2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2012, by the GROMACS development team, led by
5 * David van der Spoel, Berk Hess, Erik Lindahl, and including many
6 * others, as listed in the AUTHORS file in the top-level source
7 * 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 sparc64_hpc_ace_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "kernelutil_sparc64_hpc_ace_double.h"
52 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_VF_sparc64_hpc_ace_double
53 * Electrostatics interaction: Coulomb
54 * VdW interaction: CubicSplineTable
55 * Geometry: Water3-Particle
56 * Calculate force/pot: PotentialAndForce
59 nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_VF_sparc64_hpc_ace_double
60 (t_nblist * gmx_restrict nlist,
61 rvec * gmx_restrict xx,
62 rvec * gmx_restrict ff,
63 t_forcerec * gmx_restrict fr,
64 t_mdatoms * gmx_restrict mdatoms,
65 nb_kernel_data_t * gmx_restrict kernel_data,
66 t_nrnb * gmx_restrict nrnb)
68 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
69 * just 0 for non-waters.
70 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
71 * jnr indices corresponding to data put in the four positions in the SIMD register.
73 int i_shift_offset,i_coord_offset,outeriter,inneriter;
74 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int j_coord_offsetA,j_coord_offsetB;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
79 real *shiftvec,*fshift,*x,*f;
80 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
82 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
84 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
86 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
87 int vdwjidx0A,vdwjidx0B;
88 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
89 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
90 _fjsp_v2r8 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
91 _fjsp_v2r8 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
92 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
95 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
98 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
99 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
100 _fjsp_v2r8 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
103 _fjsp_v2r8 dummy_mask,cutoff_mask;
104 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
105 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
106 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
113 jindex = nlist->jindex;
115 shiftidx = nlist->shift;
117 shiftvec = fr->shift_vec[0];
118 fshift = fr->fshift[0];
119 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
120 charge = mdatoms->chargeA;
121 nvdwtype = fr->ntype;
123 vdwtype = mdatoms->typeA;
125 vftab = kernel_data->table_vdw->data;
126 vftabscale = gmx_fjsp_set1_v2r8(kernel_data->table_vdw->scale);
128 /* Setup water-specific parameters */
129 inr = nlist->iinr[0];
130 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
131 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
132 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
133 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
135 /* Avoid stupid compiler warnings */
143 /* Start outer loop over neighborlists */
144 for(iidx=0; iidx<nri; iidx++)
146 /* Load shift vector for this list */
147 i_shift_offset = DIM*shiftidx[iidx];
149 /* Load limits for loop over neighbors */
150 j_index_start = jindex[iidx];
151 j_index_end = jindex[iidx+1];
153 /* Get outer coordinate index */
155 i_coord_offset = DIM*inr;
157 /* Load i particle coords and add shift vector */
158 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
159 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
161 fix0 = _fjsp_setzero_v2r8();
162 fiy0 = _fjsp_setzero_v2r8();
163 fiz0 = _fjsp_setzero_v2r8();
164 fix1 = _fjsp_setzero_v2r8();
165 fiy1 = _fjsp_setzero_v2r8();
166 fiz1 = _fjsp_setzero_v2r8();
167 fix2 = _fjsp_setzero_v2r8();
168 fiy2 = _fjsp_setzero_v2r8();
169 fiz2 = _fjsp_setzero_v2r8();
171 /* Reset potential sums */
172 velecsum = _fjsp_setzero_v2r8();
173 vvdwsum = _fjsp_setzero_v2r8();
175 /* Start inner kernel loop */
176 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
179 /* Get j neighbor index, and coordinate index */
182 j_coord_offsetA = DIM*jnrA;
183 j_coord_offsetB = DIM*jnrB;
185 /* load j atom coordinates */
186 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
189 /* Calculate displacement vector */
190 dx00 = _fjsp_sub_v2r8(ix0,jx0);
191 dy00 = _fjsp_sub_v2r8(iy0,jy0);
192 dz00 = _fjsp_sub_v2r8(iz0,jz0);
193 dx10 = _fjsp_sub_v2r8(ix1,jx0);
194 dy10 = _fjsp_sub_v2r8(iy1,jy0);
195 dz10 = _fjsp_sub_v2r8(iz1,jz0);
196 dx20 = _fjsp_sub_v2r8(ix2,jx0);
197 dy20 = _fjsp_sub_v2r8(iy2,jy0);
198 dz20 = _fjsp_sub_v2r8(iz2,jz0);
200 /* Calculate squared distance and things based on it */
201 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
202 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
203 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
205 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
206 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
207 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
209 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
210 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
