2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2012,2013, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
36 * Note: this file was generated by the GROMACS sse2_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gromacs/simd/math_x86_sse2_double.h"
50 #include "kernelutil_x86_sse2_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwNone_GeomW4P1_VF_sse2_double
54 * Electrostatics interaction: CubicSplineTable
55 * VdW interaction: None
56 * Geometry: Water4-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCSTab_VdwNone_GeomW4P1_VF_sse2_double
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
77 int j_coord_offsetA,j_coord_offsetB;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
83 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
85 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
87 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
88 int vdwjidx0A,vdwjidx0B;
89 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
90 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
91 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
92 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
93 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
96 __m128i ifour = _mm_set1_epi32(4);
97 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
99 __m128d dummy_mask,cutoff_mask;
100 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
101 __m128d one = _mm_set1_pd(1.0);
102 __m128d two = _mm_set1_pd(2.0);
108 jindex = nlist->jindex;
110 shiftidx = nlist->shift;
112 shiftvec = fr->shift_vec[0];
113 fshift = fr->fshift[0];
114 facel = _mm_set1_pd(fr->epsfac);
115 charge = mdatoms->chargeA;
117 vftab = kernel_data->table_elec->data;
118 vftabscale = _mm_set1_pd(kernel_data->table_elec->scale);
120 /* Setup water-specific parameters */
121 inr = nlist->iinr[0];
122 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
123 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
124 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
126 /* Avoid stupid compiler warnings */
134 /* Start outer loop over neighborlists */
135 for(iidx=0; iidx<nri; iidx++)
137 /* Load shift vector for this list */
138 i_shift_offset = DIM*shiftidx[iidx];
140 /* Load limits for loop over neighbors */
141 j_index_start = jindex[iidx];
142 j_index_end = jindex[iidx+1];
144 /* Get outer coordinate index */
146 i_coord_offset = DIM*inr;
148 /* Load i particle coords and add shift vector */
149 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
150 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
152 fix1 = _mm_setzero_pd();
153 fiy1 = _mm_setzero_pd();
154 fiz1 = _mm_setzero_pd();
155 fix2 = _mm_setzero_pd();
156 fiy2 = _mm_setzero_pd();
157 fiz2 = _mm_setzero_pd();
158 fix3 = _mm_setzero_pd();
159 fiy3 = _mm_setzero_pd();
160 fiz3 = _mm_setzero_pd();
162 /* Reset potential sums */
163 velecsum = _mm_setzero_pd();
165 /* Start inner kernel loop */
166 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
169 /* Get j neighbor index, and coordinate index */
172 j_coord_offsetA = DIM*jnrA;
173 j_coord_offsetB = DIM*jnrB;
175 /* load j atom coordinates */
176 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
179 /* Calculate displacement vector */
180 dx10 = _mm_sub_pd(ix1,jx0);
181 dy10 = _mm_sub_pd(iy1,jy0);
182 dz10 = _mm_sub_pd(iz1,jz0);
183 dx20 = _mm_sub_pd(ix2,jx0);
184 dy20 = _mm_sub_pd(iy2,jy0);
185 dz20 = _mm_sub_pd(iz2,jz0);
186 dx30 = _mm_sub_pd(ix3,jx0);
187 dy30 = _mm_sub_pd(iy3,jy0);
188 dz30 = _mm_sub_pd(iz3,jz0);
190 /* Calculate squared distance and things based on it */
191 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
192 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
193 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
195 rinv10 = gmx_mm_invsqrt_pd(rsq10);
196 rinv20 = gmx_mm_invsqrt_pd(rsq20);
197 rinv30 = gmx_mm_invsqrt_pd(rsq30);
199 /* Load parameters for j particles */
200 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
202 fjx0 = _mm_setzero_pd();
203 fjy0 = _mm_setzero_pd();
204 fjz0 = _mm_setzero_pd();
206 /**************************
