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Remove nb-parameters from t_forcerec
[gromacs.git] / src / gromacs / gmxlib / nonbonded / nb_kernel_sparc64_hpc_ace_double / nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_sparc64_hpc_ace_double.c
blob0a93a145ae02da177df5dd12067d3b521d073b0e
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
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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_ElecRFCut_VdwLJSw_GeomW3P1_VF_sparc64_hpc_ace_double
51 * Electrostatics interaction: ReactionField
52 * VdW interaction: LennardJones
53 * Geometry: Water3-Particle
54 * Calculate force/pot: PotentialAndForce
55 */
56 void
57 nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_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 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;
91 real *charge;
92 int nvdwtype;
93 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
94 int *vdwtype;
95 real *vdwparam;
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 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
99 real rswitch_scalar,d_scalar;
100 _fjsp_v2r8 itab_tmp;
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;
105
106 x = xx[0];
107 f = ff[0];
108
109 nri = nlist->nri;
110 iinr = nlist->iinr;
111 jindex = nlist->jindex;
112 jjnr = nlist->jjnr;
113 shiftidx = nlist->shift;
114 gid = nlist->gid;
115 shiftvec = fr->shift_vec[0];
116 fshift = fr->fshift[0];
117 facel = gmx_fjsp_set1_v2r8(fr->ic->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;
123 vdwparam = fr->nbfp;
124 vdwtype = mdatoms->typeA;
125
126 /* Setup water-specific parameters */
127 inr = nlist->iinr[0];
128 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
129 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
130 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
131 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
132
133 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
134 rcutoff_scalar = fr->ic->rcoulomb;
135 rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
136 rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
137
138 rswitch_scalar = fr->ic->rvdw_switch;
139 rswitch = gmx_fjsp_set1_v2r8(rswitch_scalar);
140 /* Setup switch parameters */
141 d_scalar = rcutoff_scalar-rswitch_scalar;
142 d = gmx_fjsp_set1_v2r8(d_scalar);
143 swV3 = gmx_fjsp_set1_v2r8(-10.0/(d_scalar*d_scalar*d_scalar));
144 swV4 = gmx_fjsp_set1_v2r8( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
145 swV5 = gmx_fjsp_set1_v2r8( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
146 swF2 = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar));
147 swF3 = gmx_fjsp_set1_v2r8( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
148 swF4 = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
149
150 /* Avoid stupid compiler warnings */
151 jnrA = jnrB = 0;
152 j_coord_offsetA = 0;
153 j_coord_offsetB = 0;
154
155 outeriter = 0;
156 inneriter = 0;
157
158 /* Start outer loop over neighborlists */
159 for(iidx=0; iidx<nri; iidx++)
160 {
161 /* Load shift vector for this list */
162 i_shift_offset = DIM*shiftidx[iidx];
163
164 /* Load limits for loop over neighbors */
165 j_index_start = jindex[iidx];
166 j_index_end = jindex[iidx+1];
167
168 /* Get outer coordinate index */
169 inr = iinr[iidx];
170 i_coord_offset = DIM*inr;
171
172 /* Load i particle coords and add shift vector */
173 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
174 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
175
176 fix0 = _fjsp_setzero_v2r8();
177 fiy0 = _fjsp_setzero_v2r8();
178 fiz0 = _fjsp_setzero_v2r8();
179 fix1 = _fjsp_setzero_v2r8();
180 fiy1 = _fjsp_setzero_v2r8();
181 fiz1 = _fjsp_setzero_v2r8();
182 fix2 = _fjsp_setzero_v2r8();
183 fiy2 = _fjsp_setzero_v2r8();
184 fiz2 = _fjsp_setzero_v2r8();
185
186 /* Reset potential sums */
187 velecsum = _fjsp_setzero_v2r8();
188 vvdwsum = _fjsp_setzero_v2r8();
189
190 /* Start inner kernel loop */
191 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
192 {
193
194 /* Get j neighbor index, and coordinate index */
195 jnrA = jjnr[jidx];
196 jnrB = jjnr[jidx+1];
197 j_coord_offsetA = DIM*jnrA;
198 j_coord_offsetB = DIM*jnrB;
199
200 /* load j atom coordinates */
201 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
202 &jx0,&jy0,&jz0);
203
204 /* Calculate displacement vector */
205 dx00 = _fjsp_sub_v2r8(ix0,jx0);
206 dy00 = _fjsp_sub_v2r8(iy0,jy0);
207 dz00 = _fjsp_sub_v2r8(iz0,jz0);
208 dx10 = _fjsp_sub_v2r8(ix1,jx0);
209 dy10 = _fjsp_sub_v2r8(iy1,jy0);
210 dz10 = _fjsp_sub_v2r8(iz1,jz0);
211 dx20 = _fjsp_sub_v2r8(ix2,jx0);
212 dy20 = _fjsp_sub_v2r8(iy2,jy0);
213 dz20 = _fjsp_sub_v2r8(iz2,jz0);
214
215 /* Calculate squared distance and things based on it */
216 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
217 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
218 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
219
220 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
221 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
222 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
223
224 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
225 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
226 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
227
228 /* Load parameters for j particles */
229 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
230 vdwjidx0A = 2*vdwtype[jnrA+0];
231 vdwjidx0B = 2*vdwtype[jnrB+0];
232
233 fjx0 = _fjsp_setzero_v2r8();
234 fjy0 = _fjsp_setzero_v2r8();
235 fjz0 = _fjsp_setzero_v2r8();
236
237 /**************************
238 * CALCULATE INTERACTIONS *
239 **************************/
240
241 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
242 {
243
244 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
245
246 /* Compute parameters for interactions between i and j atoms */
247 qq00 = _fjsp_mul_v2r8(iq0,jq0);
248 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
249 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
250
251 /* REACTION-FIELD ELECTROSTATICS */
252 velec = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