211 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
213 /* Load parameters for j particles */
214 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
215 vdwjidx0A = 2*vdwtype[jnrA+0];
216 vdwjidx0B = 2*vdwtype[jnrB+0];
218 fjx0 = _fjsp_setzero_v2r8();
219 fjy0 = _fjsp_setzero_v2r8();
220 fjz0 = _fjsp_setzero_v2r8();
222 /**************************
223 * CALCULATE INTERACTIONS *
224 **************************/
226 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
228 /* Compute parameters for interactions between i and j atoms */
229 qq00 = _fjsp_mul_v2r8(iq0,jq0);
230 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
231 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
233 /* Calculate table index by multiplying r with table scale and truncate to integer */
234 rt = _fjsp_mul_v2r8(r00,vftabscale);
235 itab_tmp = _fjsp_dtox_v2r8(rt);
236 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
237 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
238 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
243 /* COULOMB ELECTROSTATICS */
244 velec = _fjsp_mul_v2r8(qq00,rinv00);
245 felec = _fjsp_mul_v2r8(velec,rinvsq00);
247 /* CUBIC SPLINE TABLE DISPERSION */
248 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
249 F = _fjsp_load_v2r8( vftab + vfconv.i[1] );
250 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
251 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
252 H = _fjsp_load_v2r8( vftab + vfconv.i[1] + 2 );
253 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
254 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
255 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
256 vvdw6 = _fjsp_mul_v2r8(c6_00,VV);
257 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
258 fvdw6 = _fjsp_mul_v2r8(c6_00,FF);
260 /* CUBIC SPLINE TABLE REPULSION */
261 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
262 F = _fjsp_load_v2r8( vftab + vfconv.i[1] + 4 );
263 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
264 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
265 H = _fjsp_load_v2r8( vftab + vfconv.i[1] + 6 );
266 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
267 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
268 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
269 vvdw12 = _fjsp_mul_v2r8(c12_00,VV);
270 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
271 fvdw12 = _fjsp_mul_v2r8(c12_00,FF);
272 vvdw = _fjsp_add_v2r8(vvdw12,vvdw6);
273 fvdw = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
275 /* Update potential sum for this i atom from the interaction with this j atom. */
276 velecsum = _fjsp_add_v2r8(velecsum,velec);
277 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
279 fscal = _fjsp_add_v2r8(felec,fvdw);
281 /* Update vectorial force */
282 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
283 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
284 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
286 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
287 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
288 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
290 /**************************
291 * CALCULATE INTERACTIONS *
292 **************************/
294 /* Compute parameters for interactions between i and j atoms */
295 qq10 = _fjsp_mul_v2r8(iq1,jq0);
297 /* COULOMB ELECTROSTATICS */
298 velec = _fjsp_mul_v2r8(qq10,rinv10);
299 felec = _fjsp_mul_v2r8(velec,rinvsq10);
301 /* Update potential sum for this i atom from the interaction with this j atom. */
302 velecsum = _fjsp_add_v2r8(velecsum,velec);
306 /* Update vectorial force */
307 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
308 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
309 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
311 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
312 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
313 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
315 /**************************
316 * CALCULATE INTERACTIONS *
317 **************************/
319 /* Compute parameters for interactions between i and j atoms */
320 qq20 = _fjsp_mul_v2r8(iq2,jq0);
322 /* COULOMB ELECTROSTATICS */
323 velec = _fjsp_mul_v2r8(qq20,rinv20);
324 felec = _fjsp_mul_v2r8(velec,rinvsq20);
326 /* Update potential sum for this i atom from the interaction with this j atom. */
327 velecsum = _fjsp_add_v2r8(velecsum,velec);
331 /* Update vectorial force */
332 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
333 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
334 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
336 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
337 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
338 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
340 gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
342 /* Inner loop uses 131 flops */
349 j_coord_offsetA = DIM*jnrA;
351 /* load j atom coordinates */
352 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
355 /* Calculate displacement vector */
356 dx00 = _fjsp_sub_v2r8(ix0,jx0);
357 dy00 = _fjsp_sub_v2r8(iy0,jy0);
358 dz00 = _fjsp_sub_v2r8(iz0,jz0);
359 dx10 = _fjsp_sub_v2r8(ix1,jx0);
360 dy10 = _fjsp_sub_v2r8(iy1,jy0);