207 * CALCULATE INTERACTIONS *
208 **************************/
210 r10 = _mm_mul_pd(rsq10,rinv10);
212 /* Compute parameters for interactions between i and j atoms */
213 qq10 = _mm_mul_pd(iq1,jq0);
215 /* Calculate table index by multiplying r with table scale and truncate to integer */
216 rt = _mm_mul_pd(r10,vftabscale);
217 vfitab = _mm_cvttpd_epi32(rt);
218 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
219 vfitab = _mm_slli_epi32(vfitab,2);
221 /* CUBIC SPLINE TABLE ELECTROSTATICS */
222 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
223 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
224 GMX_MM_TRANSPOSE2_PD(Y,F);
225 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
226 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
227 GMX_MM_TRANSPOSE2_PD(G,H);
228 Heps = _mm_mul_pd(vfeps,H);
229 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
230 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
231 velec = _mm_mul_pd(qq10,VV);
232 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
233 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
235 /* Update potential sum for this i atom from the interaction with this j atom. */
236 velecsum = _mm_add_pd(velecsum,velec);
240 /* Calculate temporary vectorial force */
241 tx = _mm_mul_pd(fscal,dx10);
242 ty = _mm_mul_pd(fscal,dy10);
243 tz = _mm_mul_pd(fscal,dz10);
245 /* Update vectorial force */
246 fix1 = _mm_add_pd(fix1,tx);
247 fiy1 = _mm_add_pd(fiy1,ty);
248 fiz1 = _mm_add_pd(fiz1,tz);
250 fjx0 = _mm_add_pd(fjx0,tx);
251 fjy0 = _mm_add_pd(fjy0,ty);
252 fjz0 = _mm_add_pd(fjz0,tz);
254 /**************************
255 * CALCULATE INTERACTIONS *
256 **************************/
258 r20 = _mm_mul_pd(rsq20,rinv20);
260 /* Compute parameters for interactions between i and j atoms */
261 qq20 = _mm_mul_pd(iq2,jq0);
263 /* Calculate table index by multiplying r with table scale and truncate to integer */
264 rt = _mm_mul_pd(r20,vftabscale);
265 vfitab = _mm_cvttpd_epi32(rt);
266 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
267 vfitab = _mm_slli_epi32(vfitab,2);
269 /* CUBIC SPLINE TABLE ELECTROSTATICS */
270 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
271 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
272 GMX_MM_TRANSPOSE2_PD(Y,F);
273 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
274 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
275 GMX_MM_TRANSPOSE2_PD(G,H);
276 Heps = _mm_mul_pd(vfeps,H);
277 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
278 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
279 velec = _mm_mul_pd(qq20,VV);
280 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
281 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
283 /* Update potential sum for this i atom from the interaction with this j atom. */
284 velecsum = _mm_add_pd(velecsum,velec);
288 /* Calculate temporary vectorial force */
289 tx = _mm_mul_pd(fscal,dx20);
290 ty = _mm_mul_pd(fscal,dy20);
291 tz = _mm_mul_pd(fscal,dz20);
293 /* Update vectorial force */
294 fix2 = _mm_add_pd(fix2,tx);
295 fiy2 = _mm_add_pd(fiy2,ty);
296 fiz2 = _mm_add_pd(fiz2,tz);
298 fjx0 = _mm_add_pd(fjx0,tx);
299 fjy0 = _mm_add_pd(fjy0,ty);
300 fjz0 = _mm_add_pd(fjz0,tz);
302 /**************************
303 * CALCULATE INTERACTIONS *
304 **************************/
306 r30 = _mm_mul_pd(rsq30,rinv30);
308 /* Compute parameters for interactions between i and j atoms */
309 qq30 = _mm_mul_pd(iq3,jq0);
311 /* Calculate table index by multiplying r with table scale and truncate to integer */
312 rt = _mm_mul_pd(r30,vftabscale);
313 vfitab = _mm_cvttpd_epi32(rt);
314 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
315 vfitab = _mm_slli_epi32(vfitab,2);
317 /* CUBIC SPLINE TABLE ELECTROSTATICS */
318 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
319 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
320 GMX_MM_TRANSPOSE2_PD(Y,F);
321 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
322 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
323 GMX_MM_TRANSPOSE2_PD(G,H);
324 Heps = _mm_mul_pd(vfeps,H);