253 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
254
255 /* LENNARD-JONES DISPERSION/REPULSION */
256
257 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
258 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
259 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
260 vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
261 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
262
263 d = _fjsp_sub_v2r8(r00,rswitch);
264 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
265 d2 = _fjsp_mul_v2r8(d,d);
266 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
267
268 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
269
270 /* Evaluate switch function */
271 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
272 fvdw = _fjsp_msub_v2r8( fvdw,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(vvdw,dsw)) );
273 vvdw = _fjsp_mul_v2r8(vvdw,sw);
274 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
275
276 /* Update potential sum for this i atom from the interaction with this j atom. */
277 velec = _fjsp_and_v2r8(velec,cutoff_mask);
278 velecsum = _fjsp_add_v2r8(velecsum,velec);
279 vvdw = _fjsp_and_v2r8(vvdw,cutoff_mask);
280 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
281
282 fscal = _fjsp_add_v2r8(felec,fvdw);
283
284 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
285
286 /* Update vectorial force */
287 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
288 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
289 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
290
291 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
292 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
293 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
294
295 }
296
297 /**************************
298 * CALCULATE INTERACTIONS *
299 **************************/
300
301 if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
302 {
303
304 /* Compute parameters for interactions between i and j atoms */
305 qq10 = _fjsp_mul_v2r8(iq1,jq0);
306
307 /* REACTION-FIELD ELECTROSTATICS */
308 velec = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
309 felec = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
310
311 cutoff_mask = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
312
313 /* Update potential sum for this i atom from the interaction with this j atom. */
314 velec = _fjsp_and_v2r8(velec,cutoff_mask);
315 velecsum = _fjsp_add_v2r8(velecsum,velec);
316
317 fscal = felec;
318
319 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
320
321 /* Update vectorial force */
322 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
323 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
324 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
325
326 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
327 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
328 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
329
330 }
331
332 /**************************
333 * CALCULATE INTERACTIONS *
334 **************************/
335
336 if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
337 {
338
339 /* Compute parameters for interactions between i and j atoms */
340 qq20 = _fjsp_mul_v2r8(iq2,jq0);
341
342 /* REACTION-FIELD ELECTROSTATICS */
343 velec = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
344 felec = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
345
346 cutoff_mask = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
347
348 /* Update potential sum for this i atom from the interaction with this j atom. */
349 velec = _fjsp_and_v2r8(velec,cutoff_mask);
350 velecsum = _fjsp_add_v2r8(velecsum,velec);
351
352 fscal = felec;
353
354 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
355
356 /* Update vectorial force */
357 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
358 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
359 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
360
361 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
362 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
363 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
364
365 }
366
367 gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
368
369 /* Inner loop uses 154 flops */
370 }
371
372 if(jidx<j_index_end)
373 {
374
375 jnrA = jjnr[jidx];
376 j_coord_offsetA = DIM*jnrA;
377
378 /* load j atom coordinates */
379 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
380 &jx0,&jy0,&jz0);
381
382 /* Calculate displacement vector */
383 dx00 = _fjsp_sub_v2r8(ix0,jx0);
384 dy00 = _fjsp_sub_v2r8(iy0,jy0);
385 dz00 = _fjsp_sub_v2r8(iz0,jz0);
386 dx10 = _fjsp_sub_v2r8(ix1,jx0);
387 dy10 = _fjsp_sub_v2r8(iy1,jy0);
388 dz10 = _fjsp_sub_v2r8(iz1,jz0);
389 dx20 = _fjsp_sub_v2r8(ix2,jx0);
390 dy20 = _fjsp_sub_v2r8(iy2,jy0);
391 dz20 = _fjsp_sub_v2r8(iz2,jz0);
392
393 /* Calculate squared distance and things based on it */
394 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
395 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
396 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
397
398 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
399 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
400 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
401
402 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
403 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
404 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
405
406 /* Load parameters for j particles */
407 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
408 vdwjidx0A = 2*vdwtype[jnrA+0];
409
410 fjx0 = _fjsp_setzero_v2r8();
411 fjy0 = _fjsp_setzero_v2r8();
412 fjz0 = _fjsp_setzero_v2r8();
413
414 /**************************
415 * CALCULATE INTERACTIONS *
416 **************************/
417
418 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
419 {
420
421 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
422
423 /* Compute parameters for interactions between i and j atoms */
424 qq00 = _fjsp_mul_v2r8(iq0,jq0);
425 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
426 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
427