361 dz10 = _fjsp_sub_v2r8(iz1,jz0);
362 dx20 = _fjsp_sub_v2r8(ix2,jx0);
363 dy20 = _fjsp_sub_v2r8(iy2,jy0);
364 dz20 = _fjsp_sub_v2r8(iz2,jz0);
366 /* Calculate squared distance and things based on it */
367 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
368 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
369 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
371 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
372 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
373 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
375 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
376 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
377 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
379 /* Load parameters for j particles */
380 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
381 vdwjidx0A = 2*vdwtype[jnrA+0];
383 fjx0 = _fjsp_setzero_v2r8();
384 fjy0 = _fjsp_setzero_v2r8();
385 fjz0 = _fjsp_setzero_v2r8();
387 /**************************
388 * CALCULATE INTERACTIONS *
389 **************************/
391 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
393 /* Compute parameters for interactions between i and j atoms */
394 qq00 = _fjsp_mul_v2r8(iq0,jq0);
395 gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
397 /* Calculate table index by multiplying r with table scale and truncate to integer */
398 rt = _fjsp_mul_v2r8(r00,vftabscale);
399 itab_tmp = _fjsp_dtox_v2r8(rt);
400 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
401 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
402 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
407 /* COULOMB ELECTROSTATICS */
408 velec = _fjsp_mul_v2r8(qq00,rinv00);
409 felec = _fjsp_mul_v2r8(velec,rinvsq00);
411 /* CUBIC SPLINE TABLE DISPERSION */
412 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
413 F = _fjsp_setzero_v2r8();
414 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
415 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
416 H = _fjsp_setzero_v2r8();
417 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
418 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
419 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
420 vvdw6 = _fjsp_mul_v2r8(c6_00,VV);
421 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
422 fvdw6 = _fjsp_mul_v2r8(c6_00,FF);
424 /* CUBIC SPLINE TABLE REPULSION */
425 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
426 F = _fjsp_setzero_v2r8();
427 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
428 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
429 H = _fjsp_setzero_v2r8();
430 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
431 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
432 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
433 vvdw12 = _fjsp_mul_v2r8(c12_00,VV);
434 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
435 fvdw12 = _fjsp_mul_v2r8(c12_00,FF);
436 vvdw = _fjsp_add_v2r8(vvdw12,vvdw6);
437 fvdw = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
439 /* Update potential sum for this i atom from the interaction with this j atom. */
440 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
441 velecsum = _fjsp_add_v2r8(velecsum,velec);
442 vvdw = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
443 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
445 fscal = _fjsp_add_v2r8(felec,fvdw);
447 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
449 /* Update vectorial force */
450 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
451 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
452 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
454 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
455 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
456 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
458 /**************************
459 * CALCULATE INTERACTIONS *
460 **************************/
462 /* Compute parameters for interactions between i and j atoms */
463 qq10 = _fjsp_mul_v2r8(iq1,jq0);
465 /* COULOMB ELECTROSTATICS */
466 velec = _fjsp_mul_v2r8(qq10,rinv10);
467 felec = _fjsp_mul_v2r8(velec,rinvsq10);
469 /* Update potential sum for this i atom from the interaction with this j atom. */
470 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
471 velecsum = _fjsp_add_v2r8(velecsum,velec);
475 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
477 /* Update vectorial force */
478 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
479 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
480 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
482 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
483 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
484 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
486 /**************************
487 * CALCULATE INTERACTIONS *
488 **************************/
490 /* Compute parameters for interactions between i and j atoms */
491 qq20 = _fjsp_mul_v2r8(iq2,jq0);
493 /* COULOMB ELECTROSTATICS */
494 velec = _fjsp_mul_v2r8(qq20,rinv20);
495 felec = _fjsp_mul_v2r8(velec,rinvsq20);
497 /* Update potential sum for this i atom from the interaction with this j atom. */
498 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
