2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2012,2013,2014, 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 sparc64_hpc_ace_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "kernelutil_sparc64_hpc_ace_double.h"
50 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_VF_sparc64_hpc_ace_double
51 * Electrostatics interaction: ReactionField
52 * VdW interaction: CubicSplineTable
53 * Geometry: Water3-Particle
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_VF_sparc64_hpc_ace_double
58 (t_nblist * gmx_restrict nlist,
59 rvec * gmx_restrict xx,
60 rvec * gmx_restrict ff,
61 t_forcerec * gmx_restrict fr,
62 t_mdatoms * gmx_restrict mdatoms,
63 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
64 t_nrnb * gmx_restrict nrnb)
66 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
67 * just 0 for non-waters.
68 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
69 * jnr indices corresponding to data put in the four positions in the SIMD register.
71 int i_shift_offset,i_coord_offset,outeriter,inneriter;
72 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int j_coord_offsetA,j_coord_offsetB;
75 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
77 real *shiftvec,*fshift,*x,*f;
78 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
80 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
82 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
84 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
85 int vdwjidx0A,vdwjidx0B;
86 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
87 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
88 _fjsp_v2r8 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
89 _fjsp_v2r8 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
90 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
93 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
96 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
97 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
98 _fjsp_v2r8 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
101 _fjsp_v2r8 dummy_mask,cutoff_mask;
102 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
103 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
104 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
111 jindex = nlist->jindex;
113 shiftidx = nlist->shift;
115 shiftvec = fr->shift_vec[0];
116 fshift = fr->fshift[0];
117 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
118 charge = mdatoms->chargeA;
119 krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
120 krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
121 crf = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
122 nvdwtype = fr->ntype;
124 vdwtype = mdatoms->typeA;
126 vftab = kernel_data->table_vdw->data;
127 vftabscale = gmx_fjsp_set1_v2r8(kernel_data->table_vdw->scale);
129 /* Setup water-specific parameters */
130 inr = nlist->iinr[0];
131 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
132 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
133 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
134 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
136 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
137 rcutoff_scalar = fr->rcoulomb;
138 rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
139 rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
141 /* Avoid stupid compiler warnings */
149 /* Start outer loop over neighborlists */
150 for(iidx=0; iidx<nri; iidx++)
152 /* Load shift vector for this list */
153 i_shift_offset = DIM*shiftidx[iidx];
155 /* Load limits for loop over neighbors */
156 j_index_start = jindex[iidx];
157 j_index_end = jindex[iidx+1];
159 /* Get outer coordinate index */
161 i_coord_offset = DIM*inr;
163 /* Load i particle coords and add shift vector */
164 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
165 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
167 fix0 = _fjsp_setzero_v2r8();
168 fiy0 = _fjsp_setzero_v2r8();
169 fiz0 = _fjsp_setzero_v2r8();
170 fix1 = _fjsp_setzero_v2r8();
171 fiy1 = _fjsp_setzero_v2r8();
172 fiz1 = _fjsp_setzero_v2r8();
173 fix2 = _fjsp_setzero_v2r8();
174 fiy2 = _fjsp_setzero_v2r8();
175 fiz2 = _fjsp_setzero_v2r8();
177 /* Reset potential sums */
178 velecsum = _fjsp_setzero_v2r8();
179 vvdwsum = _fjsp_setzero_v2r8();
181 /* Start inner kernel loop */
182 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
185 /* Get j neighbor index, and coordinate index */
188 j_coord_offsetA = DIM*jnrA;
189 j_coord_offsetB = DIM*jnrB;
191 /* load j atom coordinates */
192 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
195 /* Calculate displacement vector */
196 dx00 = _fjsp_sub_v2r8(ix0,jx0);
197 dy00 = _fjsp_sub_v2r8(iy0,jy0);
198 dz00 = _fjsp_sub_v2r8(iz0,jz0);
199 dx10 = _fjsp_sub_v2r8(ix1,jx0);
200 dy10 = _fjsp_sub_v2r8(iy1,jy0);
201 dz10 = _fjsp_sub_v2r8(iz1,jz0);
202 dx20 = _fjsp_sub_v2r8(ix2,jx0);
203 dy20 = _fjsp_sub_v2r8(iy2,jy0);
204 dz20 = _fjsp_sub_v2r8(iz2,jz0);
206 /* Calculate squared distance and things based on it */
207 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
208 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
209 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
211 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
212 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
213 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
215 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
216 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
217 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
219 /* Load parameters for j particles */
220 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
221 vdwjidx0A = 2*vdwtype[jnrA+0];
222 vdwjidx0B = 2*vdwtype[jnrB+0];
224 fjx0 = _fjsp_setzero_v2r8();
225 fjy0 = _fjsp_setzero_v2r8();
226 fjz0 = _fjsp_setzero_v2r8();
228 /**************************
