File: | gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwBhamSw_GeomW4P1_c.c |
Location: | line 495, column 5 |
Description: | Value stored to 'crf' is never read |
1 | /* |
2 | * This file is part of the GROMACS molecular simulation package. |
3 | * |
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. |
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 |
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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 |
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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 c kernel generator. |
37 | */ |
38 | #ifdef HAVE_CONFIG_H1 |
39 | #include <config.h> |
40 | #endif |
41 | |
42 | #include <math.h> |
43 | |
44 | #include "../nb_kernel.h" |
45 | #include "types/simple.h" |
46 | #include "gromacs/math/vec.h" |
47 | #include "nrnb.h" |
48 | |
49 | /* |
50 | * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwBhamSw_GeomW4P1_VF_c |
51 | * Electrostatics interaction: ReactionField |
52 | * VdW interaction: Buckingham |
53 | * Geometry: Water4-Particle |
54 | * Calculate force/pot: PotentialAndForce |
55 | */ |
56 | void |
57 | nb_kernel_ElecRFCut_VdwBhamSw_GeomW4P1_VF_c |
58 | (t_nblist * gmx_restrict__restrict nlist, |
59 | rvec * gmx_restrict__restrict xx, |
60 | rvec * gmx_restrict__restrict ff, |
61 | t_forcerec * gmx_restrict__restrict fr, |
62 | t_mdatoms * gmx_restrict__restrict mdatoms, |
63 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
64 | t_nrnb * gmx_restrict__restrict nrnb) |
65 | { |
66 | int i_shift_offset,i_coord_offset,j_coord_offset; |
67 | int j_index_start,j_index_end; |
68 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
69 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
70 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
71 | real *shiftvec,*fshift,*x,*f; |
72 | int vdwioffset0; |
73 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
74 | int vdwioffset1; |
75 | real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
76 | int vdwioffset2; |
77 | real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
78 | int vdwioffset3; |
79 | real ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
80 | int vdwjidx0; |
81 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
82 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
83 | real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10; |
84 | real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20; |
85 | real dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30; |
86 | real velec,felec,velecsum,facel,crf,krf,krf2; |
87 | real *charge; |
88 | int nvdwtype; |
89 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
90 | int *vdwtype; |
91 | real *vdwparam; |
92 | real rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw; |
93 | |
94 | x = xx[0]; |
95 | f = ff[0]; |
96 | |
97 | nri = nlist->nri; |
98 | iinr = nlist->iinr; |
99 | jindex = nlist->jindex; |
100 | jjnr = nlist->jjnr; |
101 | shiftidx = nlist->shift; |
102 | gid = nlist->gid; |
103 | shiftvec = fr->shift_vec[0]; |
104 | fshift = fr->fshift[0]; |
105 | facel = fr->epsfac; |
106 | charge = mdatoms->chargeA; |
107 | krf = fr->ic->k_rf; |
108 | krf2 = krf*2.0; |
109 | crf = fr->ic->c_rf; |
110 | nvdwtype = fr->ntype; |
111 | vdwparam = fr->nbfp; |
112 | vdwtype = mdatoms->typeA; |
113 | |
114 | /* Setup water-specific parameters */ |
115 | inr = nlist->iinr[0]; |
116 | iq1 = facel*charge[inr+1]; |
117 | iq2 = facel*charge[inr+2]; |
118 | iq3 = facel*charge[inr+3]; |
119 | vdwioffset0 = 3*nvdwtype*vdwtype[inr+0]; |
120 | |
