jq0);
120 qq01 = _mm_mul_ps(iq0,jq1);
121 qq02 = _mm_mul_ps(iq0,jq2);
122 qq10 = _mm_mul_ps(iq1,jq0);
123 qq11 = _mm_mul_ps(iq1,jq1);
124 qq12 = _mm_mul_ps(iq1,jq2);
125 qq20 = _mm_mul_ps(iq2,jq0);
126 qq21 = _mm_mul_ps(iq2,jq1);
127 qq22 = _mm_mul_ps(iq2,jq2);
129 /* Avoid stupid compiler warnings */
130 jnrA = jnrB = jnrC = jnrD = 0;
139 for(iidx=0;iidx<4*DIM;iidx++)
144 /* Start outer loop over neighborlists */
145 for(iidx=0; iidx<nri; iidx++)
147 /* Load shift vector for this list */
148 i_shift_offset = DIM*shiftidx[iidx];
150 /* Load limits for loop over neighbors */
151 j_index_start = jindex[iidx];
152 j_index_end = jindex[iidx+1];
154 /* Get outer coordinate index */
156 i_coord_offset = DIM*inr;
158 /* Load i particle coords and add shift vector */
159 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
160 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
162 fix0 = _mm_setzero_ps();
163 fiy0 = _mm_setzero_ps();
164 fiz0 = _mm_setzero_ps();
165 fix1 = _mm_setzero_ps();
166 fiy1 = _mm_setzero_ps();
167 fiz1 = _mm_setzero_ps();
168 fix2 = _mm_setzero_ps();
169 fiy2 = _mm_setzero_ps();
170 fiz2 = _mm_setzero_ps();
172 /* Reset potential sums */
173 velecsum = _mm_setzero_ps();
175 /* Start inner kernel loop */
176 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
179 /* Get j neighbor index, and coordinate index */
184 j_coord_offsetA = DIM*jnrA;
185 j_coord_offsetB = DIM*jnrB;
186 j_coord_offsetC = DIM*jnrC;
187 j_coord_offsetD = DIM*jnrD;
189 /* load j atom coordinates */
190 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
191 x+j_coord_offsetC,x+j_coord_offsetD,
192 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
194 /* Calculate displacement vector */
195 dx00 = _mm_sub_ps(ix0,jx0);
196 dy00 = _mm_sub_ps(iy0,jy0);
197 dz00 = _mm_sub_ps(iz0,jz0);
198 dx01 = _mm_sub_ps(ix0,jx1);
199 dy01 = _mm_sub_ps(iy0,jy1);
200 dz01 = _mm_sub_ps(iz0,jz1);
201 dx02 = _mm_sub_ps(ix0,jx2);
202 dy02 = _mm_sub_ps(iy0,jy2);
203 dz02 = _mm_sub_ps(iz0,jz2);
204 dx10 = _mm_sub_ps(ix1,jx0);
205 dy10 = _mm_sub_ps(iy1,jy0);
206 dz10 = _mm_sub_ps(iz1,jz0);
207 dx11 = _mm_sub_ps(ix1,jx1);
208 dy11 = _mm_sub_ps(iy1,jy1);
209 dz11 = _mm_sub_ps(iz1,jz1);
210 dx12 = _mm_sub_ps(ix1,jx2);
211 dy12 = _mm_sub_ps(iy1,jy2);
212 dz12 = _mm_sub_ps(iz1,jz2);
213 dx20 = _mm_sub_ps(ix2,jx0);
214 dy20 = _mm_sub_ps(iy2,jy0);
215 dz20 = _mm_sub_ps(iz2,jz0);
216 dx21 = _mm_sub_ps(ix2,jx1);
217 dy21 = _mm_sub_ps(iy2,jy1);
218 dz21 = _mm_sub_ps(iz2,jz1);
219 dx22 = _mm_sub_ps(ix2,jx2);
220 dy22 = _mm_sub_ps(iy2,jy2);
221 dz22 = _mm_sub_ps(iz2,jz2);
223 /* Calculate squared distance and things based on it */
224 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
225 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
226 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
227 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
228 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
229 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
230 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
231 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
232 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
234 rinv00 = gmx_mm_invsqrt_ps(rsq00);
235 rinv01 = gmx_mm_invsqrt_ps(rsq01);
236 rinv02 = gmx_mm_invsqrt_ps(rsq02);
237 rinv10 = gmx_mm_invsqrt_ps(rsq10);
238 rinv11 = gmx_mm_invsqrt_ps(rsq11);
239 rinv12 = gmx_mm_invsqrt_ps(rsq12);
240 rinv20 = gmx_mm_invsqrt_ps(rsq20);
241 rinv21 = gmx_mm_invsqrt_ps(rsq21);
242 rinv22 = gmx_mm_invsqrt_ps(rsq22);
244 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
245 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
246 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
247 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
248 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
249 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
250 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
251 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
252 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
254 fjx0 = _mm_setzero_ps();
255 fjy0 = _mm_setzero_ps();
256 fjz0 = _mm_setzero_ps();
257 fjx1 = _mm_setzero_ps();
258 fjy1 = _mm_setzero_ps();
259 fjz1 = _mm_setzero_ps();
260 fjx2 = _mm_setzero_ps();
261 fjy2 = _mm_setzero_ps();
262 fjz2 = _mm_setzero_ps();
264 /**************************
265 * CALCULATE INTERACTIONS *
266 **************************/
268 /* COULOMB ELECTROSTATICS */
269 velec = _mm_mul_ps(qq00,rinv00);
270 felec = _mm_mul_ps(velec,rinvsq00);
272 /* Update potential sum for this i atom from the interaction with this j atom. */