229 * CALCULATE INTERACTIONS *
230 **************************/
232 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
235 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
237 /* Compute parameters for interactions between i and j atoms */
238 qq00 = _fjsp_mul_v2r8(iq0,jq0);
239 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
240 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
242 /* Calculate table index by multiplying r with table scale and truncate to integer */
243 rt = _fjsp_mul_v2r8(r00,vftabscale);
244 itab_tmp = _fjsp_dtox_v2r8(rt);
245 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
246 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
247 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
252 /* REACTION-FIELD ELECTROSTATICS */
253 velec = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
254 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
256 /* CUBIC SPLINE TABLE DISPERSION */
257 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
258 F = _fjsp_load_v2r8( vftab + vfconv.i[1] );
259 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
260 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
261 H = _fjsp_load_v2r8( vftab + vfconv.i[1] + 2 );
262 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
263 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
264 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
265 vvdw6 = _fjsp_mul_v2r8(c6_00,VV);
266 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
267 fvdw6 = _fjsp_mul_v2r8(c6_00,FF);
269 /* CUBIC SPLINE TABLE REPULSION */
270 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
271 F = _fjsp_load_v2r8( vftab + vfconv.i[1] + 4 );
272 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
273 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
274 H = _fjsp_load_v2r8( vftab + vfconv.i[1] + 6 );
275 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
276 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
277 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
278 vvdw12 = _fjsp_mul_v2r8(c12_00,VV);
279 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
280 fvdw12 = _fjsp_mul_v2r8(c12_00,FF);
281 vvdw = _fjsp_add_v2r8(vvdw12,vvdw6);
282 fvdw = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
284 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
286 /* Update potential sum for this i atom from the interaction with this j atom. */
287 velec = _fjsp_and_v2r8(velec,cutoff_mask);
288 velecsum = _fjsp_add_v2r8(velecsum,velec);
289 vvdw = _fjsp_and_v2r8(vvdw,cutoff_mask);
290 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
292 fscal = _fjsp_add_v2r8(felec,fvdw);
294 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
296 /* Update vectorial force */
297 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
298 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
299 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
301 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
302 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
303 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
307 /**************************
308 * CALCULATE INTERACTIONS *
309 **************************/
311 if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
314 /* Compute parameters for interactions between i and j atoms */
315 qq10 = _fjsp_mul_v2r8(iq1,jq0);
317 /* REACTION-FIELD ELECTROSTATICS */
318 velec = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
319 felec = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
321 cutoff_mask = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
323 /* Update potential sum for this i atom from the interaction with this j atom. */
324 velec = _fjsp_and_v2r8(velec,cutoff_mask);
325 velecsum = _fjsp_add_v2r8(velecsum,velec);
329 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
331 /* Update vectorial force */
332 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
333 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
334 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
336 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
337 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
338 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
342 /**************************
343 * CALCULATE INTERACTIONS *
344 **************************/
346 if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
349 /* Compute parameters for interactions between i and j atoms */
350 qq20 = _fjsp_mul_v2r8(iq2,jq0);
352 /* REACTION-FIELD ELECTROSTATICS */
353 velec = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
354 felec = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
356 cutoff_mask = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
358 /* Update potential sum for this i atom from the interaction with this j atom. */
359 velec = _fjsp_and_v2r8(velec,cutoff_mask);
360 velecsum = _fjsp_add_v2r8(velecsum,velec);
364 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
366 /* Update vectorial force */
367 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
368 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
369 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
371 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
372 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
373 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
377 gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
379 /* Inner loop uses 156 flops */
386 j_coord_offsetA = DIM*jnrA;
388 /* load j atom coordinates */
389 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
392 /* Calculate displacement vector */
393 dx00 = _fjsp_sub_v2r8(ix0,jx0);
394 dy00 = _fjsp_sub_v2r8(iy0,jy0);
395 dz00 = _fjsp_sub_v2r8(iz0,jz0);
396 dx10 = _fjsp_sub_v2r8(ix1,jx0);
397 dy10 = _fjsp_sub_v2r8(iy1,jy0);
398 dz10 = _fjsp_sub_v2r8(iz1,jz0);