121 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
122 | rcutoff = fr->rcoulomb; |
123 | rcutoff2 = rcutoff*rcutoff; |
124 | |
125 | rswitch = fr->rvdw_switch; |
126 | /* Setup switch parameters */ |
127 | d = rcutoff-rswitch; |
128 | swV3 = -10.0/(d*d*d); |
129 | swV4 = 15.0/(d*d*d*d); |
130 | swV5 = -6.0/(d*d*d*d*d); |
131 | swF2 = -30.0/(d*d*d); |
132 | swF3 = 60.0/(d*d*d*d); |
133 | swF4 = -30.0/(d*d*d*d*d); |
134 | |
135 | outeriter = 0; |
136 | inneriter = 0; |
137 | |
138 | /* Start outer loop over neighborlists */ |
139 | for(iidx=0; iidx<nri; iidx++) |
140 | { |
141 | /* Load shift vector for this list */ |
142 | i_shift_offset = DIM3*shiftidx[iidx]; |
143 | shX = shiftvec[i_shift_offset+XX0]; |
144 | shY = shiftvec[i_shift_offset+YY1]; |
145 | shZ = shiftvec[i_shift_offset+ZZ2]; |
146 | |
147 | /* Load limits for loop over neighbors */ |
148 | j_index_start = jindex[iidx]; |
149 | j_index_end = jindex[iidx+1]; |
150 | |
151 | /* Get outer coordinate index */ |
152 | inr = iinr[iidx]; |
153 | i_coord_offset = DIM3*inr; |
154 | |
155 | /* Load i particle coords and add shift vector */ |
156 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
157 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
158 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
159 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
160 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
161 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
162 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
163 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
164 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
165 | ix3 = shX + x[i_coord_offset+DIM3*3+XX0]; |
166 | iy3 = shY + x[i_coord_offset+DIM3*3+YY1]; |
167 | iz3 = shZ + x[i_coord_offset+DIM3*3+ZZ2]; |
168 | |
169 | fix0 = 0.0; |
170 | fiy0 = 0.0; |
171 | fiz0 = 0.0; |
172 | fix1 = 0.0; |
173 | fiy1 = 0.0; |
174 | fiz1 = 0.0; |
175 | fix2 = 0.0; |
176 | fiy2 = 0.0; |
177 | fiz2 = 0.0; |
178 | fix3 = 0.0; |
179 | fiy3 = 0.0; |
180 | fiz3 = 0.0; |
181 | |
182 | /* Reset potential sums */ |
183 | velecsum = 0.0; |
184 | vvdwsum = 0.0; |
185 | |
186 | /* Start inner kernel loop */ |
187 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
188 | { |
189 | /* Get j neighbor index, and coordinate index */ |
190 | jnr = jjnr[jidx]; |
191 | j_coord_offset = DIM3*jnr; |
192 | |
193 | /* load j atom coordinates */ |
194 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
195 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
196 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
197 | |
198 | /* Calculate displacement vector */ |
199 | dx00 = ix0 - jx0; |
200 | dy00 = iy0 - jy0; |
201 | dz00 = iz0 - jz0; |
202 | dx10 = ix1 - jx0; |
203 | dy10 = iy1 - jy0; |
204 | dz10 = iz1 - jz0; |
205 | dx20 = ix2 - jx0; |
206 | dy20 = iy2 - jy0; |
207 | dz20 = iz2 - jz0; |
208 | dx30 = ix3 - jx0; |
209 | dy30 = iy3 - jy0; |
210 | dz30 = iz3 - jz0; |
211 | |
212 | /* Calculate squared distance and things based on it */ |
213 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
214 | rsq10 = dx10*dx10+dy10*dy10+dz10*dz10; |
215 | rsq20 = dx20*dx20+dy20*dy20+dz20*dz20; |
216 | rsq30 = dx30*dx30+dy30*dy30+dz30*dz30; |
217 | |
218 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
219 | rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10); |
220 | rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20); |
221 | rinv30 = gmx_invsqrt(rsq30)gmx_software_invsqrt(rsq30); |
222 | |
223 | rinvsq00 = rinv00*rinv00; |
224 | rinvsq10 = rinv10*rinv10; |
225 | rinvsq20 = rinv20*rinv20; |