499 velecsum = _fjsp_add_v2r8(velecsum,velec);
503 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
505 /* Update vectorial force */
506 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
507 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
508 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
510 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
511 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
512 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
514 gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
516 /* Inner loop uses 131 flops */
519 /* End of innermost loop */
521 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
522 f+i_coord_offset,fshift+i_shift_offset);
525 /* Update potential energies */
526 gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
527 gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
529 /* Increment number of inner iterations */
530 inneriter += j_index_end - j_index_start;
532 /* Outer loop uses 20 flops */
535 /* Increment number of outer iterations */
538 /* Update outer/inner flops */
540 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*131);
543 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_F_sparc64_hpc_ace_double
544 * Electrostatics interaction: Coulomb
545 * VdW interaction: CubicSplineTable
546 * Geometry: Water3-Particle
547 * Calculate force/pot: Force
550 nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_F_sparc64_hpc_ace_double
551 (t_nblist * gmx_restrict nlist,
552 rvec * gmx_restrict xx,
553 rvec * gmx_restrict ff,
554 t_forcerec * gmx_restrict fr,
555 t_mdatoms * gmx_restrict mdatoms,
556 nb_kernel_data_t * gmx_restrict kernel_data,
557 t_nrnb * gmx_restrict nrnb)
559 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
560 * just 0 for non-waters.
561 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
562 * jnr indices corresponding to data put in the four positions in the SIMD register.
564 int i_shift_offset,i_coord_offset,outeriter,inneriter;
565 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
567 int j_coord_offsetA,j_coord_offsetB;
568 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
570 real *shiftvec,*fshift,*x,*f;
571 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
573 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
575 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
577 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
578 int vdwjidx0A,vdwjidx0B;
579 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
580 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
581 _fjsp_v2r8 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
582 _fjsp_v2r8 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
583 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
586 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
589 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
590 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
591 _fjsp_v2r8 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
594 _fjsp_v2r8 dummy_mask,cutoff_mask;
595 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
596 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
597 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
604 jindex = nlist->jindex;
606 shiftidx = nlist->shift;
608 shiftvec = fr->shift_vec[0];
609 fshift = fr->fshift[0];
610 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
611 charge = mdatoms->chargeA;
612 nvdwtype = fr->ntype;
614 vdwtype = mdatoms->typeA;
616 vftab = kernel_data->table_vdw->data;
617 vftabscale = gmx_fjsp_set1_v2r8(kernel_data->table_vdw->scale);
619 /* Setup water-specific parameters */
620 inr = nlist->iinr[0];
621 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
622 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
623 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
624 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
626 /* Avoid stupid compiler warnings */
634 /* Start outer loop over neighborlists */
635 for(iidx=0; iidx<nri; iidx++)
637 /* Load shift vector for this list */
638 i_shift_offset = DIM*shiftidx[iidx];
640 /* Load limits for loop over neighbors */
641 j_index_start = jindex[iidx];
642 j_index_end = jindex[iidx+1];
644 /* Get outer coordinate index */
646 i_coord_offset = DIM*inr;
648 /* Load i particle coords and add shift vector */
649 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
650 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
652 fix0 = _fjsp_setzero_v2r8();
653 fiy0 = _fjsp_setzero_v2r8();
654 fiz0 = _fjsp_setzero_v2r8();
655 fix1 = _fjsp_setzero_v2r8();
656 fiy1 = _fjsp_setzero_v2r8();
657 fiz1 = _fjsp_setzero_v2r8();
658 fix2 = _fjsp_setzero_v2r8();
659 fiy2 = _fjsp_setzero_v2r8();
660 fiz2 = _fjsp_setzero_v2r8();
662 /* Start inner kernel loop */
663 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
666 /* Get j neighbor index, and coordinate index */
669 j_coord_offsetA = DIM*jnrA;
670 j_coord_offsetB = DIM*jnrB;
672 /* load j atom coordinates */
673 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
676 /* Calculate displacement vector */
677 dx00 = _fjsp_sub_v2r8(ix0,jx0);
678 dy00 = _fjsp_sub_v2r8(iy0,jy0);
679 dz00 = _fjsp_sub_v2r8(iz0,jz0);
680 dx10 = _fjsp_sub_v2r8(ix1,jx0);
681 dy10 = _fjsp_sub_v2r8(iy1,jy0);
