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Remove nb-parameters from t_forcerec
[gromacs.git] / src / gromacs / gmxlib / nonbonded / nb_kernel_sparc64_hpc_ace_double / nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_sparc64_hpc_ace_double.c
blob2fba5896e54676b5f3061ec166741f6eeb77bd5a
1 /*
2 * This file is part of the GROMACS molecular simulation package.
3 *
4 * Copyright (c) 2012,2013,2014,2015,2017, 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.
8 *
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.
13 *
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.
18 *
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.
23 *
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.
31 *
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.
34 */
35 /*
36 * Note: this file was generated by the GROMACS sparc64_hpc_ace_double kernel generator.
37 */
38 #include "gmxpre.h"
39
40 #include "config.h"
41
42 #include <math.h>
43
44 #include "../nb_kernel.h"
45 #include "gromacs/gmxlib/nrnb.h"
46
47 #include "kernelutil_sparc64_hpc_ace_double.h"
48
49 /*
50 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_VF_sparc64_hpc_ace_double
51 * Electrostatics interaction: CubicSplineTable
52 * VdW interaction: CubicSplineTable
53 * Geometry: Water4-Particle
54 * Calculate force/pot: PotentialAndForce
55 */
56 void
57 nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_VF_sparc64_hpc_ace_double
58 (t_nblist * gmx_restrict nlist,
59 rvec * gmx_restrict xx,
60 rvec * gmx_restrict ff,
61 struct 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)
65 {
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.
70 */
71 int i_shift_offset,i_coord_offset,outeriter,inneriter;
72 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
73 int jnrA,jnrB;
74 int j_coord_offsetA,j_coord_offsetB;
75 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
76 real rcutoff_scalar;
77 real *shiftvec,*fshift,*x,*f;
78 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
79 int vdwioffset0;
80 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
81 int vdwioffset1;
82 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
83 int vdwioffset2;
84 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
85 int vdwioffset3;
86 _fjsp_v2r8 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
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 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
93 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
94 real *charge;
95 int nvdwtype;
96 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
97 int *vdwtype;
98 real *vdwparam;
99 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
100 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
101 _fjsp_v2r8 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
102 real *vftab;
103 _fjsp_v2r8 itab_tmp;
104 _fjsp_v2r8 dummy_mask,cutoff_mask;
105 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
106 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
107 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
108
109 x = xx[0];
110 f = ff[0];
111
112 nri = nlist->nri;
113 iinr = nlist->iinr;
114 jindex = nlist->jindex;
115 jjnr = nlist->jjnr;
116 shiftidx = nlist->shift;
117 gid = nlist->gid;
118 shiftvec = fr->shift_vec[0];
119 fshift = fr->fshift[0];
120 facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
121 charge = mdatoms->chargeA;
122 nvdwtype = fr->ntype;
123 vdwparam = fr->nbfp;
124 vdwtype = mdatoms->typeA;
125
126 vftab = kernel_data->table_elec_vdw->data;
127 vftabscale = gmx_fjsp_set1_v2r8(kernel_data->table_elec_vdw->scale);
128
129 /* Setup water-specific parameters */
130 inr = nlist->iinr[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 iq3 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
134 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
135
136 /* Avoid stupid compiler warnings */
137 jnrA = jnrB = 0;
138 j_coord_offsetA = 0;
139 j_coord_offsetB = 0;
140
141 outeriter = 0;
142 inneriter = 0;
143
144 /* Start outer loop over neighborlists */
145 for(iidx=0; iidx<nri; iidx++)
146 {
147 /* Load shift vector for this list */
148 i_shift_offset = DIM*shiftidx[iidx];
149
150 /* Load limits for loop over neighbors */
151 j_index_start = jindex[iidx];
152 j_index_end = jindex[iidx+1];
153
154 /* Get outer coordinate index */
155 inr = iinr[iidx];
156 i_coord_offset = DIM*inr;
157
158 /* Load i particle coords and add shift vector */
159 gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
160 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
161
162 fix0 = _fjsp_setzero_v2r8();
163 fiy0 = _fjsp_setzero_v2r8();
164 fiz0 = _fjsp_setzero_v2r8();
165 fix1 = _fjsp_setzero_v2r8();
166 fiy1 = _fjsp_setzero_v2r8();
167 fiz1 = _fjsp_setzero_v2r8();
168 fix2 = _fjsp_setzero_v2r8();
169 fiy2 = _fjsp_setzero_v2r8();
170 fiz2 = _fjsp_setzero_v2r8();
171 fix3 = _fjsp_setzero_v2r8();
172 fiy3 = _fjsp_setzero_v2r8();
173 fiz3 = _fjsp_setzero_v2r8();
174
175 /* Reset potential sums */
176 velecsum = _fjsp_setzero_v2r8();
177 vvdwsum = _fjsp_setzero_v2r8();
178
179 /* Start inner kernel loop */
180 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
181 {
182
183 /* Get j neighbor index, and coordinate index */
184 jnrA = jjnr[jidx];
185 jnrB = jjnr[jidx+1];
186 j_coord_offsetA = DIM*jnrA;
187 j_coord_offsetB = DIM*jnrB;
188
189 /* load j atom coordinates */
190 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
191 &jx0,&jy0,&jz0);
192
193 /* Calculate displacement vector */
194 dx00 = _fjsp_sub_v2r8(ix0,jx0);
195 dy00 = _fjsp_sub_v2r8(iy0,jy0);
196 dz00 = _fjsp_sub_v2r8(iz0,jz0);
197 dx10 = _fjsp_sub_v2r8(ix1,jx0);
198 dy10 = _fjsp_sub_v2r8(iy1,jy0);
199 dz10 = _fjsp_sub_v2r8(iz1,jz0);
200 dx20 = _fjsp_sub_v2r8(ix2,jx0);
201 dy20 = _fjsp_sub_v2r8(iy2,jy0);
202 dz20 = _fjsp_sub_v2r8(iz2,jz0);
203 dx30 = _fjsp_sub_v2r8(ix3,jx0);
204 dy30 = _fjsp_sub_v2r8(iy3,jy0);
205 dz30 = _fjsp_sub_v2r8(iz3,jz0);
206
207 /* Calculate squared distance and things based on it */
208 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
209 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
210 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