226 | rinvsq30 = rinv30*rinv30; |
227 | |
228 | /* Load parameters for j particles */ |
229 | jq0 = charge[jnr+0]; |
230 | vdwjidx0 = 3*vdwtype[jnr+0]; |
231 | |
232 | /************************** |
233 | * CALCULATE INTERACTIONS * |
234 | **************************/ |
235 | |
236 | if (rsq00<rcutoff2) |
237 | { |
238 | |
239 | r00 = rsq00*rinv00; |
240 | |
241 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
242 | cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
243 | cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2]; |
244 | |
245 | /* BUCKINGHAM DISPERSION/REPULSION */ |
246 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
247 | vvdw6 = c6_00*rinvsix; |
248 | br = cexp2_00*r00; |
249 | vvdwexp = cexp1_00*exp(-br); |
250 | vvdw = vvdwexp - vvdw6*(1.0/6.0); |
251 | fvdw = (br*vvdwexp-vvdw6)*rinvsq00; |
252 | |
253 | d = r00-rswitch; |
254 | d = (d>0.0) ? d : 0.0; |
255 | d2 = d*d; |
256 | sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5)); |
257 | |
258 | dsw = d2*(swF2+d*(swF3+d*swF4)); |
259 | |
260 | /* Evaluate switch function */ |
261 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
262 | fvdw = fvdw*sw - rinv00*vvdw*dsw; |
263 | vvdw *= sw; |
264 | |
265 | /* Update potential sums from outer loop */ |
266 | vvdwsum += vvdw; |
267 | |
268 | fscal = fvdw; |
269 | |
270 | /* Calculate temporary vectorial force */ |
271 | tx = fscal*dx00; |
272 | ty = fscal*dy00; |
273 | tz = fscal*dz00; |
274 | |
275 | /* Update vectorial force */ |
276 | fix0 += tx; |
277 | fiy0 += ty; |
278 | fiz0 += tz; |
279 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
280 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
281 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
282 | |
283 | } |
284 | |
285 | /************************** |
286 | * CALCULATE INTERACTIONS * |
287 | **************************/ |
288 | |
289 | if (rsq10<rcutoff2) |
290 | { |
291 | |
292 | qq10 = iq1*jq0; |
293 | |
294 | /* REACTION-FIELD ELECTROSTATICS */ |
295 | velec = qq10*(rinv10+krf*rsq10-crf); |
296 | felec = qq10*(rinv10*rinvsq10-krf2); |
297 | |
298 | /* Update potential sums from outer loop */ |
299 | velecsum += velec; |
300 | |
301 | fscal = felec; |
302 | |
303 | /* Calculate temporary vectorial force */ |
304 | tx = fscal*dx10; |
305 | ty = fscal*dy10; |
306 | tz = fscal*dz10; |
307 | |
308 | /* Update vectorial force */ |
309 | fix1 += tx; |
310 | fiy1 += ty; |
311 | fiz1 += tz; |
312 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
313 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
314 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
315 | |
316 | } |
317 | |
318 | /************************** |
319 | * CALCULATE INTERACTIONS * |
320 | **************************/ |
321 | |
322 | if (rsq20<rcutoff2) |
323 | { |
324 | |
325 | qq20 = iq2*jq0; |
326 | |
327 | /* REACTION-FIELD ELECTROSTATICS */ |
328 | velec = qq20*(rinv20+krf*rsq20-crf); |
329 | felec = qq20*(rinv20*rinvsq20-krf2); |
330 | |
331 | /* Update potential sums from outer loop */ |
332 | velecsum += velec; |
333 | |
334 | fscal = felec; |
335 | |
336 | /* Calculate temporary vectorial force */ |
337 | tx = fscal*dx20; |
338 | ty = fscal*dy20; |
339 | tz = fscal*dz20; |
340 | |
341 | /* Update vectorial force */ |
342 | fix2 += tx; |
343 | fiy2 += ty; |
344 | fiz2 += tz; |
345 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
346 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
347 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
348 | |
349 | } |
350 | |
351 | /************************** |
352 | * CALCULATE INTERACTIONS * |