428 /* REACTION-FIELD ELECTROSTATICS */
429 velec = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
430 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
431
432 /* LENNARD-JONES DISPERSION/REPULSION */
433
434 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
435 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
436 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
437 vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
438 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
439
440 d = _fjsp_sub_v2r8(r00,rswitch);
441 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
442 d2 = _fjsp_mul_v2r8(d,d);
443 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
444
445 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
446
447 /* Evaluate switch function */
448 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
449 fvdw = _fjsp_msub_v2r8( fvdw,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(vvdw,dsw)) );
450 vvdw = _fjsp_mul_v2r8(vvdw,sw);
451 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
452
453 /* Update potential sum for this i atom from the interaction with this j atom. */
454 velec = _fjsp_and_v2r8(velec,cutoff_mask);
455 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
456 velecsum = _fjsp_add_v2r8(velecsum,velec);
457 vvdw = _fjsp_and_v2r8(vvdw,cutoff_mask);
458 vvdw = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
459 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
460
461 fscal = _fjsp_add_v2r8(felec,fvdw);
462
463 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
464
465 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
466
467 /* Update vectorial force */
468 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
469 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
470 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
471
472 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
473 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
474 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
475
476 }
477
478 /**************************
479 * CALCULATE INTERACTIONS *
480 **************************/
481
482 if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
483 {
484
485 /* Compute parameters for interactions between i and j atoms */
486 qq10 = _fjsp_mul_v2r8(iq1,jq0);
487
488 /* REACTION-FIELD ELECTROSTATICS */
489 velec = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
490 felec = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
491
492 cutoff_mask = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
493
494 /* Update potential sum for this i atom from the interaction with this j atom. */
495 velec = _fjsp_and_v2r8(velec,cutoff_mask);
496 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
497 velecsum = _fjsp_add_v2r8(velecsum,velec);
498
499 fscal = felec;
500
501 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
502
503 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
504
505 /* Update vectorial force */
506 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
507 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
508 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
509
510 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
511 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
512 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
513
514 }
515
516 /**************************
517 * CALCULATE INTERACTIONS *
518 **************************/
519
520 if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
521 {
522
523 /* Compute parameters for interactions between i and j atoms */
524 qq20 = _fjsp_mul_v2r8(iq2,jq0);
525
526 /* REACTION-FIELD ELECTROSTATICS */
527 velec = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
528 felec = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
529
530 cutoff_mask = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
531
532 /* Update potential sum for this i atom from the interaction with this j atom. */
533 velec = _fjsp_and_v2r8(velec,cutoff_mask);
534 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
535 velecsum = _fjsp_add_v2r8(velecsum,velec);
536
537 fscal = felec;
538
539 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
540
541 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
542
543 /* Update vectorial force */
544 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
545 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
546 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
547
548 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
549 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
550 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
551
552 }
553
554 gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
555
556 /* Inner loop uses 154 flops */
557 }
558
559 /* End of innermost loop */
560
561 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
562 f+i_coord_offset,fshift+i_shift_offset);
563
564 ggid = gid[iidx];
565 /* Update potential energies */
566 gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
567 gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
568
569 /* Increment number of inner iterations */
570 inneriter += j_index_end - j_index_start;
571
572 /* Outer loop uses 20 flops */
573 }
574
575 /* Increment number of outer iterations */
576 outeriter += nri;
577
578 /* Update outer/inner flops */
579
580 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*154);
581 }
582 /*
583 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_F_sparc64_hpc_ace_double
584 * Electrostatics interaction: ReactionField
585 * VdW interaction: LennardJones
586 * Geometry: Water3-Particle
587 * Calculate force/pot: Force
588 */
589 void
590 nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_F_sparc64_hpc_ace_double
591 (t_nblist * gmx_restrict nlist,
592 rvec * gmx_restrict xx,
593 rvec * gmx_restrict ff,
594 struct t_forcerec * gmx_restrict fr,
595 t_mdatoms * gmx_restrict mdatoms,
596 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
597 t_nrnb * gmx_restrict nrnb)
598 {
599 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
600 * just 0 for non-waters.