399 dx20 = _fjsp_sub_v2r8(ix2,jx0);
400 dy20 = _fjsp_sub_v2r8(iy2,jy0);
401 dz20 = _fjsp_sub_v2r8(iz2,jz0);
403 /* Calculate squared distance and things based on it */
404 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
405 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
406 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
408 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
409 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
410 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
412 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
413 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
414 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
416 /* Load parameters for j particles */
417 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
418 vdwjidx0A = 2*vdwtype[jnrA+0];
420 fjx0 = _fjsp_setzero_v2r8();
421 fjy0 = _fjsp_setzero_v2r8();
422 fjz0 = _fjsp_setzero_v2r8();
424 /**************************
425 * CALCULATE INTERACTIONS *
426 **************************/
428 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
431 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
433 /* Compute parameters for interactions between i and j atoms */
434 qq00 = _fjsp_mul_v2r8(iq0,jq0);
435 gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
437 /* Calculate table index by multiplying r with table scale and truncate to integer */
438 rt = _fjsp_mul_v2r8(r00,vftabscale);
439 itab_tmp = _fjsp_dtox_v2r8(rt);
440 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
441 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
442 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
447 /* REACTION-FIELD ELECTROSTATICS */
448 velec = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
449 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
451 /* CUBIC SPLINE TABLE DISPERSION */
452 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
453 F = _fjsp_setzero_v2r8();
454 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
455 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
456 H = _fjsp_setzero_v2r8();
457 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
458 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
459 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
460 vvdw6 = _fjsp_mul_v2r8(c6_00,VV);
461 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
462 fvdw6 = _fjsp_mul_v2r8(c6_00,FF);
464 /* CUBIC SPLINE TABLE REPULSION */
465 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
466 F = _fjsp_setzero_v2r8();
467 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
468 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
469 H = _fjsp_setzero_v2r8();
470 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
471 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
472 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
473 vvdw12 = _fjsp_mul_v2r8(c12_00,VV);
474 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
475 fvdw12 = _fjsp_mul_v2r8(c12_00,FF);
476 vvdw = _fjsp_add_v2r8(vvdw12,vvdw6);
477 fvdw = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
479 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
481 /* Update potential sum for this i atom from the interaction with this j atom. */
482 velec = _fjsp_and_v2r8(velec,cutoff_mask);
483 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
484 velecsum = _fjsp_add_v2r8(velecsum,velec);
485 vvdw = _fjsp_and_v2r8(vvdw,cutoff_mask);
486 vvdw = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
487 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
489 fscal = _fjsp_add_v2r8(felec,fvdw);
491 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
493 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
495 /* Update vectorial force */
496 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
497 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
498 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
500 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
501 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
502 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
506 /**************************
507 * CALCULATE INTERACTIONS *
508 **************************/
510 if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
513 /* Compute parameters for interactions between i and j atoms */
514 qq10 = _fjsp_mul_v2r8(iq1,jq0);
516 /* REACTION-FIELD ELECTROSTATICS */
517 velec = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
518 felec = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
520 cutoff_mask = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
522 /* Update potential sum for this i atom from the interaction with this j atom. */
523 velec = _fjsp_and_v2r8(velec,cutoff_mask);
524 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
525 velecsum = _fjsp_add_v2r8(velecsum,velec);
529 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
531 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
533 /* Update vectorial force */
534 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
535 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
536 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
538 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
539 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
540 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
544 /**************************
545 * CALCULATE INTERACTIONS *
546 **************************/
548 if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
551 /* Compute parameters for interactions between i and j atoms */
552 qq20 = _fjsp_mul_v2r8(iq2,jq0);
554 /* REACTION-FIELD ELECTROSTATICS */
555 velec = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
556 felec = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
558 cutoff_mask = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