211 rsq30 = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
212
213 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
214 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
215 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
216 rinv30 = gmx_fjsp_invsqrt_v2r8(rsq30);
217
218 /* Load parameters for j particles */
219 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
220 vdwjidx0A = 2*vdwtype[jnrA+0];
221 vdwjidx0B = 2*vdwtype[jnrB+0];
222
223 fjx0 = _fjsp_setzero_v2r8();
224 fjy0 = _fjsp_setzero_v2r8();
225 fjz0 = _fjsp_setzero_v2r8();
226
227 /**************************
228 * CALCULATE INTERACTIONS *
229 **************************/
230
231 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
232
233 /* Compute parameters for interactions between i and j atoms */
234 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
235 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
236
237 /* Calculate table index by multiplying r with table scale and truncate to integer */
238 rt = _fjsp_mul_v2r8(r00,vftabscale);
239 itab_tmp = _fjsp_dtox_v2r8(rt);
240 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
241 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
242 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
243
244 vfconv.i[0] *= 12;
245 vfconv.i[1] *= 12;
246
247 /* CUBIC SPLINE TABLE DISPERSION */
248 vfconv.i[0] += 4;
249 vfconv.i[1] += 4;
250 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
251 F = _fjsp_load_v2r8( vftab + vfconv.i[1] );
252 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
253 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
254 H = _fjsp_load_v2r8( vftab + vfconv.i[1] + 2 );
255 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
256 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
257 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
258 vvdw6 = _fjsp_mul_v2r8(c6_00,VV);
259 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
260 fvdw6 = _fjsp_mul_v2r8(c6_00,FF);
261
262 /* CUBIC SPLINE TABLE REPULSION */
263 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
264 F = _fjsp_load_v2r8( vftab + vfconv.i[1] + 4 );
265 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
266 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
267 H = _fjsp_load_v2r8( vftab + vfconv.i[1] + 6 );
268 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
269 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
270 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
271 vvdw12 = _fjsp_mul_v2r8(c12_00,VV);
272 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
273 fvdw12 = _fjsp_mul_v2r8(c12_00,FF);
274 vvdw = _fjsp_add_v2r8(vvdw12,vvdw6);
275 fvdw = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
276
277 /* Update potential sum for this i atom from the interaction with this j atom. */
278 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
279
280 fscal = fvdw;
281
282 /* Update vectorial force */
283 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
284 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
285 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
286
287 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
288 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
289 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
290
291 /**************************
292 * CALCULATE INTERACTIONS *
293 **************************/
294
295 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
296
297 /* Compute parameters for interactions between i and j atoms */
298 qq10 = _fjsp_mul_v2r8(iq1,jq0);
299
300 /* Calculate table index by multiplying r with table scale and truncate to integer */
301 rt = _fjsp_mul_v2r8(r10,vftabscale);
302 itab_tmp = _fjsp_dtox_v2r8(rt);
303 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
304 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
305 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
306
307 vfconv.i[0] *= 12;
308 vfconv.i[1] *= 12;
309
310 /* CUBIC SPLINE TABLE ELECTROSTATICS */
311 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
312 F = _fjsp_load_v2r8( vftab + vfconv.i[1] );
313 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
314 G = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
315 H = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
316 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
317 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
318 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
319 velec = _fjsp_mul_v2r8(qq10,VV);
320 FF = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
321 felec = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,FF),_fjsp_mul_v2r8(vftabscale,rinv10)));
322
323 /* Update potential sum for this i atom from the interaction with this j atom. */
324 velecsum = _fjsp_add_v2r8(velecsum,velec);
325
326 fscal = felec;
327
328 /* Update vectorial force */
329 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
330 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
331 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
332
333 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
334 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
335 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
336
337 /**************************
338 * CALCULATE INTERACTIONS *
339 **************************/
340
341 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
342
343 /* Compute parameters for interactions between i and j atoms */
344 qq20 = _fjsp_mul_v2r8(iq2,jq0);
345
346 /* Calculate table index by multiplying r with table scale and truncate to integer */
347 rt = _fjsp_mul_v2r8(r20,vftabscale);
348 itab_tmp = _fjsp_dtox_v2r8(rt);
349 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
350 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
351 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
352
353 vfconv.i[0] *= 12;
354 vfconv.i[1] *= 12;
355
356 /* CUBIC SPLINE TABLE ELECTROSTATICS */
357 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
358 F = _fjsp_load_v2r8( vftab + vfconv.i[1] );
359 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
360 G = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
361 H = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