682 dz10 = _fjsp_sub_v2r8(iz1,jz0);
683 dx20 = _fjsp_sub_v2r8(ix2,jx0);
684 dy20 = _fjsp_sub_v2r8(iy2,jy0);
685 dz20 = _fjsp_sub_v2r8(iz2,jz0);
687 /* Calculate squared distance and things based on it */
688 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
689 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
690 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
692 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
693 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
694 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
696 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
697 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
698 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
700 /* Load parameters for j particles */
701 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
702 vdwjidx0A = 2*vdwtype[jnrA+0];
703 vdwjidx0B = 2*vdwtype[jnrB+0];
705 fjx0 = _fjsp_setzero_v2r8();
706 fjy0 = _fjsp_setzero_v2r8();
707 fjz0 = _fjsp_setzero_v2r8();
709 /**************************
710 * CALCULATE INTERACTIONS *
711 **************************/
713 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
715 /* Compute parameters for interactions between i and j atoms */
716 qq00 = _fjsp_mul_v2r8(iq0,jq0);
717 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
718 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
720 /* Calculate table index by multiplying r with table scale and truncate to integer */
721 rt = _fjsp_mul_v2r8(r00,vftabscale);
722 itab_tmp = _fjsp_dtox_v2r8(rt);
723 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
724 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
725 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
730 /* COULOMB ELECTROSTATICS */
731 velec = _fjsp_mul_v2r8(qq00,rinv00);
732 felec = _fjsp_mul_v2r8(velec,rinvsq00);
734 /* CUBIC SPLINE TABLE DISPERSION */
735 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
736 F = _fjsp_load_v2r8( vftab + vfconv.i[1] );
737 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
738 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
739 H = _fjsp_load_v2r8( vftab + vfconv.i[1] + 2 );
740 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
741 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
742 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
743 fvdw6 = _fjsp_mul_v2r8(c6_00,FF);
745 /* CUBIC SPLINE TABLE REPULSION */
746 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
747 F = _fjsp_load_v2r8( vftab + vfconv.i[1] + 4 );
748 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
749 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
750 H = _fjsp_load_v2r8( vftab + vfconv.i[1] + 6 );
751 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
752 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
753 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
754 fvdw12 = _fjsp_mul_v2r8(c12_00,FF);
755 fvdw = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
757 fscal = _fjsp_add_v2r8(felec,fvdw);
759 /* Update vectorial force */
760 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
761 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
762 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
764 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
765 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
766 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
768 /**************************
769 * CALCULATE INTERACTIONS *
770 **************************/
772 /* Compute parameters for interactions between i and j atoms */
773 qq10 = _fjsp_mul_v2r8(iq1,jq0);
775 /* COULOMB ELECTROSTATICS */
776 velec = _fjsp_mul_v2r8(qq10,rinv10);
777 felec = _fjsp_mul_v2r8(velec,rinvsq10);
781 /* Update vectorial force */
782 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
783 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
784 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
786 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
787 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
788 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
790 /**************************
791 * CALCULATE INTERACTIONS *
792 **************************/
794 /* Compute parameters for interactions between i and j atoms */
795 qq20 = _fjsp_mul_v2r8(iq2,jq0);
797 /* COULOMB ELECTROSTATICS */
798 velec = _fjsp_mul_v2r8(qq20,rinv20);
799 felec = _fjsp_mul_v2r8(velec,rinvsq20);
803 /* Update vectorial force */
804 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
805 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
806 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
808 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
809 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
810 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
812 gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
814 /* Inner loop uses 120 flops */
821 j_coord_offsetA = DIM*jnrA;
823 /* load j atom coordinates */
824 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
827 /* Calculate displacement vector */
828 dx00 = _fjsp_sub_v2r8(ix0,jx0);
829 dy00 = _fjsp_sub_v2r8(iy0,jy0);
830 dz00 = _fjsp_sub_v2r8(iz0,jz0);
831 dx10 = _fjsp_sub_v2r8(ix1,jx0);
832 dy10 = _fjsp_sub_v2r8(iy1,jy0);
833 dz10 = _fjsp_sub_v2r8(iz1,jz0);