560 /* Update potential sum for this i atom from the interaction with this j atom. */
561 velec = _fjsp_and_v2r8(velec,cutoff_mask);
562 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
563 velecsum = _fjsp_add_v2r8(velecsum,velec);
567 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
569 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
571 /* Update vectorial force */
572 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
573 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
574 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
576 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
577 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
578 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
582 gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
584 /* Inner loop uses 156 flops */
587 /* End of innermost loop */
589 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
590 f+i_coord_offset,fshift+i_shift_offset);
593 /* Update potential energies */
594 gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
595 gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
597 /* Increment number of inner iterations */
598 inneriter += j_index_end - j_index_start;
600 /* Outer loop uses 20 flops */
603 /* Increment number of outer iterations */
606 /* Update outer/inner flops */
608 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*156);
611 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_F_sparc64_hpc_ace_double
612 * Electrostatics interaction: ReactionField
613 * VdW interaction: CubicSplineTable
614 * Geometry: Water3-Particle
615 * Calculate force/pot: Force
618 nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_F_sparc64_hpc_ace_double
619 (t_nblist * gmx_restrict nlist,
620 rvec * gmx_restrict xx,
621 rvec * gmx_restrict ff,
622 t_forcerec * gmx_restrict fr,
623 t_mdatoms * gmx_restrict mdatoms,
624 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
625 t_nrnb * gmx_restrict nrnb)
627 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
628 * just 0 for non-waters.
629 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
630 * jnr indices corresponding to data put in the four positions in the SIMD register.
632 int i_shift_offset,i_coord_offset,outeriter,inneriter;
633 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
635 int j_coord_offsetA,j_coord_offsetB;
636 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
638 real *shiftvec,*fshift,*x,*f;
639 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
641 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
643 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
645 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
646 int vdwjidx0A,vdwjidx0B;
647 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
648 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
649 _fjsp_v2r8 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
650 _fjsp_v2r8 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
651 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
654 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
657 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
658 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
659 _fjsp_v2r8 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
662 _fjsp_v2r8 dummy_mask,cutoff_mask;
663 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
664 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
665 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
672 jindex = nlist->jindex;
674 shiftidx = nlist->shift;
676 shiftvec = fr->shift_vec[0];
677 fshift = fr->fshift[0];
678 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
679 charge = mdatoms->chargeA;
680 krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
681 krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
682 crf = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
683 nvdwtype = fr->ntype;
685 vdwtype = mdatoms->typeA;
687 vftab = kernel_data->table_vdw->data;
688 vftabscale = gmx_fjsp_set1_v2r8(kernel_data->table_vdw->scale);
690 /* Setup water-specific parameters */
691 inr = nlist->iinr[0];
692 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
693 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
694 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
695 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
697 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
698 rcutoff_scalar = fr->rcoulomb;
699 rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
700 rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
702 /* Avoid stupid compiler warnings */
710 /* Start outer loop over neighborlists */
711 for(iidx=0; iidx<nri; iidx++)
713 /* Load shift vector for this list */
714 i_shift_offset = DIM*shiftidx[iidx];
716 /* Load limits for loop over neighbors */
717 j_index_start = jindex[iidx];
718 j_index_end = jindex[iidx+1];
720 /* Get outer coordinate index */
722 i_coord_offset = DIM*inr;
724 /* Load i particle coords and add shift vector */
725 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
726 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
728 fix0 = _fjsp_setzero_v2r8();
729 fiy0 = _fjsp_setzero_v2r8();
730 fiz0 = _fjsp_setzero_v2r8();
731 fix1 = _fjsp_setzero_v2r8();
732 fiy1 = _fjsp_setzero_v2r8();
733 fiz1 = _fjsp_setzero_v2r8();
734 fix2 = _fjsp_setzero_v2r8();
735 fiy2 = _fjsp_setzero_v2r8();
736 fiz2 = _fjsp_setzero_v2r8();
738 /* Start inner kernel loop */
739 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
742 /* Get j neighbor index, and coordinate index */
745 j_coord_offsetA = DIM*jnrA;
746 j_coord_offsetB = DIM*jnrB;
748 /* load j atom coordinates */
749 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
752 /* Calculate displacement vector */
753 dx00 = _fjsp_sub_v2r8(ix0,jx0);
754 dy00 = _fjsp_sub_v2r8(iy0,jy0);