273 velecsum = _mm_add_ps(velecsum,velec);
277 /* Calculate temporary vectorial force */
278 tx = _mm_mul_ps(fscal,dx00);
279 ty = _mm_mul_ps(fscal,dy00);
280 tz = _mm_mul_ps(fscal,dz00);
282 /* Update vectorial force */
283 fix0 = _mm_add_ps(fix0,tx);
284 fiy0 = _mm_add_ps(fiy0,ty);
285 fiz0 = _mm_add_ps(fiz0,tz);
287 fjx0 = _mm_add_ps(fjx0,tx);
288 fjy0 = _mm_add_ps(fjy0,ty);
289 fjz0 = _mm_add_ps(fjz0,tz);
291 /**************************
292 * CALCULATE INTERACTIONS *
293 **************************/
295 /* COULOMB ELECTROSTATICS */
296 velec = _mm_mul_ps(qq01,rinv01);
297 felec = _mm_mul_ps(velec,rinvsq01);
299 /* Update potential sum for this i atom from the interaction with this j atom. */
300 velecsum = _mm_add_ps(velecsum,velec);
304 /* Calculate temporary vectorial force */
305 tx = _mm_mul_ps(fscal,dx01);
306 ty = _mm_mul_ps(fscal,dy01);
307 tz = _mm_mul_ps(fscal,dz01);
309 /* Update vectorial force */
310 fix0 = _mm_add_ps(fix0,tx);
311 fiy0 = _mm_add_ps(fiy0,ty);
312 fiz0 = _mm_add_ps(fiz0,tz);
314 fjx1 = _mm_add_ps(fjx1,tx);
315 fjy1 = _mm_add_ps(fjy1,ty);
316 fjz1 = _mm_add_ps(fjz1,tz);
318 /**************************
319 * CALCULATE INTERACTIONS *
320 **************************/
322 /* COULOMB ELECTROSTATICS */
323 velec = _mm_mul_ps(qq02,rinv02);
324 felec = _mm_mul_ps(velec,rinvsq02);
326 /* Update potential sum for this i atom from the interaction with this j atom. */
327 velecsum = _mm_add_ps(velecsum,velec);
331 /* Calculate temporary vectorial force */
332 tx = _mm_mul_ps(fscal,dx02);
333 ty = _mm_mul_ps(fscal,dy02);
334 tz = _mm_mul_ps(fscal,dz02);
336 /* Update vectorial force */
337 fix0 = _mm_add_ps(fix0,tx);
338 fiy0 = _mm_add_ps(fiy0,ty);
339 fiz0 = _mm_add_ps(fiz0,tz);
341 fjx2 = _mm_add_ps(fjx2,tx);
342 fjy2 = _mm_add_ps(fjy2,ty);
343 fjz2 = _mm_add_ps(fjz2,tz);
345 /**************************
346 * CALCULATE INTERACTIONS *
347 **************************/
349 /* COULOMB ELECTROSTATICS */
350 velec = _mm_mul_ps(qq10,rinv10);
351 felec = _mm_mul_ps(velec,rinvsq10);
353 /* Update potential sum for this i atom from the interaction with this j atom. */
354 velecsum = _mm_add_ps(velecsum,velec);
358 /* Calculate temporary vectorial force */
359 tx = _mm_mul_ps(fscal,dx10);
360 ty = _mm_mul_ps(fscal,dy10);
361 tz = _mm_mul_ps(fscal,dz10);
363 /* Update vectorial force */
364 fix1 = _mm_add_ps(fix1,tx);
365 fiy1 = _mm_add_ps(fiy1,ty);
366 fiz1 = _mm_add_ps(fiz1,tz);
368 fjx0 = _mm_add_ps(fjx0,tx);
369 fjy0 = _mm_add_ps(fjy0,ty);
370 fjz0 = _mm_add_ps(fjz0,tz);
372 /**************************
373 * CALCULATE INTERACTIONS *
374 **************************/
376 /* COULOMB ELECTROSTATICS */
377 velec = _mm_mul_ps(qq11,rinv11);
378 felec = _mm_mul_ps(velec,rinvsq11);
380 /* Update potential sum for this i atom from the interaction with this j atom. */
381 velecsum = _mm_add_ps(velecsum,velec);
385 /* Calculate temporary vectorial force */
386 tx = _mm_mul_ps(fscal,dx11);
387 ty = _mm_mul_ps(fscal,dy11);
388 tz = _mm_mul_ps(fscal,dz11);
390 /* Update vectorial force */
391 fix1 = _mm_add_ps(fix1,tx);
392 fiy1 = _mm_add_ps(fiy1,ty);
393 fiz1 = _mm_add_ps(fiz1,tz);
395 fjx1 = _mm_add_ps(fjx1,tx);
396 fjy1 = _mm_add_ps(fjy1,ty);
397 fjz1 = _mm_add_ps(fjz1,tz);
399 /**************************
400 * CALCULATE INTERACTIONS *
401 **************************/
403 /* COULOMB ELECTROSTATICS */
404 velec = _mm_mul_ps(qq12,rinv12);
405 felec = _mm_mul_ps(velec,rinvsq12);
407 /* Update potential sum for this i atom from the interaction with this j atom. */
408 velecsum = _mm_add_ps(velecsum,velec);
412 /* Calculate temporary vectorial force */
413 tx = _mm_mul_ps(fscal,dx12);
414 ty = _mm_mul_ps(fscal,dy12);
415 tz = _mm_mul_ps(fscal,dz12);
417 /* Update vectorial force */
418 fix1 = _mm_add_ps(fix1,tx);
419 fiy1 = _mm_add_ps(fiy1,ty);
420 fiz1 = _mm_add_ps(fiz1,tz);
422 fjx2 = _mm_add_ps(fjx2,tx);
423 fjy2 = _mm_add_ps(fjy2,ty);
424 fjz2 = _mm_add_ps(fjz2,tz);
426 /**************************
427 * CALCULATE INTERACTIONS *
428 **************************/
430 /* COULOMB ELECTROSTATICS */
431 velec = _mm_mul_ps(qq20,rinv20);
432 felec = _mm_mul_ps(velec,rinvsq20);
434 /* Update potential sum for this i atom from the interaction with this j atom. */
435 velecsum = _mm_add_ps(velecsum,velec);
439 /* Calculate temporary vectorial force */
440 tx = _mm_mul_ps(fscal,dx20);
441 ty = _mm_mul_ps(fscal,dy20);
442 tz = _mm_mul_ps(fscal,dz20);
444 /* Update vectorial force */
445 fix2 = _mm_add_ps(fix2,tx);
446 fiy2 = _mm_add_ps(fiy2,ty);
447 fiz2 = _mm_add_ps(fiz2,tz);
449 fjx0 = _mm_add_ps(fjx0,tx);