362 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
363 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
364 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
365 velec = _fjsp_mul_v2r8(qq20,VV);
366 FF = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
367 felec = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,FF),_fjsp_mul_v2r8(vftabscale,rinv20)));
368
369 /* Update potential sum for this i atom from the interaction with this j atom. */
370 velecsum = _fjsp_add_v2r8(velecsum,velec);
371
372 fscal = felec;
373
374 /* Update vectorial force */
375 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
376 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
377 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
378
379 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
380 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
381 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
382
383 /**************************
384 * CALCULATE INTERACTIONS *
385 **************************/
386
387 r30 = _fjsp_mul_v2r8(rsq30,rinv30);
388
389 /* Compute parameters for interactions between i and j atoms */
390 qq30 = _fjsp_mul_v2r8(iq3,jq0);
391
392 /* Calculate table index by multiplying r with table scale and truncate to integer */
393 rt = _fjsp_mul_v2r8(r30,vftabscale);
394 itab_tmp = _fjsp_dtox_v2r8(rt);
395 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
396 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
397 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
398
399 vfconv.i[0] *= 12;
400 vfconv.i[1] *= 12;
401
402 /* CUBIC SPLINE TABLE ELECTROSTATICS */
403 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
404 F = _fjsp_load_v2r8( vftab + vfconv.i[1] );
405 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
406 G = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
407 H = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
408 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
409 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
410 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
411 velec = _fjsp_mul_v2r8(qq30,VV);
412 FF = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
413 felec = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,FF),_fjsp_mul_v2r8(vftabscale,rinv30)));
414
415 /* Update potential sum for this i atom from the interaction with this j atom. */
416 velecsum = _fjsp_add_v2r8(velecsum,velec);
417
418 fscal = felec;
419
420 /* Update vectorial force */
421 fix3 = _fjsp_madd_v2r8(dx30,fscal,fix3);
422 fiy3 = _fjsp_madd_v2r8(dy30,fscal,fiy3);
423 fiz3 = _fjsp_madd_v2r8(dz30,fscal,fiz3);
424
425 fjx0 = _fjsp_madd_v2r8(dx30,fscal,fjx0);
426 fjy0 = _fjsp_madd_v2r8(dy30,fscal,fjy0);
427 fjz0 = _fjsp_madd_v2r8(dz30,fscal,fjz0);
428
429 gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
430
431 /* Inner loop uses 200 flops */
432 }
433
434 if(jidx<j_index_end)
435 {
436
437 jnrA = jjnr[jidx];
438 j_coord_offsetA = DIM*jnrA;
439
440 /* load j atom coordinates */
441 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
442 &jx0,&jy0,&jz0);
443
444 /* Calculate displacement vector */
445 dx00 = _fjsp_sub_v2r8(ix0,jx0);
446 dy00 = _fjsp_sub_v2r8(iy0,jy0);
447 dz00 = _fjsp_sub_v2r8(iz0,jz0);
448 dx10 = _fjsp_sub_v2r8(ix1,jx0);
449 dy10 = _fjsp_sub_v2r8(iy1,jy0);
450 dz10 = _fjsp_sub_v2r8(iz1,jz0);
451 dx20 = _fjsp_sub_v2r8(ix2,jx0);
452 dy20 = _fjsp_sub_v2r8(iy2,jy0);
453 dz20 = _fjsp_sub_v2r8(iz2,jz0);
454 dx30 = _fjsp_sub_v2r8(ix3,jx0);
455 dy30 = _fjsp_sub_v2r8(iy3,jy0);
456 dz30 = _fjsp_sub_v2r8(iz3,jz0);
457
458 /* Calculate squared distance and things based on it */
459 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
460 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
461 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
462 rsq30 = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
463
464 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
465 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
466 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
467 rinv30 = gmx_fjsp_invsqrt_v2r8(rsq30);
468
469 /* Load parameters for j particles */
470 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
471 vdwjidx0A = 2*vdwtype[jnrA+0];
472
473 fjx0 = _fjsp_setzero_v2r8();
474 fjy0 = _fjsp_setzero_v2r8();
475 fjz0 = _fjsp_setzero_v2r8();
476
477 /**************************
478 * CALCULATE INTERACTIONS *
479 **************************/
480
481 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
482
483 /* Compute parameters for interactions between i and j atoms */
484 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
485 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
486
487 /* Calculate table index by multiplying r with table scale and truncate to integer */
488 rt = _fjsp_mul_v2r8(r00,vftabscale);
489 itab_tmp = _fjsp_dtox_v2r8(rt);
490 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
491 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
492 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
493
494 vfconv.i[0] *= 12;
495 vfconv.i[1] *= 12;
496
497 /* CUBIC SPLINE TABLE DISPERSION */
498 vfconv.i[0] += 4;
499 vfconv.i[1] += 4;
500 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
501 F = _fjsp_setzero_v2r8();
502 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
503 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
504 H = _fjsp_setzero_v2r8();
505 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
506 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
507 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
508 vvdw6 = _fjsp_mul_v2r8(c6_00,VV);
509 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
510 fvdw6 = _fjsp_mul_v2r8(c6_00,FF);
511
512 /* CUBIC SPLINE TABLE REPULSION */
513 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
514 F = _fjsp_setzero_v2r8();
515 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
516 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
517 H = _fjsp_setzero_v2r8();
518 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
519 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
520 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
521 vvdw12 = _fjsp_mul_v2r8(c12_00,VV);