325 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
326 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
327 velec = _mm_mul_pd(qq30,VV);
328 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
329 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq30,FF),_mm_mul_pd(vftabscale,rinv30)));
331 /* Update potential sum for this i atom from the interaction with this j atom. */
332 velecsum = _mm_add_pd(velecsum,velec);
336 /* Calculate temporary vectorial force */
337 tx = _mm_mul_pd(fscal,dx30);
338 ty = _mm_mul_pd(fscal,dy30);
339 tz = _mm_mul_pd(fscal,dz30);
341 /* Update vectorial force */
342 fix3 = _mm_add_pd(fix3,tx);
343 fiy3 = _mm_add_pd(fiy3,ty);
344 fiz3 = _mm_add_pd(fiz3,tz);
346 fjx0 = _mm_add_pd(fjx0,tx);
347 fjy0 = _mm_add_pd(fjy0,ty);
348 fjz0 = _mm_add_pd(fjz0,tz);
350 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
352 /* Inner loop uses 132 flops */
359 j_coord_offsetA = DIM*jnrA;
361 /* load j atom coordinates */
362 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
365 /* Calculate displacement vector */
366 dx10 = _mm_sub_pd(ix1,jx0);
367 dy10 = _mm_sub_pd(iy1,jy0);
368 dz10 = _mm_sub_pd(iz1,jz0);
369 dx20 = _mm_sub_pd(ix2,jx0);
370 dy20 = _mm_sub_pd(iy2,jy0);
371 dz20 = _mm_sub_pd(iz2,jz0);
372 dx30 = _mm_sub_pd(ix3,jx0);
373 dy30 = _mm_sub_pd(iy3,jy0);
374 dz30 = _mm_sub_pd(iz3,jz0);
376 /* Calculate squared distance and things based on it */
377 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
378 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
379 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
381 rinv10 = gmx_mm_invsqrt_pd(rsq10);
382 rinv20 = gmx_mm_invsqrt_pd(rsq20);
383 rinv30 = gmx_mm_invsqrt_pd(rsq30);
385 /* Load parameters for j particles */
386 jq0 = _mm_load_sd(charge+jnrA+0);
388 fjx0 = _mm_setzero_pd();
389 fjy0 = _mm_setzero_pd();
390 fjz0 = _mm_setzero_pd();
392 /**************************
393 * CALCULATE INTERACTIONS *
394 **************************/
396 r10 = _mm_mul_pd(rsq10,rinv10);
398 /* Compute parameters for interactions between i and j atoms */
399 qq10 = _mm_mul_pd(iq1,jq0);
401 /* Calculate table index by multiplying r with table scale and truncate to integer */
402 rt = _mm_mul_pd(r10,vftabscale);
403 vfitab = _mm_cvttpd_epi32(rt);
404 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
405 vfitab = _mm_slli_epi32(vfitab,2);
407 /* CUBIC SPLINE TABLE ELECTROSTATICS */
408 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
409 F = _mm_setzero_pd();
410 GMX_MM_TRANSPOSE2_PD(Y,F);
411 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
412 H = _mm_setzero_pd();
413 GMX_MM_TRANSPOSE2_PD(G,H);
414 Heps = _mm_mul_pd(vfeps,H);
415 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
416 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
417 velec = _mm_mul_pd(qq10,VV);
418 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
419 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
421 /* Update potential sum for this i atom from the interaction with this j atom. */
422 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
423 velecsum = _mm_add_pd(velecsum,velec);
427 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
429 /* Calculate temporary vectorial force */
430 tx = _mm_mul_pd(fscal,dx10);
431 ty = _mm_mul_pd(fscal,dy10);
432 tz = _mm_mul_pd(fscal,dz10);
434 /* Update vectorial force */
435 fix1 = _mm_add_pd(fix1,tx);
436 fiy1 = _mm_add_pd(fiy1,ty);
437 fiz1 = _mm_add_pd(fiz1,tz);
439 fjx0 = _mm_add_pd(fjx0,tx);
440 fjy0 = _mm_add_pd(fjy0,ty);
441 fjz0 = _mm_add_pd(fjz0,tz);
443 /**************************
444 * CALCULATE INTERACTIONS *
445 **************************/
447 r20 = _mm_mul_pd(rsq20,rinv20);
449 /* Compute parameters for interactions between i and j atoms */
450 qq20 = _mm_mul_pd(iq2,jq0);
452 /* Calculate table index by multiplying r with table scale and truncate to integer */
453 rt = _mm_mul_pd(r20,vftabscale);
454 vfitab = _mm_cvttpd_epi32(rt);
455 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
456 vfitab = _mm_slli_epi32(vfitab,2);
458 /* CUBIC SPLINE TABLE ELECTROSTATICS */