450 fjy0 = _mm_add_ps(fjy0,ty);
451 fjz0 = _mm_add_ps(fjz0,tz);
453 /**************************
454 * CALCULATE INTERACTIONS *
455 **************************/
457 /* COULOMB ELECTROSTATICS */
458 velec = _mm_mul_ps(qq21,rinv21);
459 felec = _mm_mul_ps(velec,rinvsq21);
461 /* Update potential sum for this i atom from the interaction with this j atom. */
462 velecsum = _mm_add_ps(velecsum,velec);
466 /* Calculate temporary vectorial force */
467 tx = _mm_mul_ps(fscal,dx21);
468 ty = _mm_mul_ps(fscal,dy21);
469 tz = _mm_mul_ps(fscal,dz21);
471 /* Update vectorial force */
472 fix2 = _mm_add_ps(fix2,tx);
473 fiy2 = _mm_add_ps(fiy2,ty);
474 fiz2 = _mm_add_ps(fiz2,tz);
476 fjx1 = _mm_add_ps(fjx1,tx);
477 fjy1 = _mm_add_ps(fjy1,ty);
478 fjz1 = _mm_add_ps(fjz1,tz);
480 /**************************
481 * CALCULATE INTERACTIONS *
482 **************************/
484 /* COULOMB ELECTROSTATICS */
485 velec = _mm_mul_ps(qq22,rinv22);
486 felec = _mm_mul_ps(velec,rinvsq22);
488 /* Update potential sum for this i atom from the interaction with this j atom. */
489 velecsum = _mm_add_ps(velecsum,velec);
493 /* Calculate temporary vectorial force */
494 tx = _mm_mul_ps(fscal,dx22);
495 ty = _mm_mul_ps(fscal,dy22);
496 tz = _mm_mul_ps(fscal,dz22);
498 /* Update vectorial force */
499 fix2 = _mm_add_ps(fix2,tx);
500 fiy2 = _mm_add_ps(fiy2,ty);
501 fiz2 = _mm_add_ps(fiz2,tz);
503 fjx2 = _mm_add_ps(fjx2,tx);
504 fjy2 = _mm_add_ps(fjy2,ty);
505 fjz2 = _mm_add_ps(fjz2,tz);
507 fjptrA = f+j_coord_offsetA;
508 fjptrB = f+j_coord_offsetB;
509 fjptrC = f+j_coord_offsetC;
510 fjptrD = f+j_coord_offsetD;
512 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
513 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
515 /* Inner loop uses 252 flops */
521 /* Get j neighbor index, and coordinate index */
522 jnrlistA = jjnr[jidx];
523 jnrlistB = jjnr[jidx+1];
524 jnrlistC = jjnr[jidx+2];
525 jnrlistD = jjnr[jidx+3];
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 = (jnrlistA>=0) ? jnrlistA : 0;
532 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
533 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
534 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
535 j_coord_offsetA = DIM*jnrA;
536 j_coord_offsetB = DIM*jnrB;
537 j_coord_offsetC = DIM*jnrC;
538 j_coord_offsetD = DIM*jnrD;
540 /* load j atom coordinates */
541 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
542 x+j_coord_offsetC,x+j_coord_offsetD,
543 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
545 /* Calculate displacement vector */
546 dx00 = _mm_sub_ps(ix0,jx0);
547 dy00 = _mm_sub_ps(iy0,jy0);
548 dz00 = _mm_sub_ps(iz0,jz0);
549 dx01 = _mm_sub_ps(ix0,jx1);
550 dy01 = _mm_sub_ps(iy0,jy1);
551 dz01 = _mm_sub_ps(iz0,jz1);
552 dx02 = _mm_sub_ps(ix0,jx2);
553 dy02 = _mm_sub_ps(iy0,jy2);
554 dz02 = _mm_sub_ps(iz0,jz2);
555 dx10 = _mm_sub_ps(ix1,jx0);
556 dy10 = _mm_sub_ps(iy1,jy0);
557 dz10 = _mm_sub_ps(iz1,jz0);
558 dx11 = _mm_sub_ps(ix1,jx1);
559 dy11 = _mm_sub_ps(iy1,jy1);
560 dz11 = _mm_sub_ps(iz1,jz1);
561 dx12 = _mm_sub_ps(ix1,jx2);
562 dy12 = _mm_sub_ps(iy1,jy2);
563 dz12 = _mm_sub_ps(iz1,jz2);
564 dx20 = _mm_sub_ps(ix2,jx0);
565 dy20 = _mm_sub_ps(iy2,jy0);
566 dz20 = _mm_sub_ps(iz2,jz0);
567 dx21 = _mm_sub_ps(ix2,jx1);
568 dy21 = _mm_sub_ps(iy2,jy1);
569 dz21 = _mm_sub_ps(iz2,jz1);
570 dx22 = _mm_sub_ps(ix2,jx2);
571 dy22 = _mm_sub_ps(iy2,jy2);
572 dz22 = _mm_sub_ps(iz2,jz2);
574 /* Calculate squared distance and things based on it */
575 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
576 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
577 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
578 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
579 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
580 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
581 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
582 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
583 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
585 rinv00 = gmx_mm_invsqrt_ps(rsq00);
586 rinv01 = gmx_mm_invsqrt_ps(rsq01);
587 rinv02 = gmx_mm_invsqrt_ps(rsq02);
588 rinv10 = gmx_mm_invsqrt_ps(rsq10);
589 rinv11 = gmx_mm_invsqrt_ps(rsq11);
590 rinv12 = gmx_mm_invsqrt_ps(rsq12);
591 rinv20 = gmx_mm_invsqrt_ps(rsq20);
592 rinv21 = gmx_mm_invsqrt_ps(rsq21);
593 rinv22 = gmx_mm_invsqrt_ps(rsq22);
595 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
596 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
597 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
598 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