601 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
602 * jnr indices corresponding to data put in the four positions in the SIMD register.
603 */
604 int i_shift_offset,i_coord_offset,outeriter,inneriter;
605 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
606 int jnrA,jnrB;
607 int j_coord_offsetA,j_coord_offsetB;
608 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
609 real rcutoff_scalar;
610 real *shiftvec,*fshift,*x,*f;
611 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
612 int vdwioffset0;
613 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
614 int vdwioffset1;
615 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
616 int vdwioffset2;
617 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
618 int vdwjidx0A,vdwjidx0B;
619 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
620 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
621 _fjsp_v2r8 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
622 _fjsp_v2r8 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
623 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
624 real *charge;
625 int nvdwtype;
626 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
627 int *vdwtype;
628 real *vdwparam;
629 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
630 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
631 _fjsp_v2r8 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
632 real rswitch_scalar,d_scalar;
633 _fjsp_v2r8 itab_tmp;
634 _fjsp_v2r8 dummy_mask,cutoff_mask;
635 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
636 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
637 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
638
639 x = xx[0];
640 f = ff[0];
641
642 nri = nlist->nri;
643 iinr = nlist->iinr;
644 jindex = nlist->jindex;
645 jjnr = nlist->jjnr;
646 shiftidx = nlist->shift;
647 gid = nlist->gid;
648 shiftvec = fr->shift_vec[0];
649 fshift = fr->fshift[0];
650 facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
651 charge = mdatoms->chargeA;
652 krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
653 krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
654 crf = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
655 nvdwtype = fr->ntype;
656 vdwparam = fr->nbfp;
657 vdwtype = mdatoms->typeA;
658
659 /* Setup water-specific parameters */
660 inr = nlist->iinr[0];
661 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
662 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
663 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
664 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
665
666 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
667 rcutoff_scalar = fr->ic->rcoulomb;
668 rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
669 rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
670
671 rswitch_scalar = fr->ic->rvdw_switch;
672 rswitch = gmx_fjsp_set1_v2r8(rswitch_scalar);
673 /* Setup switch parameters */
674 d_scalar = rcutoff_scalar-rswitch_scalar;
675 d = gmx_fjsp_set1_v2r8(d_scalar);
676 swV3 = gmx_fjsp_set1_v2r8(-10.0/(d_scalar*d_scalar*d_scalar));
677 swV4 = gmx_fjsp_set1_v2r8( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
678 swV5 = gmx_fjsp_set1_v2r8( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
679 swF2 = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar));
680 swF3 = gmx_fjsp_set1_v2r8( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
681 swF4 = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
682
683 /* Avoid stupid compiler warnings */
684 jnrA = jnrB = 0;
685 j_coord_offsetA = 0;
686 j_coord_offsetB = 0;
687
688 outeriter = 0;
689 inneriter = 0;
690
691 /* Start outer loop over neighborlists */
692 for(iidx=0; iidx<nri; iidx++)
693 {
694 /* Load shift vector for this list */
695 i_shift_offset = DIM*shiftidx[iidx];
696
697 /* Load limits for loop over neighbors */
698 j_index_start = jindex[iidx];
699 j_index_end = jindex[iidx+1];
700
701 /* Get outer coordinate index */
702 inr = iinr[iidx];
703 i_coord_offset = DIM*inr;
704
705 /* Load i particle coords and add shift vector */
706 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
707 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
708
709 fix0 = _fjsp_setzero_v2r8();
710 fiy0 = _fjsp_setzero_v2r8();
711 fiz0 = _fjsp_setzero_v2r8();
712 fix1 = _fjsp_setzero_v2r8();
713 fiy1 = _fjsp_setzero_v2r8();
714 fiz1 = _fjsp_setzero_v2r8();
715 fix2 = _fjsp_setzero_v2r8();
716 fiy2 = _fjsp_setzero_v2r8();
717 fiz2 = _fjsp_setzero_v2r8();
718
719 /* Start inner kernel loop */
720 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
721 {
722
723 /* Get j neighbor index, and coordinate index */
724 jnrA = jjnr[jidx];
725 jnrB = jjnr[jidx+1];
726 j_coord_offsetA = DIM*jnrA;
727 j_coord_offsetB = DIM*jnrB;
728
729 /* load j atom coordinates */
730 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
731 &jx0,&jy0,&jz0);
732
733 /* Calculate displacement vector */
734 dx00 = _fjsp_sub_v2r8(ix0,jx0);
735 dy00 = _fjsp_sub_v2r8(iy0,jy0);
736 dz00 = _fjsp_sub_v2r8(iz0,jz0);
737 dx10 = _fjsp_sub_v2r8(ix1,jx0);
738 dy10 = _fjsp_sub_v2r8(iy1,jy0);
739 dz10 = _fjsp_sub_v2r8(iz1,jz0);
740 dx20 = _fjsp_sub_v2r8(ix2,jx0);
741 dy20 = _fjsp_sub_v2r8(iy2,jy0);
742 dz20 = _fjsp_sub_v2r8(iz2,jz0);
743
744 /* Calculate squared distance and things based on it */
745 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