522 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
523 fvdw12 = _fjsp_mul_v2r8(c12_00,FF);
524 vvdw = _fjsp_add_v2r8(vvdw12,vvdw6);
525 fvdw = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
526
527 /* Update potential sum for this i atom from the interaction with this j atom. */
528 vvdw = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
529 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
530
531 fscal = fvdw;
532
533 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
534
535 /* Update vectorial force */
536 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
537 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
538 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
539
540 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
541 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
542 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
543
544 /**************************
545 * CALCULATE INTERACTIONS *
546 **************************/
547
548 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
549
550 /* Compute parameters for interactions between i and j atoms */
551 qq10 = _fjsp_mul_v2r8(iq1,jq0);
552
553 /* Calculate table index by multiplying r with table scale and truncate to integer */
554 rt = _fjsp_mul_v2r8(r10,vftabscale);
555 itab_tmp = _fjsp_dtox_v2r8(rt);
556 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
557 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
558 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
559
560 vfconv.i[0] *= 12;
561 vfconv.i[1] *= 12;
562
563 /* CUBIC SPLINE TABLE ELECTROSTATICS */
564 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
565 F = _fjsp_setzero_v2r8();
566 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
567 G = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
568 H = _fjsp_setzero_v2r8();
569 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
570 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
571 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
572 velec = _fjsp_mul_v2r8(qq10,VV);
573 FF = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
574 felec = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,FF),_fjsp_mul_v2r8(vftabscale,rinv10)));
575
576 /* Update potential sum for this i atom from the interaction with this j atom. */
577 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
578 velecsum = _fjsp_add_v2r8(velecsum,velec);
579
580 fscal = felec;
581
582 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
583
584 /* Update vectorial force */
585 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
586 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
587 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
588
589 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
590 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
591 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
592
593 /**************************
594 * CALCULATE INTERACTIONS *
595 **************************/
596
597 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
598
599 /* Compute parameters for interactions between i and j atoms */
600 qq20 = _fjsp_mul_v2r8(iq2,jq0);
601
602 /* Calculate table index by multiplying r with table scale and truncate to integer */
603 rt = _fjsp_mul_v2r8(r20,vftabscale);
604 itab_tmp = _fjsp_dtox_v2r8(rt);
605 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
606 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
607 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
608
609 vfconv.i[0] *= 12;
610 vfconv.i[1] *= 12;
611
612 /* CUBIC SPLINE TABLE ELECTROSTATICS */
613 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
614 F = _fjsp_setzero_v2r8();
615 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
616 G = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
617 H = _fjsp_setzero_v2r8();
618 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
619 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
620 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
621 velec = _fjsp_mul_v2r8(qq20,VV);
622 FF = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
623 felec = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,FF),_fjsp_mul_v2r8(vftabscale,rinv20)));
624
625 /* Update potential sum for this i atom from the interaction with this j atom. */
626 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
627 velecsum = _fjsp_add_v2r8(velecsum,velec);
628
629 fscal = felec;
630
631 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
632
633 /* Update vectorial force */
634 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
635 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
636 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
637
638 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
639 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
640 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
641
642 /**************************
643 * CALCULATE INTERACTIONS *
644 **************************/
645
646 r30 = _fjsp_mul_v2r8(rsq30,rinv30);
647
648 /* Compute parameters for interactions between i and j atoms */
649 qq30 = _fjsp_mul_v2r8(iq3,jq0);
650
651 /* Calculate table index by multiplying r with table scale and truncate to integer */
652 rt = _fjsp_mul_v2r8(r30,vftabscale);
653 itab_tmp = _fjsp_dtox_v2r8(rt);
654 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
655 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
656 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
657
658 vfconv.i[0] *= 12;
659 vfconv.i[1] *= 12;
660
661 /* CUBIC SPLINE TABLE ELECTROSTATICS */
662 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
663 F = _fjsp_setzero_v2r8();
664 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
665 G = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
666 H = _fjsp_setzero_v2r8();
667 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
668 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
669 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
670 velec = _fjsp_mul_v2r8(qq30,VV);
671 FF = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
672 felec = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,FF),_fjsp_mul_v2r8(vftabscale,rinv30)));