834 dx20 = _fjsp_sub_v2r8(ix2,jx0);
835 dy20 = _fjsp_sub_v2r8(iy2,jy0);
836 dz20 = _fjsp_sub_v2r8(iz2,jz0);
838 /* Calculate squared distance and things based on it */
839 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
840 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
841 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
843 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
844 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
845 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
847 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
848 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
849 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
851 /* Load parameters for j particles */
852 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
853 vdwjidx0A = 2*vdwtype[jnrA+0];
855 fjx0 = _fjsp_setzero_v2r8();
856 fjy0 = _fjsp_setzero_v2r8();
857 fjz0 = _fjsp_setzero_v2r8();
859 /**************************
860 * CALCULATE INTERACTIONS *
861 **************************/
863 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
865 /* Compute parameters for interactions between i and j atoms */
866 qq00 = _fjsp_mul_v2r8(iq0,jq0);
867 gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
869 /* Calculate table index by multiplying r with table scale and truncate to integer */
870 rt = _fjsp_mul_v2r8(r00,vftabscale);
871 itab_tmp = _fjsp_dtox_v2r8(rt);
872 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
873 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
874 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
879 /* COULOMB ELECTROSTATICS */
880 velec = _fjsp_mul_v2r8(qq00,rinv00);
881 felec = _fjsp_mul_v2r8(velec,rinvsq00);
883 /* CUBIC SPLINE TABLE DISPERSION */
884 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
885 F = _fjsp_setzero_v2r8();
886 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
887 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
888 H = _fjsp_setzero_v2r8();
889 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
890 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
891 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
892 fvdw6 = _fjsp_mul_v2r8(c6_00,FF);
894 /* CUBIC SPLINE TABLE REPULSION */
895 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
896 F = _fjsp_setzero_v2r8();
897 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
898 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
899 H = _fjsp_setzero_v2r8();
900 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
901 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
902 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
903 fvdw12 = _fjsp_mul_v2r8(c12_00,FF);
904 fvdw = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
906 fscal = _fjsp_add_v2r8(felec,fvdw);
908 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
910 /* Update vectorial force */
911 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
912 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
913 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
915 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
916 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
917 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
919 /**************************
920 * CALCULATE INTERACTIONS *
921 **************************/
923 /* Compute parameters for interactions between i and j atoms */
924 qq10 = _fjsp_mul_v2r8(iq1,jq0);
926 /* COULOMB ELECTROSTATICS */
927 velec = _fjsp_mul_v2r8(qq10,rinv10);
928 felec = _fjsp_mul_v2r8(velec,rinvsq10);
932 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
934 /* Update vectorial force */
935 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
936 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
937 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
939 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
940 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
941 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
943 /**************************
944 * CALCULATE INTERACTIONS *
945 **************************/
947 /* Compute parameters for interactions between i and j atoms */
948 qq20 = _fjsp_mul_v2r8(iq2,jq0);
950 /* COULOMB ELECTROSTATICS */
951 velec = _fjsp_mul_v2r8(qq20,rinv20);
952 felec = _fjsp_mul_v2r8(velec,rinvsq20);
956 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
958 /* Update vectorial force */
959 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
960 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
961 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
963 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
964 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
965 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
967 gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
969 /* Inner loop uses 120 flops */
972 /* End of innermost loop */
974 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
975 f+i_coord_offset,fshift+i_shift_offset);
977 /* Increment number of inner iterations */
978 inneriter += j_index_end - j_index_start;
980 /* Outer loop uses 18 flops */
983 /* Increment number of outer iterations */
986 /* Update outer/inner flops */
988 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*120);