746 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
747 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
748
749 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
750 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
751 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
752
753 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
754 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
755 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
756
757 /* Load parameters for j particles */
758 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
759 vdwjidx0A = 2*vdwtype[jnrA+0];
760 vdwjidx0B = 2*vdwtype[jnrB+0];
761
762 fjx0 = _fjsp_setzero_v2r8();
763 fjy0 = _fjsp_setzero_v2r8();
764 fjz0 = _fjsp_setzero_v2r8();
765
766 /**************************
767 * CALCULATE INTERACTIONS *
768 **************************/
769
770 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
771 {
772
773 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
774
775 /* Compute parameters for interactions between i and j atoms */
776 qq00 = _fjsp_mul_v2r8(iq0,jq0);
777 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
778 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
779
780 /* REACTION-FIELD ELECTROSTATICS */
781 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
782
783 /* LENNARD-JONES DISPERSION/REPULSION */
784
785 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
786 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
787 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
788 vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
789 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
790
791 d = _fjsp_sub_v2r8(r00,rswitch);
792 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
793 d2 = _fjsp_mul_v2r8(d,d);
794 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
795
796 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
797
798 /* Evaluate switch function */
799 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
800 fvdw = _fjsp_msub_v2r8( fvdw,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(vvdw,dsw)) );
801 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
802
803 fscal = _fjsp_add_v2r8(felec,fvdw);
804
805 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
806
807 /* Update vectorial force */
808 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
809 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
810 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
811
812 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
813 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
814 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
815
816 }
817
818 /**************************
819 * CALCULATE INTERACTIONS *
820 **************************/
821
822 if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
823 {
824
825 /* Compute parameters for interactions between i and j atoms */
826 qq10 = _fjsp_mul_v2r8(iq1,jq0);
827
828 /* REACTION-FIELD ELECTROSTATICS */
829 felec = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
830
831 cutoff_mask = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
832
833 fscal = felec;
834
835 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
836
837 /* Update vectorial force */
838 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
839 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
840 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
841
842 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
843 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
844 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
845
846 }
847
848 /**************************
849 * CALCULATE INTERACTIONS *
850 **************************/
851
852 if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
853 {
854
855 /* Compute parameters for interactions between i and j atoms */
856 qq20 = _fjsp_mul_v2r8(iq2,jq0);
857
858 /* REACTION-FIELD ELECTROSTATICS */
859 felec = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
860
861 cutoff_mask = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
862
863 fscal = felec;
864
865 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
866
867 /* Update vectorial force */
868 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
869 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
870 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
871
872 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
873 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
874 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
875
876 }
877
878 gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
879
880 /* Inner loop uses 133 flops */
881 }
882
883 if(jidx<j_index_end)
884 {
885
886 jnrA = jjnr[jidx];
887 j_coord_offsetA = DIM*jnrA;
888
889 /* load j atom coordinates */
890 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
891 &jx0,&jy0,&jz0);
892
893 /* Calculate displacement vector */
894 dx00 = _fjsp_sub_v2r8(ix0,jx0);
895 dy00 = _fjsp_sub_v2r8(iy0,jy0);
896 dz00 = _fjsp_sub_v2r8(iz0,jz0);
897 dx10 = _fjsp_sub_v2r8(ix1,jx0);
898 dy10 = _fjsp_sub_v2r8(iy1,jy0);
899 dz10 = _fjsp_sub_v2r8(iz1,jz0);
900 dx20 = _fjsp_sub_v2r8(ix2,jx0);
901 dy20 = _fjsp_sub_v2r8(iy2,jy0);
902 dz20 = _fjsp_sub_v2r8(iz2,jz0);
903
904 /* Calculate squared distance and things based on it */
905 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