673
674 /* Update potential sum for this i atom from the interaction with this j atom. */
675 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
676 velecsum = _fjsp_add_v2r8(velecsum,velec);
677
678 fscal = felec;
679
680 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
681
682 /* Update vectorial force */
683 fix3 = _fjsp_madd_v2r8(dx30,fscal,fix3);
684 fiy3 = _fjsp_madd_v2r8(dy30,fscal,fiy3);
685 fiz3 = _fjsp_madd_v2r8(dz30,fscal,fiz3);
686
687 fjx0 = _fjsp_madd_v2r8(dx30,fscal,fjx0);
688 fjy0 = _fjsp_madd_v2r8(dy30,fscal,fjy0);
689 fjz0 = _fjsp_madd_v2r8(dz30,fscal,fjz0);
690
691 gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
692
693 /* Inner loop uses 200 flops */
694 }
695
696 /* End of innermost loop */
697
698 gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
699 f+i_coord_offset,fshift+i_shift_offset);
700
701 ggid = gid[iidx];
702 /* Update potential energies */
703 gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
704 gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
705
706 /* Increment number of inner iterations */
707 inneriter += j_index_end - j_index_start;
708
709 /* Outer loop uses 26 flops */
710 }
711
712 /* Increment number of outer iterations */
713 outeriter += nri;
714
715 /* Update outer/inner flops */
716
717 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*200);
718 }
719 /*
720 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_F_sparc64_hpc_ace_double
721 * Electrostatics interaction: CubicSplineTable
722 * VdW interaction: CubicSplineTable
723 * Geometry: Water4-Particle
724 * Calculate force/pot: Force
725 */
726 void
727 nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_F_sparc64_hpc_ace_double
728 (t_nblist * gmx_restrict nlist,
729 rvec * gmx_restrict xx,
730 rvec * gmx_restrict ff,
731 struct t_forcerec * gmx_restrict fr,
732 t_mdatoms * gmx_restrict mdatoms,
733 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
734 t_nrnb * gmx_restrict nrnb)
735 {
736 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
737 * just 0 for non-waters.
738 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
739 * jnr indices corresponding to data put in the four positions in the SIMD register.
740 */
741 int i_shift_offset,i_coord_offset,outeriter,inneriter;
742 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
743 int jnrA,jnrB;
744 int j_coord_offsetA,j_coord_offsetB;
745 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
746 real rcutoff_scalar;
747 real *shiftvec,*fshift,*x,*f;
748 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
749 int vdwioffset0;
750 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
751 int vdwioffset1;
752 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
753 int vdwioffset2;
754 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
755 int vdwioffset3;
756 _fjsp_v2r8 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
757 int vdwjidx0A,vdwjidx0B;
758 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
759 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
760 _fjsp_v2r8 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
761 _fjsp_v2r8 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
762 _fjsp_v2r8 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
763 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
764 real *charge;
765 int nvdwtype;
766 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
767 int *vdwtype;
768 real *vdwparam;
769 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
770 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
771 _fjsp_v2r8 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
772 real *vftab;
773 _fjsp_v2r8 itab_tmp;
774 _fjsp_v2r8 dummy_mask,cutoff_mask;
775 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
776 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
777 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
778
779 x = xx[0];
780 f = ff[0];
781
782 nri = nlist->nri;
783 iinr = nlist->iinr;
784 jindex = nlist->jindex;
785 jjnr = nlist->jjnr;
786 shiftidx = nlist->shift;
787 gid = nlist->gid;
788 shiftvec = fr->shift_vec[0];
789 fshift = fr->fshift[0];
790 facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
791 charge = mdatoms->chargeA;
792 nvdwtype = fr->ntype;
793 vdwparam = fr->nbfp;
794 vdwtype = mdatoms->typeA;
795
796 vftab = kernel_data->table_elec_vdw->data;
797 vftabscale = gmx_fjsp_set1_v2r8(kernel_data->table_elec_vdw->scale);
798
799 /* Setup water-specific parameters */
800 inr = nlist->iinr[0];
801 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
802 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
803 iq3 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
804 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
805
806 /* Avoid stupid compiler warnings */
807 jnrA = jnrB = 0;
808 j_coord_offsetA = 0;
809 j_coord_offsetB = 0;
810
811 outeriter = 0;
812 inneriter = 0;
813
814 /* Start outer loop over neighborlists */
815 for(iidx=0; iidx<nri; iidx++)
816 {
817 /* Load shift vector for this list */
818 i_shift_offset = DIM*shiftidx[iidx];
819
820 /* Load limits for loop over neighbors */
821 j_index_start = jindex[iidx];
822 j_index_end = jindex[iidx+1];
823
824 /* Get outer coordinate index */
825 inr = iinr[iidx];
826 i_coord_offset = DIM*inr;
827
828 /* Load i particle coords and add shift vector */
829 gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
830 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
831
832 fix0 = _fjsp_setzero_v2r8();
833 fiy0 = _fjsp_setzero_v2r8();
834 fiz0 = _fjsp_setzero_v2r8();
835 fix1 = _fjsp_setzero_v2r8();
836 fiy1 = _fjsp_setzero_v2r8();
837 fiz1 = _fjsp_setzero_v2r8();
838 fix2 = _fjsp_setzero_v2r8();
839 fiy2 = _fjsp_setzero_v2r8();
840 fiz2 = _fjsp_setzero_v2r8();
841 fix3 = _fjsp_setzero_v2r8();
842 fiy3 = _fjsp_setzero_v2r8();
843 fiz3 = _fjsp_setzero_v2r8();
844
845 /* Start inner kernel loop */
846 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
847 {
848
849 /* Get j neighbor index, and coordinate index */
850 jnrA = jjnr[jidx];
851 jnrB = jjnr[jidx+1];
852 j_coord_offsetA = DIM*jnrA;
853 j_coord_offsetB = DIM*jnrB;
854
855 /* load j atom coordinates */