459 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
460 F = _mm_setzero_pd();
461 GMX_MM_TRANSPOSE2_PD(Y,F);
462 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
463 H = _mm_setzero_pd();
464 GMX_MM_TRANSPOSE2_PD(G,H);
465 Heps = _mm_mul_pd(vfeps,H);
466 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
467 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
468 velec = _mm_mul_pd(qq20,VV);
469 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
470 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
472 /* Update potential sum for this i atom from the interaction with this j atom. */
473 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
474 velecsum = _mm_add_pd(velecsum,velec);
478 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
480 /* Calculate temporary vectorial force */
481 tx = _mm_mul_pd(fscal,dx20);
482 ty = _mm_mul_pd(fscal,dy20);
483 tz = _mm_mul_pd(fscal,dz20);
485 /* Update vectorial force */
486 fix2 = _mm_add_pd(fix2,tx);
487 fiy2 = _mm_add_pd(fiy2,ty);
488 fiz2 = _mm_add_pd(fiz2,tz);
490 fjx0 = _mm_add_pd(fjx0,tx);
491 fjy0 = _mm_add_pd(fjy0,ty);
492 fjz0 = _mm_add_pd(fjz0,tz);
494 /**************************
495 * CALCULATE INTERACTIONS *
496 **************************/
498 r30 = _mm_mul_pd(rsq30,rinv30);
500 /* Compute parameters for interactions between i and j atoms */
501 qq30 = _mm_mul_pd(iq3,jq0);
503 /* Calculate table index by multiplying r with table scale and truncate to integer */
504 rt = _mm_mul_pd(r30,vftabscale);
505 vfitab = _mm_cvttpd_epi32(rt);
506 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
507 vfitab = _mm_slli_epi32(vfitab,2);
509 /* CUBIC SPLINE TABLE ELECTROSTATICS */
510 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
511 F = _mm_setzero_pd();
512 GMX_MM_TRANSPOSE2_PD(Y,F);
513 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
514 H = _mm_setzero_pd();
515 GMX_MM_TRANSPOSE2_PD(G,H);
516 Heps = _mm_mul_pd(vfeps,H);
517 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
518 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
519 velec = _mm_mul_pd(qq30,VV);
520 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
521 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq30,FF),_mm_mul_pd(vftabscale,rinv30)));
523 /* Update potential sum for this i atom from the interaction with this j atom. */
524 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
525 velecsum = _mm_add_pd(velecsum,velec);
529 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
531 /* Calculate temporary vectorial force */
532 tx = _mm_mul_pd(fscal,dx30);
533 ty = _mm_mul_pd(fscal,dy30);
534 tz = _mm_mul_pd(fscal,dz30);
536 /* Update vectorial force */
537 fix3 = _mm_add_pd(fix3,tx);
538 fiy3 = _mm_add_pd(fiy3,ty);
539 fiz3 = _mm_add_pd(fiz3,tz);
541 fjx0 = _mm_add_pd(fjx0,tx);
542 fjy0 = _mm_add_pd(fjy0,ty);
543 fjz0 = _mm_add_pd(fjz0,tz);
545 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
547 /* Inner loop uses 132 flops */
550 /* End of innermost loop */
552 gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
553 f+i_coord_offset+DIM,fshift+i_shift_offset);
556 /* Update potential energies */
557 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
559 /* Increment number of inner iterations */
560 inneriter += j_index_end - j_index_start;
562 /* Outer loop uses 19 flops */
565 /* Increment number of outer iterations */
568 /* Update outer/inner flops */
570 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_VF,outeriter*19 + inneriter*132);
573 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwNone_GeomW4P1_F_sse2_double
574 * Electrostatics interaction: CubicSplineTable
575 * VdW interaction: None
576 * Geometry: Water4-Particle
577 * Calculate force/pot: Force
580 nb_kernel_ElecCSTab_VdwNone_GeomW4P1_F_sse2_double
581 (t_nblist * gmx_restrict nlist,
582 rvec * gmx_restrict xx,
583 rvec * gmx_restrict ff,
584 t_forcerec * gmx_restrict fr,
585 t_mdatoms * gmx_restrict mdatoms,
586 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
587 t_nrnb * gmx_restrict nrnb)
589 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
590 * just 0 for non-waters.