906 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
907 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
908
909 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
910 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
911 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
912
913 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
914 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
915 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
916
917 /* Load parameters for j particles */
918 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
919 vdwjidx0A = 2*vdwtype[jnrA+0];
920
921 fjx0 = _fjsp_setzero_v2r8();
922 fjy0 = _fjsp_setzero_v2r8();
923 fjz0 = _fjsp_setzero_v2r8();
924
925 /**************************
926 * CALCULATE INTERACTIONS *
927 **************************/
928
929 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
930 {
931
932 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
933
934 /* Compute parameters for interactions between i and j atoms */
935 qq00 = _fjsp_mul_v2r8(iq0,jq0);
936 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
937 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
938
939 /* REACTION-FIELD ELECTROSTATICS */
940 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
941
942 /* LENNARD-JONES DISPERSION/REPULSION */
943
944 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
945 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
946 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
947 vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
948 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
949
950 d = _fjsp_sub_v2r8(r00,rswitch);
951 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
952 d2 = _fjsp_mul_v2r8(d,d);
953 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
954
955 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
956
957 /* Evaluate switch function */
958 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
959 fvdw = _fjsp_msub_v2r8( fvdw,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(vvdw,dsw)) );
960 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
961
962 fscal = _fjsp_add_v2r8(felec,fvdw);
963
964 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
965
966 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
967
968 /* Update vectorial force */
969 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
970 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
971 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
972
973 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
974 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
975 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
976
977 }
978
979 /**************************
980 * CALCULATE INTERACTIONS *
981 **************************/
982
983 if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
984 {
985
986 /* Compute parameters for interactions between i and j atoms */
987 qq10 = _fjsp_mul_v2r8(iq1,jq0);
988
989 /* REACTION-FIELD ELECTROSTATICS */
990 felec = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
991
992 cutoff_mask = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
993
994 fscal = felec;
995
996 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
997
998 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
999
1000 /* Update vectorial force */
1001 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
1002 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1003 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1004
1005 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1006 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1007 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1008
1009 }
1010
1011 /**************************
1012 * CALCULATE INTERACTIONS *
1013 **************************/
1014
1015 if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
1016 {
1017
1018 /* Compute parameters for interactions between i and j atoms */
1019 qq20 = _fjsp_mul_v2r8(iq2,jq0);
1020
1021 /* REACTION-FIELD ELECTROSTATICS */
1022 felec = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
1023
1024 cutoff_mask = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
1025
1026 fscal = felec;
1027
1028 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1029
1030 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1031
1032 /* Update vectorial force */
1033 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
1034 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1035 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1036
1037 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1038 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1039 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1040
1041 }
1042
1043 gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1044
1045 /* Inner loop uses 133 flops */
1046 }
1047
1048 /* End of innermost loop */
1049
1050 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1051 f+i_coord_offset,fshift+i_shift_offset);
1052
1053 /* Increment number of inner iterations */
1054 inneriter += j_index_end - j_index_start;
1055
1056 /* Outer loop uses 18 flops */
1057 }
1058
1059 /* Increment number of outer iterations */
1060 outeriter += nri;
1061
1062 /* Update outer/inner flops */
1063
1064 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*133);
1065 }
The ultimate molecular dynamics simulation package