599 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
600 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
601 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
602 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
603 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
605 fjx0 = _mm_setzero_ps();
606 fjy0 = _mm_setzero_ps();
607 fjz0 = _mm_setzero_ps();
608 fjx1 = _mm_setzero_ps();
609 fjy1 = _mm_setzero_ps();
610 fjz1 = _mm_setzero_ps();
611 fjx2 = _mm_setzero_ps();
612 fjy2 = _mm_setzero_ps();
613 fjz2 = _mm_setzero_ps();
615 /**************************
616 * CALCULATE INTERACTIONS *
617 **************************/
619 /* COULOMB ELECTROSTATICS */
620 velec = _mm_mul_ps(qq00,rinv00);
621 felec = _mm_mul_ps(velec,rinvsq00);
623 /* Update potential sum for this i atom from the interaction with this j atom. */
624 velec = _mm_andnot_ps(dummy_mask,velec);
625 velecsum = _mm_add_ps(velecsum,velec);
629 fscal = _mm_andnot_ps(dummy_mask,fscal);
631 /* Calculate temporary vectorial force */
632 tx = _mm_mul_ps(fscal,dx00);
633 ty = _mm_mul_ps(fscal,dy00);
634 tz = _mm_mul_ps(fscal,dz00);
636 /* Update vectorial force */
637 fix0 = _mm_add_ps(fix0,tx);
638 fiy0 = _mm_add_ps(fiy0,ty);
639 fiz0 = _mm_add_ps(fiz0,tz);
641 fjx0 = _mm_add_ps(fjx0,tx);
642 fjy0 = _mm_add_ps(fjy0,ty);
643 fjz0 = _mm_add_ps(fjz0,tz);
645 /**************************
646 * CALCULATE INTERACTIONS *
647 **************************/
649 /* COULOMB ELECTROSTATICS */
650 velec = _mm_mul_ps(qq01,rinv01);
651 felec = _mm_mul_ps(velec,rinvsq01);
653 /* Update potential sum for this i atom from the interaction with this j atom. */
654 velec = _mm_andnot_ps(dummy_mask,velec);
655 velecsum = _mm_add_ps(velecsum,velec);
659 fscal = _mm_andnot_ps(dummy_mask,fscal);
661 /* Calculate temporary vectorial force */
662 tx = _mm_mul_ps(fscal,dx01);
663 ty = _mm_mul_ps(fscal,dy01);
664 tz = _mm_mul_ps(fscal,dz01);
666 /* Update vectorial force */
667 fix0 = _mm_add_ps(fix0,tx);
668 fiy0 = _mm_add_ps(fiy0,ty);
669 fiz0 = _mm_add_ps(fiz0,tz);
671 fjx1 = _mm_add_ps(fjx1,tx);
672 fjy1 = _mm_add_ps(fjy1,ty);
673 fjz1 = _mm_add_ps(fjz1,tz);
675 /**************************
676 * CALCULATE INTERACTIONS *
677 **************************/
679 /* COULOMB ELECTROSTATICS */
680 velec = _mm_mul_ps(qq02,rinv02);
681 felec = _mm_mul_ps(velec,rinvsq02);
683 /* Update potential sum for this i atom from the interaction with this j atom. */
684 velec = _mm_andnot_ps(dummy_mask,velec);
685 velecsum = _mm_add_ps(velecsum,velec);
689 fscal = _mm_andnot_ps(dummy_mask,fscal);
691 /* Calculate temporary vectorial force */
692 tx = _mm_mul_ps(fscal,dx02);
693 ty = _mm_mul_ps(fscal,dy02);
694 tz = _mm_mul_ps(fscal,dz02);
696 /* Update vectorial force */
697 fix0 = _mm_add_ps(fix0,tx);
698 fiy0 = _mm_add_ps(fiy0,ty);
699 fiz0 = _mm_add_ps(fiz0,tz);
701 fjx2 = _mm_add_ps(fjx2,tx);
702 fjy2 = _mm_add_ps(fjy2,ty);
703 fjz2 = _mm_add_ps(fjz2,tz);
705 /**************************
706 * CALCULATE INTERACTIONS *
707 **************************/
709 /* COULOMB ELECTROSTATICS */
710 velec = _mm_mul_ps(qq10,rinv10);
711 felec = _mm_mul_ps(velec,rinvsq10);
713 /* Update potential sum for this i atom from the interaction with this j atom. */
714 velec = _mm_andnot_ps(dummy_mask,velec);
715 velecsum = _mm_add_ps(velecsum,velec);
719 fscal = _mm_andnot_ps(dummy_mask,fscal);
721 /* Calculate temporary vectorial force */
722 tx = _mm_mul_ps(fscal,dx10);
723 ty = _mm_mul_ps(fscal,dy10);
724 tz = _mm_mul_ps(fscal,dz10);
726 /* Update vectorial force */
727 fix1 = _mm_add_ps(fix1,tx);
728 fiy1 = _mm_add_ps(fiy1,ty);
729 fiz1 = _mm_add_ps(fiz1,tz);
731 fjx0 = _mm_add_ps(fjx0,tx);
732 fjy0 = _mm_add_ps(fjy0,ty);
733 fjz0 = _mm_add_ps(fjz0,tz);
735 /**************************
736 * CALCULATE INTERACTIONS *
737 **************************/
739 /* COULOMB ELECTROSTATICS */
740 velec = _mm_mul_ps(qq11,rinv11);
741 felec = _mm_mul_ps(velec,rinvsq11);
743 /* Update potential sum for this i atom from the interaction with this j atom. */
744 velec = _mm_andnot_ps(dummy_mask,velec);
745 velecsum = _mm_add_ps(velecsum,velec);
749 fscal = _mm_andnot_ps(dummy_mask,fscal);
751 /* Calculate temporary vectorial force */
752 tx = _mm_mul_ps(fscal,dx11);
753 ty = _mm_mul_ps(fscal,dy11);
754 tz = _mm_mul_ps(fscal,dz11);
756 /* Update vectorial force */
757 fix1 = _mm_add_ps(fix1,tx);
758 fiy1 = _mm_add_ps(fiy1,ty);
759 fiz1 = _mm_add_ps(fiz1,tz);
761 fjx1 = _mm_add_ps(fjx1,tx);
762 fjy1 = _mm_add_ps(fjy1,ty);
763 fjz1 = _mm_add_ps(fjz1,tz);
765 /**************************
766 * CALCULATE INTERACTIONS *
767 **************************/