856 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
857 &jx0,&jy0,&jz0);
858
859 /* Calculate displacement vector */
860 dx00 = _fjsp_sub_v2r8(ix0,jx0);
861 dy00 = _fjsp_sub_v2r8(iy0,jy0);
862 dz00 = _fjsp_sub_v2r8(iz0,jz0);
863 dx10 = _fjsp_sub_v2r8(ix1,jx0);
864 dy10 = _fjsp_sub_v2r8(iy1,jy0);
865 dz10 = _fjsp_sub_v2r8(iz1,jz0);
866 dx20 = _fjsp_sub_v2r8(ix2,jx0);
867 dy20 = _fjsp_sub_v2r8(iy2,jy0);
868 dz20 = _fjsp_sub_v2r8(iz2,jz0);
869 dx30 = _fjsp_sub_v2r8(ix3,jx0);
870 dy30 = _fjsp_sub_v2r8(iy3,jy0);
871 dz30 = _fjsp_sub_v2r8(iz3,jz0);
872
873 /* Calculate squared distance and things based on it */
874 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
875 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
876 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
877 rsq30 = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
878
879 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
880 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
881 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
882 rinv30 = gmx_fjsp_invsqrt_v2r8(rsq30);
883
884 /* Load parameters for j particles */
885 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
886 vdwjidx0A = 2*vdwtype[jnrA+0];
887 vdwjidx0B = 2*vdwtype[jnrB+0];
888
889 fjx0 = _fjsp_setzero_v2r8();
890 fjy0 = _fjsp_setzero_v2r8();
891 fjz0 = _fjsp_setzero_v2r8();
892
893 /**************************
894 * CALCULATE INTERACTIONS *
895 **************************/
896
897 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
898
899 /* Compute parameters for interactions between i and j atoms */
900 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
901 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
902
903 /* Calculate table index by multiplying r with table scale and truncate to integer */
904 rt = _fjsp_mul_v2r8(r00,vftabscale);
905 itab_tmp = _fjsp_dtox_v2r8(rt);
906 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
907 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
908 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
909
910 vfconv.i[0] *= 12;
911 vfconv.i[1] *= 12;
912
913 /* CUBIC SPLINE TABLE DISPERSION */
914 vfconv.i[0] += 4;
915 vfconv.i[1] += 4;
916 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
917 F = _fjsp_load_v2r8( vftab + vfconv.i[1] );
918 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
919 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
920 H = _fjsp_load_v2r8( vftab + vfconv.i[1] + 2 );
921 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
922 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
923 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
924 fvdw6 = _fjsp_mul_v2r8(c6_00,FF);
925
926 /* CUBIC SPLINE TABLE REPULSION */
927 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
928 F = _fjsp_load_v2r8( vftab + vfconv.i[1] + 4 );
929 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
930 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
931 H = _fjsp_load_v2r8( vftab + vfconv.i[1] + 6 );
932 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
933 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
934 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
935 fvdw12 = _fjsp_mul_v2r8(c12_00,FF);
936 fvdw = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
937
938 fscal = fvdw;
939
940 /* Update vectorial force */
941 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
942 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
943 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
944
945 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
946 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
947 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
948
949 /**************************
950 * CALCULATE INTERACTIONS *
951 **************************/
952
953 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
954
955 /* Compute parameters for interactions between i and j atoms */
956 qq10 = _fjsp_mul_v2r8(iq1,jq0);
957
958 /* Calculate table index by multiplying r with table scale and truncate to integer */
959 rt = _fjsp_mul_v2r8(r10,vftabscale);
960 itab_tmp = _fjsp_dtox_v2r8(rt);
961 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
962 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
963 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
964
965 vfconv.i[0] *= 12;
966 vfconv.i[1] *= 12;
967
968 /* CUBIC SPLINE TABLE ELECTROSTATICS */
969 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
970 F = _fjsp_load_v2r8( vftab + vfconv.i[1] );
971 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
972 G = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
973 H = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
974 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
975 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
976 FF = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
977 felec = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,FF),_fjsp_mul_v2r8(vftabscale,rinv10)));
978
979 fscal = felec;
980
981 /* Update vectorial force */
982 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
983 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
984 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
985
986 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
987 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
988 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
989
990 /**************************
991 * CALCULATE INTERACTIONS *
992 **************************/
993
994 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
995
996 /* Compute parameters for interactions between i and j atoms */
997 qq20 = _fjsp_mul_v2r8(iq2,jq0);
998
999 /* Calculate table index by multiplying r with table scale and truncate to integer */
1000 rt = _fjsp_mul_v2r8(r20,vftabscale);
1001 itab_tmp = _fjsp_dtox_v2r8(rt);
1002 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1003 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
1004 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1005
1006 vfconv.i[0] *= 12;
1007 vfconv.i[1] *= 12;
1008
1009 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1010 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1011 F = _fjsp_load_v2r8( vftab + vfconv.i[1] );