591 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
592 * jnr indices corresponding to data put in the four positions in the SIMD register.
594 int i_shift_offset,i_coord_offset,outeriter,inneriter;
595 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
597 int j_coord_offsetA,j_coord_offsetB;
598 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
600 real *shiftvec,*fshift,*x,*f;
601 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
603 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
605 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
607 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
608 int vdwjidx0A,vdwjidx0B;
609 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
610 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
611 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
612 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
613 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
616 __m128i ifour = _mm_set1_epi32(4);
617 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
619 __m128d dummy_mask,cutoff_mask;
620 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
621 __m128d one = _mm_set1_pd(1.0);
622 __m128d two = _mm_set1_pd(2.0);
628 jindex = nlist->jindex;
630 shiftidx = nlist->shift;
632 shiftvec = fr->shift_vec[0];
633 fshift = fr->fshift[0];
634 facel = _mm_set1_pd(fr->epsfac);
635 charge = mdatoms->chargeA;
637 vftab = kernel_data->table_elec->data;
638 vftabscale = _mm_set1_pd(kernel_data->table_elec->scale);
640 /* Setup water-specific parameters */
641 inr = nlist->iinr[0];
642 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
643 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
644 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
646 /* Avoid stupid compiler warnings */
654 /* Start outer loop over neighborlists */
655 for(iidx=0; iidx<nri; iidx++)
657 /* Load shift vector for this list */
658 i_shift_offset = DIM*shiftidx[iidx];
660 /* Load limits for loop over neighbors */
661 j_index_start = jindex[iidx];
662 j_index_end = jindex[iidx+1];
664 /* Get outer coordinate index */
666 i_coord_offset = DIM*inr;
668 /* Load i particle coords and add shift vector */
669 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
670 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
672 fix1 = _mm_setzero_pd();
673 fiy1 = _mm_setzero_pd();
674 fiz1 = _mm_setzero_pd();
675 fix2 = _mm_setzero_pd();
676 fiy2 = _mm_setzero_pd();
677 fiz2 = _mm_setzero_pd();
678 fix3 = _mm_setzero_pd();
679 fiy3 = _mm_setzero_pd();
680 fiz3 = _mm_setzero_pd();
682 /* Start inner kernel loop */
683 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
686 /* Get j neighbor index, and coordinate index */
689 j_coord_offsetA = DIM*jnrA;
690 j_coord_offsetB = DIM*jnrB;
692 /* load j atom coordinates */
693 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
696 /* Calculate displacement vector */
697 dx10 = _mm_sub_pd(ix1,jx0);
698 dy10 = _mm_sub_pd(iy1,jy0);
699 dz10 = _mm_sub_pd(iz1,jz0);
700 dx20 = _mm_sub_pd(ix2,jx0);
701 dy20 = _mm_sub_pd(iy2,jy0);
702 dz20 = _mm_sub_pd(iz2,jz0);
703 dx30 = _mm_sub_pd(ix3,jx0);
704 dy30 = _mm_sub_pd(iy3,jy0);
705 dz30 = _mm_sub_pd(iz3,jz0);
707 /* Calculate squared distance and things based on it */
708 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
709 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
710 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
712 rinv10 = gmx_mm_invsqrt_pd(rsq10);