769 /* COULOMB ELECTROSTATICS */
770 velec = _mm_mul_ps(qq12,rinv12);
771 felec = _mm_mul_ps(velec,rinvsq12);
773 /* Update potential sum for this i atom from the interaction with this j atom. */
774 velec = _mm_andnot_ps(dummy_mask,velec);
775 velecsum = _mm_add_ps(velecsum,velec);
779 fscal = _mm_andnot_ps(dummy_mask,fscal);
781 /* Calculate temporary vectorial force */
782 tx = _mm_mul_ps(fscal,dx12);
783 ty = _mm_mul_ps(fscal,dy12);
784 tz = _mm_mul_ps(fscal,dz12);
786 /* Update vectorial force */
787 fix1 = _mm_add_ps(fix1,tx);
788 fiy1 = _mm_add_ps(fiy1,ty);
789 fiz1 = _mm_add_ps(fiz1,tz);
791 fjx2 = _mm_add_ps(fjx2,tx);
792 fjy2 = _mm_add_ps(fjy2,ty);
793 fjz2 = _mm_add_ps(fjz2,tz);
795 /**************************
796 * CALCULATE INTERACTIONS *
797 **************************/
799 /* COULOMB ELECTROSTATICS */
800 velec = _mm_mul_ps(qq20,rinv20);
801 felec = _mm_mul_ps(velec,rinvsq20);
803 /* Update potential sum for this i atom from the interaction with this j atom. */
804 velec = _mm_andnot_ps(dummy_mask,velec);
805 velecsum = _mm_add_ps(velecsum,velec);
809 fscal = _mm_andnot_ps(dummy_mask,fscal);
811 /* Calculate temporary vectorial force */
812 tx = _mm_mul_ps(fscal,dx20);
813 ty = _mm_mul_ps(fscal,dy20);
814 tz = _mm_mul_ps(fscal,dz20);
816 /* Update vectorial force */
817 fix2 = _mm_add_ps(fix2,tx);
818 fiy2 = _mm_add_ps(fiy2,ty);
819 fiz2 = _mm_add_ps(fiz2,tz);
821 fjx0 = _mm_add_ps(fjx0,tx);
822 fjy0 = _mm_add_ps(fjy0,ty);
823 fjz0 = _mm_add_ps(fjz0,tz);
825 /**************************
826 * CALCULATE INTERACTIONS *
827 **************************/
829 /* COULOMB ELECTROSTATICS */
830 velec = _mm_mul_ps(qq21,rinv21);
831 felec = _mm_mul_ps(velec,rinvsq21);
833 /* Update potential sum for this i atom from the interaction with this j atom. */
834 velec = _mm_andnot_ps(dummy_mask,velec);
835 velecsum = _mm_add_ps(velecsum,velec);
839 fscal = _mm_andnot_ps(dummy_mask,fscal);
841 /* Calculate temporary vectorial force */
842 tx = _mm_mul_ps(fscal,dx21);
843 ty = _mm_mul_ps(fscal,dy21);
844 tz = _mm_mul_ps(fscal,dz21);
846 /* Update vectorial force */
847 fix2 = _mm_add_ps(fix2,tx);
848 fiy2 = _mm_add_ps(fiy2,ty);
849 fiz2 = _mm_add_ps(fiz2,tz);
851 fjx1 = _mm_add_ps(fjx1,tx);
852 fjy1 = _mm_add_ps(fjy1,ty);
853 fjz1 = _mm_add_ps(fjz1,tz);
855 /**************************
856 * CALCULATE INTERACTIONS *
857 **************************/
859 /* COULOMB ELECTROSTATICS */
860 velec = _mm_mul_ps(qq22,rinv22);
861 felec = _mm_mul_ps(velec,rinvsq22);
863 /* Update potential sum for this i atom from the interaction with this j atom. */
864 velec = _mm_andnot_ps(dummy_mask,velec);
865 velecsum = _mm_add_ps(velecsum,velec);
869 fscal = _mm_andnot_ps(dummy_mask,fscal);
871 /* Calculate temporary vectorial force */
872 tx = _mm_mul_ps(fscal,dx22);
873 ty = _mm_mul_ps(fscal,dy22);
874 tz = _mm_mul_ps(fscal,dz22);
876 /* Update vectorial force */
877 fix2 = _mm_add_ps(fix2,tx);
878 fiy2 = _mm_add_ps(fiy2,ty);
879 fiz2 = _mm_add_ps(fiz2,tz);
881 fjx2 = _mm_add_ps(fjx2,tx);
882 fjy2 = _mm_add_ps(fjy2,ty);
883 fjz2 = _mm_add_ps(fjz2,tz);
885 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
886 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
887 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
888 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
890 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
891 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
893 /* Inner loop uses 252 flops */
896 /* End of innermost loop */
898 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
899 f+i_coord_offset,fshift+i_shift_offset);
902 /* Update potential energies */
903 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
905 /* Increment number of inner iterations */
906 inneriter += j_index_end - j_index_start;
908 /* Outer loop uses 19 flops */
911 /* Increment number of outer iterations */
914 /* Update outer/inner flops */
916 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*252);
919 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW3W3_F_sse4_1_single
920 * Electrostatics interaction: Coulomb
921 * VdW interaction: None
922 * Geometry: Water3-Water3
923 * Calculate force/pot: Force
926 nb_kernel_ElecCoul_VdwNone_GeomW3W3_F_sse4_1_single
927 (t_nblist * gmx_restrict nlist,
928 rvec * gmx_restrict xx,
929 rvec * gmx_restrict ff,
930 t_forcerec * gmx_restrict fr,
931 t_mdatoms * gmx_restrict mdatoms,
932 nb_kernel_data_t * gmx_restrict kernel_data,
933 t_nrnb * gmx_restrict nrnb)
935 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
936 * just 0 for non-waters.