1012 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1013 G = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1014 H = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
1015 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1016 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1017 FF = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1018 felec = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,FF),_fjsp_mul_v2r8(vftabscale,rinv20)));
1019
1020 fscal = felec;
1021
1022 /* Update vectorial force */
1023 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
1024 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1025 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1026
1027 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1028 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1029 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1030
1031 /**************************
1032 * CALCULATE INTERACTIONS *
1033 **************************/
1034
1035 r30 = _fjsp_mul_v2r8(rsq30,rinv30);
1036
1037 /* Compute parameters for interactions between i and j atoms */
1038 qq30 = _fjsp_mul_v2r8(iq3,jq0);
1039
1040 /* Calculate table index by multiplying r with table scale and truncate to integer */
1041 rt = _fjsp_mul_v2r8(r30,vftabscale);
1042 itab_tmp = _fjsp_dtox_v2r8(rt);
1043 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1044 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
1045 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1046
1047 vfconv.i[0] *= 12;
1048 vfconv.i[1] *= 12;
1049
1050 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1051 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1052 F = _fjsp_load_v2r8( vftab + vfconv.i[1] );
1053 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1054 G = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1055 H = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
1056 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1057 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1058 FF = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1059 felec = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,FF),_fjsp_mul_v2r8(vftabscale,rinv30)));
1060
1061 fscal = felec;
1062
1063 /* Update vectorial force */
1064 fix3 = _fjsp_madd_v2r8(dx30,fscal,fix3);
1065 fiy3 = _fjsp_madd_v2r8(dy30,fscal,fiy3);
1066 fiz3 = _fjsp_madd_v2r8(dz30,fscal,fiz3);
1067
1068 fjx0 = _fjsp_madd_v2r8(dx30,fscal,fjx0);
1069 fjy0 = _fjsp_madd_v2r8(dy30,fscal,fjy0);
1070 fjz0 = _fjsp_madd_v2r8(dz30,fscal,fjz0);
1071
1072 gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
1073
1074 /* Inner loop uses 180 flops */
1075 }
1076
1077 if(jidx<j_index_end)
1078 {
1079
1080 jnrA = jjnr[jidx];
1081 j_coord_offsetA = DIM*jnrA;
1082
1083 /* load j atom coordinates */
1084 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
1085 &jx0,&jy0,&jz0);
1086
1087 /* Calculate displacement vector */
1088 dx00 = _fjsp_sub_v2r8(ix0,jx0);
1089 dy00 = _fjsp_sub_v2r8(iy0,jy0);
1090 dz00 = _fjsp_sub_v2r8(iz0,jz0);
1091 dx10 = _fjsp_sub_v2r8(ix1,jx0);
1092 dy10 = _fjsp_sub_v2r8(iy1,jy0);
1093 dz10 = _fjsp_sub_v2r8(iz1,jz0);
1094 dx20 = _fjsp_sub_v2r8(ix2,jx0);
1095 dy20 = _fjsp_sub_v2r8(iy2,jy0);
1096 dz20 = _fjsp_sub_v2r8(iz2,jz0);
1097 dx30 = _fjsp_sub_v2r8(ix3,jx0);
1098 dy30 = _fjsp_sub_v2r8(iy3,jy0);
1099 dz30 = _fjsp_sub_v2r8(iz3,jz0);
1100
1101 /* Calculate squared distance and things based on it */
1102 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1103 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1104 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1105 rsq30 = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
1106
1107 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
1108 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
1109 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
1110 rinv30 = gmx_fjsp_invsqrt_v2r8(rsq30);
1111
1112 /* Load parameters for j particles */
1113 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
1114 vdwjidx0A = 2*vdwtype[jnrA+0];
1115
1116 fjx0 = _fjsp_setzero_v2r8();
1117 fjy0 = _fjsp_setzero_v2r8();
1118 fjz0 = _fjsp_setzero_v2r8();
1119
1120 /**************************
1121 * CALCULATE INTERACTIONS *
1122 **************************/
1123
1124 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
1125
1126 /* Compute parameters for interactions between i and j atoms */
1127 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
1128 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
1129
1130 /* Calculate table index by multiplying r with table scale and truncate to integer */
1131 rt = _fjsp_mul_v2r8(r00,vftabscale);
1132 itab_tmp = _fjsp_dtox_v2r8(rt);
1133 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1134 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
1135 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1136
1137 vfconv.i[0] *= 12;
1138 vfconv.i[1] *= 12;
1139
1140 /* CUBIC SPLINE TABLE DISPERSION */
1141 vfconv.i[0] += 4;
1142 vfconv.i[1] += 4;
1143 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1144 F = _fjsp_setzero_v2r8();
1145 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1146 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
1147 H = _fjsp_setzero_v2r8();
1148 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1149 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
1150 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
1151 fvdw6 = _fjsp_mul_v2r8(c6_00,FF);
1152
1153 /* CUBIC SPLINE TABLE REPULSION */
1154 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
1155 F = _fjsp_setzero_v2r8();
1156 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1157 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
1158 H = _fjsp_setzero_v2r8();
1159 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1160 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
1161 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
1162 fvdw12 = _fjsp_mul_v2r8(c12_00,FF);
1163 fvdw = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
1164
1165 fscal = fvdw;
1166
1167 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1168
1169 /* Update vectorial force */