713 rinv20 = gmx_mm_invsqrt_pd(rsq20);
714 rinv30 = gmx_mm_invsqrt_pd(rsq30);
716 /* Load parameters for j particles */
717 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
719 fjx0 = _mm_setzero_pd();
720 fjy0 = _mm_setzero_pd();
721 fjz0 = _mm_setzero_pd();
723 /**************************
724 * CALCULATE INTERACTIONS *
725 **************************/
727 r10 = _mm_mul_pd(rsq10,rinv10);
729 /* Compute parameters for interactions between i and j atoms */
730 qq10 = _mm_mul_pd(iq1,jq0);
732 /* Calculate table index by multiplying r with table scale and truncate to integer */
733 rt = _mm_mul_pd(r10,vftabscale);
734 vfitab = _mm_cvttpd_epi32(rt);
735 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
736 vfitab = _mm_slli_epi32(vfitab,2);
738 /* CUBIC SPLINE TABLE ELECTROSTATICS */
739 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
740 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
741 GMX_MM_TRANSPOSE2_PD(Y,F);
742 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
743 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
744 GMX_MM_TRANSPOSE2_PD(G,H);
745 Heps = _mm_mul_pd(vfeps,H);
746 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
747 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
748 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
752 /* Calculate temporary vectorial force */
753 tx = _mm_mul_pd(fscal,dx10);
754 ty = _mm_mul_pd(fscal,dy10);
755 tz = _mm_mul_pd(fscal,dz10);
757 /* Update vectorial force */
758 fix1 = _mm_add_pd(fix1,tx);
759 fiy1 = _mm_add_pd(fiy1,ty);
760 fiz1 = _mm_add_pd(fiz1,tz);
762 fjx0 = _mm_add_pd(fjx0,tx);
763 fjy0 = _mm_add_pd(fjy0,ty);
764 fjz0 = _mm_add_pd(fjz0,tz);
766 /**************************
767 * CALCULATE INTERACTIONS *
768 **************************/
770 r20 = _mm_mul_pd(rsq20,rinv20);
772 /* Compute parameters for interactions between i and j atoms */
773 qq20 = _mm_mul_pd(iq2,jq0);
775 /* Calculate table index by multiplying r with table scale and truncate to integer */
776 rt = _mm_mul_pd(r20,vftabscale);
777 vfitab = _mm_cvttpd_epi32(rt);
778 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
779 vfitab = _mm_slli_epi32(vfitab,2);
781 /* CUBIC SPLINE TABLE ELECTROSTATICS */
782 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
783 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
784 GMX_MM_TRANSPOSE2_PD(Y,F);
785 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
786 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
787 GMX_MM_TRANSPOSE2_PD(G,H);
788 Heps = _mm_mul_pd(vfeps,H);
789 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
790 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
791 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
795 /* Calculate temporary vectorial force */
796 tx = _mm_mul_pd(fscal,dx20);
797 ty = _mm_mul_pd(fscal,dy20);
798 tz = _mm_mul_pd(fscal,dz20);
800 /* Update vectorial force */
801 fix2 = _mm_add_pd(fix2,tx);
802 fiy2 = _mm_add_pd(fiy2,ty);
803 fiz2 = _mm_add_pd(fiz2,tz);
805 fjx0 = _mm_add_pd(fjx0,tx);
806 fjy0 = _mm_add_pd(fjy0,ty);
807 fjz0 = _mm_add_pd(fjz0,tz);
809 /**************************
810 * CALCULATE INTERACTIONS *
811 **************************/
813 r30 = _mm_mul_pd(rsq30,rinv30);
815 /* Compute parameters for interactions between i and j atoms */
816 qq30 = _mm_mul_pd(iq3,jq0);
818 /* Calculate table index by multiplying r with table scale and truncate to integer */
819 rt = _mm_mul_pd(r30,vftabscale);
820 vfitab = _mm_cvttpd_epi32(rt);