937 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
938 * jnr indices corresponding to data put in the four positions in the SIMD register.
940 int i_shift_offset,i_coord_offset,outeriter,inneriter;
941 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
942 int jnrA,jnrB,jnrC,jnrD;
943 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
944 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
945 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
947 real *shiftvec,*fshift,*x,*f;
948 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
950 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
952 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
954 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
956 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
957 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
958 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
959 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
960 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
961 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
962 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
963 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
964 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
965 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
966 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
967 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
968 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
969 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
970 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
971 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
972 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
974 __m128 dummy_mask,cutoff_mask;
975 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
976 __m128 one = _mm_set1_ps(1.0);
977 __m128 two = _mm_set1_ps(2.0);
983 jindex = nlist->jindex;
985 shiftidx = nlist->shift;
987 shiftvec = fr->shift_vec[0];
988 fshift = fr->fshift[0];
989 facel = _mm_set1_ps(fr->epsfac);
990 charge = mdatoms->chargeA;
992 /* Setup water-specific parameters */
993 inr = nlist->iinr[0];
994 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
995 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
996 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
998 jq0 = _mm_set1_ps(charge[inr+0]);
999 jq1 = _mm_set1_ps(charge[inr+1]);
1000 jq2 = _mm_set1_ps(charge[inr+2]);
1001 qq00 = _mm_mul_ps(iq0,jq0);
1002 qq01 = _mm_mul_ps(iq0,jq1);
1003 qq02 = _mm_mul_ps(iq0,jq2);
1004 qq10 = _mm_mul_ps(iq1,jq0);
1005 qq11 = _mm_mul_ps(iq1,jq1);
1006 qq12 = _mm_mul_ps(iq1,jq2);
1007 qq20 = _mm_mul_ps(iq2,jq0);
1008 qq21 = _mm_mul_ps(iq2,jq1);
1009 qq22 = _mm_mul_ps(iq2,jq2);
1011 /* Avoid stupid compiler warnings */
1012 jnrA = jnrB = jnrC = jnrD = 0;
1013 j_coord_offsetA = 0;
1014 j_coord_offsetB = 0;
1015 j_coord_offsetC = 0;
1016 j_coord_offsetD = 0;
1021 for(iidx=0;iidx<4*DIM;iidx++)
1023 scratch[iidx] = 0.0;
1026 /* Start outer loop over neighborlists */
1027 for(iidx=0; iidx<nri; iidx++)
1029 /* Load shift vector for this list */
1030 i_shift_offset = DIM*shiftidx[iidx];
1032 /* Load limits for loop over neighbors */
1033 j_index_start = jindex[iidx];
1034 j_index_end = jindex[iidx+1];
1036 /* Get outer coordinate index */
1038 i_coord_offset = DIM*inr;
1040 /* Load i particle coords and add shift vector */
1041 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1042 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1044 fix0 = _mm_setzero_ps();
1045 fiy0 = _mm_setzero_ps();
1046 fiz0 = _mm_setzero_ps();
1047 fix1 = _mm_setzero_ps();
1048 fiy1 = _mm_setzero_ps();
1049 fiz1 = _mm_setzero_ps();
1050 fix2 = _mm_setzero_ps();
1051 fiy2 = _mm_setzero_ps();
1052 fiz2 = _mm_setzero_ps();
1054 /* Start inner kernel loop */
1055 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1058 /* Get j neighbor index, and coordinate index */
1060 jnrB = jjnr[jidx+1];
1061 jnrC = jjnr[jidx+2];
1062 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 fjptrA = f+j_coord_offsetA;
1360 fjptrB = f+j_coord_offsetB;
1361 fjptrC = f+j_coord_offsetC;
1362 fjptrD = f+j_coord_offsetD;
1364 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1365 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1367 /* Inner loop uses 243 flops */
1370 if(jidx<j_index_end)
1373 /* Get j neighbor index, and coordinate index */
1374 jnrlistA = jjnr[jidx];
1375 jnrlistB = jjnr[jidx+1];
1376 jnrlistC = jjnr[jidx+2];
1377 jnrlistD = jjnr[jidx+3];
1378 /* Sign of each element will be negative for non-real atoms.