755 dz00 = _fjsp_sub_v2r8(iz0,jz0);
756 dx10 = _fjsp_sub_v2r8(ix1,jx0);
757 dy10 = _fjsp_sub_v2r8(iy1,jy0);
758 dz10 = _fjsp_sub_v2r8(iz1,jz0);
759 dx20 = _fjsp_sub_v2r8(ix2,jx0);
760 dy20 = _fjsp_sub_v2r8(iy2,jy0);
761 dz20 = _fjsp_sub_v2r8(iz2,jz0);
763 /* Calculate squared distance and things based on it */
764 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
765 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
766 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
768 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
769 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
770 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
772 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
773 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
774 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
776 /* Load parameters for j particles */
777 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
778 vdwjidx0A = 2*vdwtype[jnrA+0];
779 vdwjidx0B = 2*vdwtype[jnrB+0];
781 fjx0 = _fjsp_setzero_v2r8();
782 fjy0 = _fjsp_setzero_v2r8();
783 fjz0 = _fjsp_setzero_v2r8();
785 /**************************
786 * CALCULATE INTERACTIONS *
787 **************************/
789 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
792 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
794 /* Compute parameters for interactions between i and j atoms */
795 qq00 = _fjsp_mul_v2r8(iq0,jq0);
796 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
797 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
799 /* Calculate table index by multiplying r with table scale and truncate to integer */
800 rt = _fjsp_mul_v2r8(r00,vftabscale);
801 itab_tmp = _fjsp_dtox_v2r8(rt);
802 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
803 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
804 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
809 /* REACTION-FIELD ELECTROSTATICS */
810 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
812 /* CUBIC SPLINE TABLE DISPERSION */
813 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
814 F = _fjsp_load_v2r8( vftab + vfconv.i[1] );
815 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
816 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
817 H = _fjsp_load_v2r8( vftab + vfconv.i[1] + 2 );
818 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
819 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
820 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
821 fvdw6 = _fjsp_mul_v2r8(c6_00,FF);
823 /* CUBIC SPLINE TABLE REPULSION */
824 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
825 F = _fjsp_load_v2r8( vftab + vfconv.i[1] + 4 );
826 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
827 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
828 H = _fjsp_load_v2r8( vftab + vfconv.i[1] + 6 );
829 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
830 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
831 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
832 fvdw12 = _fjsp_mul_v2r8(c12_00,FF);
833 fvdw = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
835 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
837 fscal = _fjsp_add_v2r8(felec,fvdw);
839 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
841 /* Update vectorial force */
842 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
843 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
844 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
846 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
847 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
848 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
852 /**************************
853 * CALCULATE INTERACTIONS *
854 **************************/
856 if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
859 /* Compute parameters for interactions between i and j atoms */
860 qq10 = _fjsp_mul_v2r8(iq1,jq0);
862 /* REACTION-FIELD ELECTROSTATICS */
863 felec = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
865 cutoff_mask = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
869 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
871 /* Update vectorial force */
872 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
873 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
874 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
876 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
877 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
878 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
882 /**************************
883 * CALCULATE INTERACTIONS *
884 **************************/
886 if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
889 /* Compute parameters for interactions between i and j atoms */
890 qq20 = _fjsp_mul_v2r8(iq2,jq0);
892 /* REACTION-FIELD ELECTROSTATICS */
893 felec = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
895 cutoff_mask = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
899 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
901 /* Update vectorial force */
902 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
903 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
904 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
906 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
907 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
908 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
912 gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
914 /* Inner loop uses 129 flops */
921 j_coord_offsetA = DIM*jnrA;
923 /* load j atom coordinates */
924 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
927 /* Calculate displacement vector */
928 dx00 = _fjsp_sub_v2r8(ix0,jx0);
929 dy00 = _fjsp_sub_v2r8(iy0,jy0);
930 dz00 = _fjsp_sub_v2r8(iz0,jz0);
931 dx10 = _fjsp_sub_v2r8(ix1,jx0);
932 dy10 = _fjsp_sub_v2r8(iy1,jy0);