353 | **************************/ |
354 | |
355 | if (rsq30<rcutoff2) |
356 | { |
357 | |
358 | qq30 = iq3*jq0; |
359 | |
360 | /* REACTION-FIELD ELECTROSTATICS */ |
361 | velec = qq30*(rinv30+krf*rsq30-crf); |
362 | felec = qq30*(rinv30*rinvsq30-krf2); |
363 | |
364 | /* Update potential sums from outer loop */ |
365 | velecsum += velec; |
366 | |
367 | fscal = felec; |
368 | |
369 | /* Calculate temporary vectorial force */ |
370 | tx = fscal*dx30; |
371 | ty = fscal*dy30; |
372 | tz = fscal*dz30; |
373 | |
374 | /* Update vectorial force */ |
375 | fix3 += tx; |
376 | fiy3 += ty; |
377 | fiz3 += tz; |
378 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
379 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
380 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
381 | |
382 | } |
383 | |
384 | /* Inner loop uses 175 flops */ |
385 | } |
386 | /* End of innermost loop */ |
387 | |
388 | tx = ty = tz = 0; |
389 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
390 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
391 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
392 | tx += fix0; |
393 | ty += fiy0; |
394 | tz += fiz0; |
395 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
396 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
397 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
398 | tx += fix1; |
399 | ty += fiy1; |
400 | tz += fiz1; |
401 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
402 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
403 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
404 | tx += fix2; |
405 | ty += fiy2; |
406 | tz += fiz2; |
407 | f[i_coord_offset+DIM3*3+XX0] += fix3; |
408 | f[i_coord_offset+DIM3*3+YY1] += fiy3; |
409 | f[i_coord_offset+DIM3*3+ZZ2] += fiz3; |
410 | tx += fix3; |
411 | ty += fiy3; |
412 | tz += fiz3; |
413 | fshift[i_shift_offset+XX0] += tx; |
414 | fshift[i_shift_offset+YY1] += ty; |
415 | fshift[i_shift_offset+ZZ2] += tz; |
416 | |
417 | ggid = gid[iidx]; |
418 | /* Update potential energies */ |
419 | kernel_data->energygrp_elec[ggid] += velecsum; |
420 | kernel_data->energygrp_vdw[ggid] += vvdwsum; |
421 | |
422 | /* Increment number of inner iterations */ |
423 | inneriter += j_index_end - j_index_start; |
424 | |
425 | /* Outer loop uses 41 flops */ |
426 | } |
427 | |
428 | /* Increment number of outer iterations */ |
429 | outeriter += nri; |
430 | |
431 | /* Update outer/inner flops */ |
432 | |
433 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*41 + inneriter*175)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4_VF] += outeriter*41 + inneriter *175; |
434 | } |
435 | /* |
436 | * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwBhamSw_GeomW4P1_F_c |
437 | * Electrostatics interaction: ReactionField |
438 | * VdW interaction: Buckingham |
439 | * Geometry: Water4-Particle |
440 | * Calculate force/pot: Force |
441 | */ |
442 | void |
443 | nb_kernel_ElecRFCut_VdwBhamSw_GeomW4P1_F_c |
444 | (t_nblist * gmx_restrict__restrict nlist, |
445 | rvec * gmx_restrict__restrict xx, |
446 | rvec * gmx_restrict__restrict ff, |
447 | t_forcerec * gmx_restrict__restrict fr, |
448 | t_mdatoms * gmx_restrict__restrict mdatoms, |
449 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
450 | t_nrnb * gmx_restrict__restrict nrnb) |
451 | { |
452 | int i_shift_offset,i_coord_offset,j_coord_offset; |
453 | int j_index_start,j_index_end; |
454 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
455 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
456 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