1379 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1380 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1382 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1383 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1384 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1385 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1386 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1387 j_coord_offsetA = DIM*jnrA;
1388 j_coord_offsetB = DIM*jnrB;
1389 j_coord_offsetC = DIM*jnrC;
1390 j_coord_offsetD = DIM*jnrD;
1392 /* load j atom coordinates */
1393 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1394 x+j_coord_offsetC,x+j_coord_offsetD,
1395 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1397 /* Calculate displacement vector */
1398 dx00 = _mm_sub_ps(ix0,jx0);
1399 dy00 = _mm_sub_ps(iy0,jy0);
1400 dz00 = _mm_sub_ps(iz0,jz0);
1401 dx01 = _mm_sub_ps(ix0,jx1);
1402 dy01 = _mm_sub_ps(iy0,jy1);
1403 dz01 = _mm_sub_ps(iz0,jz1);
1404 dx02 = _mm_sub_ps(ix0,jx2);
1405 dy02 = _mm_sub_ps(iy0,jy2);
1406 dz02 = _mm_sub_ps(iz0,jz2);
1407 dx10 = _mm_sub_ps(ix1,jx0);
1408 dy10 = _mm_sub_ps(iy1,jy0);
1409 dz10 = _mm_sub_ps(iz1,jz0);
1410 dx11 = _mm_sub_ps(ix1,jx1);
1411 dy11 = _mm_sub_ps(iy1,jy1);
1412 dz11 = _mm_sub_ps(iz1,jz1);
1413 dx12 = _mm_sub_ps(ix1,jx2);
1414 dy12 = _mm_sub_ps(iy1,jy2);
1415 dz12 = _mm_sub_ps(iz1,jz2);
1416 dx20 = _mm_sub_ps(ix2,jx0);
1417 dy20 = _mm_sub_ps(iy2,jy0);
1418 dz20 = _mm_sub_ps(iz2,jz0);
1419 dx21 = _mm_sub_ps(ix2,jx1);
1420 dy21 = _mm_sub_ps(iy2,jy1);
1421 dz21 = _mm_sub_ps(iz2,jz1);
1422 dx22 = _mm_sub_ps(ix2,jx2);
1423 dy22 = _mm_sub_ps(iy2,jy2);
1424 dz22 = _mm_sub_ps(iz2,jz2);
1426 /* Calculate squared distance and things based on it */
1427 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1428 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1429 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1430 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1431 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1432 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1433 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1434 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1435 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1437 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1438 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1439 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1440 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1441 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1442 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1443 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1444 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1445 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1447 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1448 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1449 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1450 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1451 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1452 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1453 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1454 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1455 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1457 fjx0 = _mm_setzero_ps();
1458 fjy0 = _mm_setzero_ps();
1459 fjz0 = _mm_setzero_ps();
1460 fjx1 = _mm_setzero_ps();
1461 fjy1 = _mm_setzero_ps();
1462 fjz1 = _mm_setzero_ps();
1463 fjx2 = _mm_setzero_ps();
1464 fjy2 = _mm_setzero_ps();
1465 fjz2 = _mm_setzero_ps();
1467 /**************************
1468 * CALCULATE INTERACTIONS *
1469 **************************/
1471 /* COULOMB ELECTROSTATICS */
1472 velec = _mm_mul_ps(qq00,rinv00);
1473 felec = _mm_mul_ps(velec,rinvsq00);
1477 fscal = _mm_andnot_ps(dummy_mask,fscal);
1479 /* Calculate temporary vectorial force */
1480 tx = _mm_mul_ps(fscal,dx00);
1481 ty = _mm_mul_ps(fscal,dy00);
1482 tz = _mm_mul_ps(fscal,dz00);
1484 /* Update vectorial force */
1485 fix0 = _mm_add_ps(fix0,tx);
1486 fiy0 = _mm_add_ps(fiy0,ty);
1487 fiz0 = _mm_add_ps(fiz0,tz);
1489 fjx0 = _mm_add_ps(fjx0,tx);
1490 fjy0 = _mm_add_ps(fjy0,ty);
1491 fjz0 = _mm_add_ps(fjz0,tz);
1493 /**************************
1494 * CALCULATE INTERACTIONS *
1495 **************************/
1497 /* COULOMB ELECTROSTATICS */
1498 velec = _mm_mul_ps(qq01,rinv01);
1499 felec = _mm_mul_ps(velec,rinvsq01);
1503 fscal = _mm_andnot_ps(dummy_mask,fscal);
1505 /* Calculate temporary vectorial force */
1506 tx = _mm_mul_ps(fscal,dx01);
1507 ty = _mm_mul_ps(fscal,dy01);
1508 tz = _mm_mul_ps(fscal,dz01);
1510 /* Update vectorial force */
1511 fix0 = _mm_add_ps(fix0,tx);
1512 fiy0 = _mm_add_ps(fiy0,ty);
1513 fiz0 = _mm_add_ps(fiz0,tz);
1515 fjx1 = _mm_add_ps(fjx1,tx);
1516 fjy1 = _mm_add_ps(fjy1,ty);
1517 fjz1 = _mm_add_ps(fjz1,tz);
1519 /**************************
1520 * CALCULATE INTERACTIONS *
1521 **************************/
1523 /* COULOMB ELECTROSTATICS */
1524 velec = _mm_mul_ps(qq02,rinv02);
1525 felec = _mm_mul_ps(velec,rinvsq02);