821 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
822 vfitab = _mm_slli_epi32(vfitab,2);
824 /* CUBIC SPLINE TABLE ELECTROSTATICS */
825 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
826 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
827 GMX_MM_TRANSPOSE2_PD(Y,F);
828 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
829 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
830 GMX_MM_TRANSPOSE2_PD(G,H);
831 Heps = _mm_mul_pd(vfeps,H);
832 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
833 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
834 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq30,FF),_mm_mul_pd(vftabscale,rinv30)));
838 /* Calculate temporary vectorial force */
839 tx = _mm_mul_pd(fscal,dx30);
840 ty = _mm_mul_pd(fscal,dy30);
841 tz = _mm_mul_pd(fscal,dz30);
843 /* Update vectorial force */
844 fix3 = _mm_add_pd(fix3,tx);
845 fiy3 = _mm_add_pd(fiy3,ty);
846 fiz3 = _mm_add_pd(fiz3,tz);
848 fjx0 = _mm_add_pd(fjx0,tx);
849 fjy0 = _mm_add_pd(fjy0,ty);
850 fjz0 = _mm_add_pd(fjz0,tz);
852 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
854 /* Inner loop uses 120 flops */
861 j_coord_offsetA = DIM*jnrA;
863 /* load j atom coordinates */
864 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
867 /* Calculate displacement vector */
868 dx10 = _mm_sub_pd(ix1,jx0);
869 dy10 = _mm_sub_pd(iy1,jy0);
870 dz10 = _mm_sub_pd(iz1,jz0);
871 dx20 = _mm_sub_pd(ix2,jx0);
872 dy20 = _mm_sub_pd(iy2,jy0);
873 dz20 = _mm_sub_pd(iz2,jz0);
874 dx30 = _mm_sub_pd(ix3,jx0);
875 dy30 = _mm_sub_pd(iy3,jy0);
876 dz30 = _mm_sub_pd(iz3,jz0);
878 /* Calculate squared distance and things based on it */
879 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
880 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
881 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
883 rinv10 = gmx_mm_invsqrt_pd(rsq10);
884 rinv20 = gmx_mm_invsqrt_pd(rsq20);
885 rinv30 = gmx_mm_invsqrt_pd(rsq30);
887 /* Load parameters for j particles */
888 jq0 = _mm_load_sd(charge+jnrA+0);
890 fjx0 = _mm_setzero_pd();
891 fjy0 = _mm_setzero_pd();
892 fjz0 = _mm_setzero_pd();
894 /**************************
895 * CALCULATE INTERACTIONS *
896 **************************/
898 r10 = _mm_mul_pd(rsq10,rinv10);
900 /* Compute parameters for interactions between i and j atoms */
901 qq10 = _mm_mul_pd(iq1,jq0);
903 /* Calculate table index by multiplying r with table scale and truncate to integer */
904 rt = _mm_mul_pd(r10,vftabscale);
905 vfitab = _mm_cvttpd_epi32(rt);
906 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
907 vfitab = _mm_slli_epi32(vfitab,2);
909 /* CUBIC SPLINE TABLE ELECTROSTATICS */
910 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
911 F = _mm_setzero_pd();
912 GMX_MM_TRANSPOSE2_PD(Y,F);
913 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
914 H = _mm_setzero_pd();
915 GMX_MM_TRANSPOSE2_PD(G,H);
916 Heps = _mm_mul_pd(vfeps,H);
917 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
918 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
919 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
923 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
925 /* Calculate temporary vectorial force */
926 tx = _mm_mul_pd(fscal,dx10);
927 ty = _mm_mul_pd(fscal,dy10);
928 tz = _mm_mul_pd(fscal,dz10);
930 /* Update vectorial force */
931 fix1 = _mm_add_pd(fix1,tx);
932 fiy1 = _mm_add_pd(fiy1,ty);
933 fiz1 = _mm_add_pd(fiz1,tz);
935 fjx0 = _mm_add_pd(fjx0,tx);