457 | real *shiftvec,*fshift,*x,*f; |
458 | int vdwioffset0; |
459 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
460 | int vdwioffset1; |
461 | real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
462 | int vdwioffset2; |
463 | real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
464 | int vdwioffset3; |
465 | real ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
466 | int vdwjidx0; |
467 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
468 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
469 | real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10; |
470 | real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20; |
471 | real dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30; |
472 | real velec,felec,velecsum,facel,crf,krf,krf2; |
473 | real *charge; |
474 | int nvdwtype; |
475 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
476 | int *vdwtype; |
477 | real *vdwparam; |
478 | real rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw; |
479 | |
480 | x = xx[0]; |
481 | f = ff[0]; |
482 | |
483 | nri = nlist->nri; |
484 | iinr = nlist->iinr; |
485 | jindex = nlist->jindex; |
486 | jjnr = nlist->jjnr; |
487 | shiftidx = nlist->shift; |
488 | gid = nlist->gid; |
489 | shiftvec = fr->shift_vec[0]; |
490 | fshift = fr->fshift[0]; |
491 | facel = fr->epsfac; |
492 | charge = mdatoms->chargeA; |
493 | krf = fr->ic->k_rf; |
494 | krf2 = krf*2.0; |
495 | crf = fr->ic->c_rf; |
Value stored to 'crf' is never read | |
496 | nvdwtype = fr->ntype; |
497 | vdwparam = fr->nbfp; |
498 | vdwtype = mdatoms->typeA; |
499 | |
500 | /* Setup water-specific parameters */ |
501 | inr = nlist->iinr[0]; |
502 | iq1 = facel*charge[inr+1]; |
503 | iq2 = facel*charge[inr+2]; |
504 | iq3 = facel*charge[inr+3]; |
505 | vdwioffset0 = 3*nvdwtype*vdwtype[inr+0]; |
506 | |
507 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
508 | rcutoff = fr->rcoulomb; |
509 | rcutoff2 = rcutoff*rcutoff; |
510 | |
511 | rswitch = fr->rvdw_switch; |
512 | /* Setup switch parameters */ |
513 | d = rcutoff-rswitch; |
514 | swV3 = -10.0/(d*d*d); |
515 | swV4 = 15.0/(d*d*d*d); |
516 | swV5 = -6.0/(d*d*d*d*d); |
517 | swF2 = -30.0/(d*d*d); |
518 | swF3 = 60.0/(d*d*d*d); |
519 | swF4 = -30.0/(d*d*d*d*d); |
520 | |
521 | outeriter = 0; |
522 | inneriter = 0; |
523 | |
524 | /* Start outer loop over neighborlists */ |
525 | for(iidx=0; iidx<nri; iidx++) |
526 | { |
527 | /* Load shift vector for this list */ |
528 | i_shift_offset = DIM3*shiftidx[iidx]; |
529 | shX = shiftvec[i_shift_offset+XX0]; |
530 | shY = shiftvec[i_shift_offset+YY1]; |
531 | shZ = shiftvec[i_shift_offset+ZZ2]; |
532 | |
533 | /* Load limits for loop over neighbors */ |
534 | j_index_start = jindex[iidx]; |
535 | j_index_end = jindex[iidx+1]; |
536 | |
537 | /* Get outer coordinate index */ |
538 | inr = iinr[iidx]; |
539 | i_coord_offset = DIM3*inr; |
540 | |
541 | /* Load i particle coords and add shift vector */ |
542 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
543 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
544 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
545 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
546 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
547 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
548 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
549 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
550 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
551 | ix3 = shX + x[i_coord_offset+DIM3*3+XX0]; |
552 | iy3 = shY + x[i_coord_offset+DIM3*3+YY1]; |