1170 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
1171 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1172 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1173
1174 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1175 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1176 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1177
1178 /**************************
1179 * CALCULATE INTERACTIONS *
1180 **************************/
1181
1182 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
1183
1184 /* Compute parameters for interactions between i and j atoms */
1185 qq10 = _fjsp_mul_v2r8(iq1,jq0);
1186
1187 /* Calculate table index by multiplying r with table scale and truncate to integer */
1188 rt = _fjsp_mul_v2r8(r10,vftabscale);
1189 itab_tmp = _fjsp_dtox_v2r8(rt);
1190 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1191 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
1192 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1193
1194 vfconv.i[0] *= 12;
1195 vfconv.i[1] *= 12;
1196
1197 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1198 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1199 F = _fjsp_setzero_v2r8();
1200 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1201 G = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1202 H = _fjsp_setzero_v2r8();
1203 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1204 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1205 FF = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1206 felec = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,FF),_fjsp_mul_v2r8(vftabscale,rinv10)));
1207
1208 fscal = felec;
1209
1210 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1211
1212 /* Update vectorial force */
1213 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
1214 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1215 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1216
1217 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1218 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1219 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1220
1221 /**************************
1222 * CALCULATE INTERACTIONS *
1223 **************************/
1224
1225 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
1226
1227 /* Compute parameters for interactions between i and j atoms */
1228 qq20 = _fjsp_mul_v2r8(iq2,jq0);
1229
1230 /* Calculate table index by multiplying r with table scale and truncate to integer */
1231 rt = _fjsp_mul_v2r8(r20,vftabscale);
1232 itab_tmp = _fjsp_dtox_v2r8(rt);
1233 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1234 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
1235 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1236
1237 vfconv.i[0] *= 12;
1238 vfconv.i[1] *= 12;
1239
1240 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1241 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1242 F = _fjsp_setzero_v2r8();
1243 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1244 G = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1245 H = _fjsp_setzero_v2r8();
1246 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1247 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1248 FF = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1249 felec = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,FF),_fjsp_mul_v2r8(vftabscale,rinv20)));
1250
1251 fscal = felec;
1252
1253 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1254
1255 /* Update vectorial force */
1256 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
1257 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1258 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1259
1260 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1261 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1262 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1263
1264 /**************************
1265 * CALCULATE INTERACTIONS *
1266 **************************/
1267
1268 r30 = _fjsp_mul_v2r8(rsq30,rinv30);
1269
1270 /* Compute parameters for interactions between i and j atoms */
1271 qq30 = _fjsp_mul_v2r8(iq3,jq0);
1272
1273 /* Calculate table index by multiplying r with table scale and truncate to integer */
1274 rt = _fjsp_mul_v2r8(r30,vftabscale);
1275 itab_tmp = _fjsp_dtox_v2r8(rt);
1276 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1277 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
1278 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1279
1280 vfconv.i[0] *= 12;
1281 vfconv.i[1] *= 12;
1282
1283 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1284 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1285 F = _fjsp_setzero_v2r8();
1286 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1287 G = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1288 H = _fjsp_setzero_v2r8();
1289 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1290 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1291 FF = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1292 felec = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,FF),_fjsp_mul_v2r8(vftabscale,rinv30)));
1293
1294 fscal = felec;
1295
1296 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1297
1298 /* Update vectorial force */
1299 fix3 = _fjsp_madd_v2r8(dx30,fscal,fix3);
1300 fiy3 = _fjsp_madd_v2r8(dy30,fscal,fiy3);
1301 fiz3 = _fjsp_madd_v2r8(dz30,fscal,fiz3);
1302
1303 fjx0 = _fjsp_madd_v2r8(dx30,fscal,fjx0);
1304 fjy0 = _fjsp_madd_v2r8(dy30,fscal,fjy0);
1305 fjz0 = _fjsp_madd_v2r8(dz30,fscal,fjz0);
1306
1307 gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1308
1309 /* Inner loop uses 180 flops */
1310 }
1311
1312 /* End of innermost loop */
1313
1314 gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1315 f+i_coord_offset,fshift+i_shift_offset);
1316
1317 /* Increment number of inner iterations */
1318 inneriter += j_index_end - j_index_start;
1319
1320 /* Outer loop uses 24 flops */
1321 }
1322
1323 /* Increment number of outer iterations */
1324 outeriter += nri;
1325
1326 /* Update outer/inner flops */
1327
1328 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*180);
1329 }
The ultimate molecular dynamics simulation package