936 fjy0 = _mm_add_pd(fjy0,ty);
937 fjz0 = _mm_add_pd(fjz0,tz);
939 /**************************
940 * CALCULATE INTERACTIONS *
941 **************************/
943 r20 = _mm_mul_pd(rsq20,rinv20);
945 /* Compute parameters for interactions between i and j atoms */
946 qq20 = _mm_mul_pd(iq2,jq0);
948 /* Calculate table index by multiplying r with table scale and truncate to integer */
949 rt = _mm_mul_pd(r20,vftabscale);
950 vfitab = _mm_cvttpd_epi32(rt);
951 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
952 vfitab = _mm_slli_epi32(vfitab,2);
954 /* CUBIC SPLINE TABLE ELECTROSTATICS */
955 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
956 F = _mm_setzero_pd();
957 GMX_MM_TRANSPOSE2_PD(Y,F);
958 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
959 H = _mm_setzero_pd();
960 GMX_MM_TRANSPOSE2_PD(G,H);
961 Heps = _mm_mul_pd(vfeps,H);
962 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
963 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
964 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
968 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
970 /* Calculate temporary vectorial force */
971 tx = _mm_mul_pd(fscal,dx20);
972 ty = _mm_mul_pd(fscal,dy20);
973 tz = _mm_mul_pd(fscal,dz20);
975 /* Update vectorial force */
976 fix2 = _mm_add_pd(fix2,tx);
977 fiy2 = _mm_add_pd(fiy2,ty);
978 fiz2 = _mm_add_pd(fiz2,tz);
980 fjx0 = _mm_add_pd(fjx0,tx);
981 fjy0 = _mm_add_pd(fjy0,ty);
982 fjz0 = _mm_add_pd(fjz0,tz);
984 /**************************
985 * CALCULATE INTERACTIONS *
986 **************************/
988 r30 = _mm_mul_pd(rsq30,rinv30);
990 /* Compute parameters for interactions between i and j atoms */
991 qq30 = _mm_mul_pd(iq3,jq0);
993 /* Calculate table index by multiplying r with table scale and truncate to integer */
994 rt = _mm_mul_pd(r30,vftabscale);
995 vfitab = _mm_cvttpd_epi32(rt);
996 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
997 vfitab = _mm_slli_epi32(vfitab,2);
999 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1000 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1001 F = _mm_setzero_pd();
1002 GMX_MM_TRANSPOSE2_PD(Y,F);
1003 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1004 H = _mm_setzero_pd();
1005 GMX_MM_TRANSPOSE2_PD(G,H);
1006 Heps = _mm_mul_pd(vfeps,H);
1007 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1008 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1009 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq30,FF),_mm_mul_pd(vftabscale,rinv30)));
1013 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1015 /* Calculate temporary vectorial force */
1016 tx = _mm_mul_pd(fscal,dx30);
1017 ty = _mm_mul_pd(fscal,dy30);
1018 tz = _mm_mul_pd(fscal,dz30);
1020 /* Update vectorial force */
1021 fix3 = _mm_add_pd(fix3,tx);
1022 fiy3 = _mm_add_pd(fiy3,ty);
1023 fiz3 = _mm_add_pd(fiz3,tz);
1025 fjx0 = _mm_add_pd(fjx0,tx);
1026 fjy0 = _mm_add_pd(fjy0,ty);
1027 fjz0 = _mm_add_pd(fjz0,tz);
1029 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1031 /* Inner loop uses 120 flops */
1034 /* End of innermost loop */
1036 gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1037 f+i_coord_offset+DIM,fshift+i_shift_offset);
1039 /* Increment number of inner iterations */
1040 inneriter += j_index_end - j_index_start;
1042 /* Outer loop uses 18 flops */
1045 /* Increment number of outer iterations */
1048 /* Update outer/inner flops */
1050 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_F,outeriter*18 + inneriter*120);