1529 fscal = _mm_andnot_ps(dummy_mask,fscal);
1531 /* Calculate temporary vectorial force */
1532 tx = _mm_mul_ps(fscal,dx02);
1533 ty = _mm_mul_ps(fscal,dy02);
1534 tz = _mm_mul_ps(fscal,dz02);
1536 /* Update vectorial force */
1537 fix0 = _mm_add_ps(fix0,tx);
1538 fiy0 = _mm_add_ps(fiy0,ty);
1539 fiz0 = _mm_add_ps(fiz0,tz);
1541 fjx2 = _mm_add_ps(fjx2,tx);
1542 fjy2 = _mm_add_ps(fjy2,ty);
1543 fjz2 = _mm_add_ps(fjz2,tz);
1545 /**************************
1546 * CALCULATE INTERACTIONS *
1547 **************************/
1549 /* COULOMB ELECTROSTATICS */
1550 velec = _mm_mul_ps(qq10,rinv10);
1551 felec = _mm_mul_ps(velec,rinvsq10);
1555 fscal = _mm_andnot_ps(dummy_mask,fscal);
1557 /* Calculate temporary vectorial force */
1558 tx = _mm_mul_ps(fscal,dx10);
1559 ty = _mm_mul_ps(fscal,dy10);
1560 tz = _mm_mul_ps(fscal,dz10);
1562 /* Update vectorial force */
1563 fix1 = _mm_add_ps(fix1,tx);
1564 fiy1 = _mm_add_ps(fiy1,ty);
1565 fiz1 = _mm_add_ps(fiz1,tz);
1567 fjx0 = _mm_add_ps(fjx0,tx);
1568 fjy0 = _mm_add_ps(fjy0,ty);
1569 fjz0 = _mm_add_ps(fjz0,tz);
1571 /**************************
1572 * CALCULATE INTERACTIONS *
1573 **************************/
1575 /* COULOMB ELECTROSTATICS */
1576 velec = _mm_mul_ps(qq11,rinv11);
1577 felec = _mm_mul_ps(velec,rinvsq11);
1581 fscal = _mm_andnot_ps(dummy_mask,fscal);
1583 /* Calculate temporary vectorial force */
1584 tx = _mm_mul_ps(fscal,dx11);
1585 ty = _mm_mul_ps(fscal,dy11);
1586 tz = _mm_mul_ps(fscal,dz11);
1588 /* Update vectorial force */
1589 fix1 = _mm_add_ps(fix1,tx);
1590 fiy1 = _mm_add_ps(fiy1,ty);
1591 fiz1 = _mm_add_ps(fiz1,tz);
1593 fjx1 = _mm_add_ps(fjx1,tx);
1594 fjy1 = _mm_add_ps(fjy1,ty);
1595 fjz1 = _mm_add_ps(fjz1,tz);
1597 /**************************
1598 * CALCULATE INTERACTIONS *
1599 **************************/
1601 /* COULOMB ELECTROSTATICS */
1602 velec = _mm_mul_ps(qq12,rinv12);
1603 felec = _mm_mul_ps(velec,rinvsq12);
1607 fscal = _mm_andnot_ps(dummy_mask,fscal);
1609 /* Calculate temporary vectorial force */
1610 tx = _mm_mul_ps(fscal,dx12);
1611 ty = _mm_mul_ps(fscal,dy12);
1612 tz = _mm_mul_ps(fscal,dz12);
1614 /* Update vectorial force */
1615 fix1 = _mm_add_ps(fix1,tx);
1616 fiy1 = _mm_add_ps(fiy1,ty);
1617 fiz1 = _mm_add_ps(fiz1,tz);
1619 fjx2 = _mm_add_ps(fjx2,tx);
1620 fjy2 = _mm_add_ps(fjy2,ty);
1621 fjz2 = _mm_add_ps(fjz2,tz);
1623 /**************************
1624 * CALCULATE INTERACTIONS *
1625 **************************/
1627 /* COULOMB ELECTROSTATICS */
1628 velec = _mm_mul_ps(qq20,rinv20);
1629 felec = _mm_mul_ps(velec,rinvsq20);
1633 fscal = _mm_andnot_ps(dummy_mask,fscal);
1635 /* Calculate temporary vectorial force */
1636 tx = _mm_mul_ps(fscal,dx20);
1637 ty = _mm_mul_ps(fscal,dy20);
1638 tz = _mm_mul_ps(fscal,dz20);
1640 /* Update vectorial force */
1641 fix2 = _mm_add_ps(fix2,tx);
1642 fiy2 = _mm_add_ps(fiy2,ty);
1643 fiz2 = _mm_add_ps(fiz2,tz);
1645 fjx0 = _mm_add_ps(fjx0,tx);
1646 fjy0 = _mm_add_ps(fjy0,ty);
1647 fjz0 = _mm_add_ps(fjz0,tz);
1649 /**************************
1650 * CALCULATE INTERACTIONS *
1651 **************************/
1653 /* COULOMB ELECTROSTATICS */
1654 velec = _mm_mul_ps(qq21,rinv21);
1655 felec = _mm_mul_ps(velec,rinvsq21);
1659 fscal = _mm_andnot_ps(dummy_mask,fscal);
1661 /* Calculate temporary vectorial force */
1662 tx = _mm_mul_ps(fscal,dx21);
1663 ty = _mm_mul_ps(fscal,dy21);
1664 tz = _mm_mul_ps(fscal,dz21);
1666 /* Update vectorial force */
1667 fix2 = _mm_add_ps(fix2,tx);
1668 fiy2 = _mm_add_ps(fiy2,ty);
1669 fiz2 = _mm_add_ps(fiz2,tz);
1671 fjx1 = _mm_add_ps(fjx1,tx);
1672 fjy1 = _mm_add_ps(fjy1,ty);
1673 fjz1 = _mm_add_ps(fjz1,tz);
1675 /**************************
1676 * CALCULATE INTERACTIONS *
1677 **************************/
1679 /* COULOMB ELECTROSTATICS */
1680 velec = _mm_mul_ps(qq22,rinv22);
1681 felec = _mm_mul_ps(velec,rinvsq22);
1685 fscal = _mm_andnot_ps(dummy_mask,fscal);
1687 /* Calculate temporary vectorial force */
1688 tx = _mm_mul_ps(fscal,dx22);
1689 ty = _mm_mul_ps(fscal,dy22);
1690 tz = _mm_mul_ps(fscal,dz22);
1692 /* Update vectorial force */
1693 fix2 = _mm_add_ps(fix2,tx);
1694 fiy2 = _mm_add_ps(fiy2,ty);
1695 fiz2 = _mm_add_ps(fiz2,tz);
1697 fjx2 = _mm_add_ps(fjx2,tx);
1698 fjy2 = _mm_add_ps(fjy2,ty);
1699 fjz2 = _mm_add_ps(fjz2,tz);
1701 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1702 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1703 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1704 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1706 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1707 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1709 /* Inner loop uses 243 flops */
1712 /* End of innermost loop */
1714 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1715 f+i_coord_offset,fshift+i_shift_offset);
1717 /* Increment number of inner iterations */
1718 inneriter += j_index_end - j_index_start;
1720 /* Outer loop uses 18 flops */
1723 /* Increment number of outer iterations */
1726 /* Update outer/inner flops */
1728 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*243);