933 dz10 = _fjsp_sub_v2r8(iz1,jz0);
934 dx20 = _fjsp_sub_v2r8(ix2,jx0);
935 dy20 = _fjsp_sub_v2r8(iy2,jy0);
936 dz20 = _fjsp_sub_v2r8(iz2,jz0);
938 /* Calculate squared distance and things based on it */
939 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
940 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
941 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
943 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
944 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
945 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
947 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
948 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
949 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
951 /* Load parameters for j particles */
952 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
953 vdwjidx0A = 2*vdwtype[jnrA+0];
955 fjx0 = _fjsp_setzero_v2r8();
956 fjy0 = _fjsp_setzero_v2r8();
957 fjz0 = _fjsp_setzero_v2r8();
959 /**************************
960 * CALCULATE INTERACTIONS *
961 **************************/
963 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
966 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
968 /* Compute parameters for interactions between i and j atoms */
969 qq00 = _fjsp_mul_v2r8(iq0,jq0);
970 gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
972 /* Calculate table index by multiplying r with table scale and truncate to integer */
973 rt = _fjsp_mul_v2r8(r00,vftabscale);
974 itab_tmp = _fjsp_dtox_v2r8(rt);
975 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
976 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
977 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
982 /* REACTION-FIELD ELECTROSTATICS */
983 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
985 /* CUBIC SPLINE TABLE DISPERSION */
986 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
987 F = _fjsp_setzero_v2r8();
988 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
989 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
990 H = _fjsp_setzero_v2r8();
991 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
992 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
993 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
994 fvdw6 = _fjsp_mul_v2r8(c6_00,FF);
996 /* CUBIC SPLINE TABLE REPULSION */
997 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
998 F = _fjsp_setzero_v2r8();
999 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1000 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
1001 H = _fjsp_setzero_v2r8();
1002 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1003 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
1004 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
1005 fvdw12 = _fjsp_mul_v2r8(c12_00,FF);
1006 fvdw = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
1008 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
1010 fscal = _fjsp_add_v2r8(felec,fvdw);
1012 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1014 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1016 /* Update vectorial force */
1017 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
1018 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1019 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1021 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1022 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1023 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1027 /**************************
1028 * CALCULATE INTERACTIONS *
1029 **************************/
1031 if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
1034 /* Compute parameters for interactions between i and j atoms */
1035 qq10 = _fjsp_mul_v2r8(iq1,jq0);
1037 /* REACTION-FIELD ELECTROSTATICS */
1038 felec = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
1040 cutoff_mask = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
1044 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1046 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1048 /* Update vectorial force */
1049 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
1050 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1051 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1053 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1054 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1055 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1059 /**************************
1060 * CALCULATE INTERACTIONS *
1061 **************************/
1063 if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
1066 /* Compute parameters for interactions between i and j atoms */
1067 qq20 = _fjsp_mul_v2r8(iq2,jq0);
1069 /* REACTION-FIELD ELECTROSTATICS */
1070 felec = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
1072 cutoff_mask = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
1076 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1078 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1080 /* Update vectorial force */
1081 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
1082 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1083 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1085 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1086 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1087 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1091 gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1093 /* Inner loop uses 129 flops */
1096 /* End of innermost loop */
1098 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1099 f+i_coord_offset,fshift+i_shift_offset);
1101 /* Increment number of inner iterations */
1102 inneriter += j_index_end - j_index_start;
1104 /* Outer loop uses 18 flops */
1107 /* Increment number of outer iterations */
1110 /* Update outer/inner flops */
1112 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*129);