553 | iz3 = shZ + x[i_coord_offset+DIM3*3+ZZ2]; |
554 | |
555 | fix0 = 0.0; |
556 | fiy0 = 0.0; |
557 | fiz0 = 0.0; |
558 | fix1 = 0.0; |
559 | fiy1 = 0.0; |
560 | fiz1 = 0.0; |
561 | fix2 = 0.0; |
562 | fiy2 = 0.0; |
563 | fiz2 = 0.0; |
564 | fix3 = 0.0; |
565 | fiy3 = 0.0; |
566 | fiz3 = 0.0; |
567 | |
568 | /* Start inner kernel loop */ |
569 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
570 | { |
571 | /* Get j neighbor index, and coordinate index */ |
572 | jnr = jjnr[jidx]; |
573 | j_coord_offset = DIM3*jnr; |
574 | |
575 | /* load j atom coordinates */ |
576 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
577 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
578 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
579 | |
580 | /* Calculate displacement vector */ |
581 | dx00 = ix0 - jx0; |
582 | dy00 = iy0 - jy0; |
583 | dz00 = iz0 - jz0; |
584 | dx10 = ix1 - jx0; |
585 | dy10 = iy1 - jy0; |
586 | dz10 = iz1 - jz0; |
587 | dx20 = ix2 - jx0; |
588 | dy20 = iy2 - jy0; |
589 | dz20 = iz2 - jz0; |
590 | dx30 = ix3 - jx0; |
591 | dy30 = iy3 - jy0; |
592 | dz30 = iz3 - jz0; |
593 | |
594 | /* Calculate squared distance and things based on it */ |
595 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
596 | rsq10 = dx10*dx10+dy10*dy10+dz10*dz10; |
597 | rsq20 = dx20*dx20+dy20*dy20+dz20*dz20; |
598 | rsq30 = dx30*dx30+dy30*dy30+dz30*dz30; |
599 | |
600 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
601 | rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10); |
602 | rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20); |
603 | rinv30 = gmx_invsqrt(rsq30)gmx_software_invsqrt(rsq30); |
604 | |
605 | rinvsq00 = rinv00*rinv00; |
606 | rinvsq10 = rinv10*rinv10; |
607 | rinvsq20 = rinv20*rinv20; |
608 | rinvsq30 = rinv30*rinv30; |
609 | |
610 | /* Load parameters for j particles */ |
611 | jq0 = charge[jnr+0]; |
612 | vdwjidx0 = 3*vdwtype[jnr+0]; |
613 | |
614 | /************************** |
615 | * CALCULATE INTERACTIONS * |
616 | **************************/ |
617 | |
618 | if (rsq00<rcutoff2) |
619 | { |
620 | |
621 | r00 = rsq00*rinv00; |
622 | |
623 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
624 | cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
625 | cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2]; |
626 | |
627 | /* BUCKINGHAM DISPERSION/REPULSION */ |
628 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
629 | vvdw6 = c6_00*rinvsix; |
630 | br = cexp2_00*r00; |
631 | vvdwexp = cexp1_00*exp(-br); |
632 | vvdw = vvdwexp - vvdw6*(1.0/6.0); |
633 | fvdw = (br*vvdwexp-vvdw6)*rinvsq00; |
634 | |
635 | d = r00-rswitch; |
636 | d = (d>0.0) ? d : 0.0; |
637 | d2 = d*d; |
638 | sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5)); |
639 | |
640 | dsw = d2*(swF2+d*(swF3+d*swF4)); |
641 | |
642 | /* Evaluate switch function */ |
643 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
644 | fvdw = fvdw*sw - rinv00*vvdw*dsw; |
645 | |
646 | fscal = fvdw; |
647 | |
648 | /* Calculate temporary vectorial force */ |
649 | tx = fscal*dx00; |
650 | ty = fscal*dy00; |
651 | tz = fscal*dz00; |
652 | |
653 | /* Update vectorial force */ |
654 | fix0 += tx; |
655 | fiy0 += ty; |
656 | fiz0 += tz; |
657 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
658 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
659 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
660 | |
661 | } |
662 | |
663 | /************************** |
664 | * CALCULATE INTERACTIONS * |
665 | **************************/ |
666 | |
667 | if (rsq10<rcutoff2) |
668 | { |
669 | |
670 | qq10 = iq1*jq0; |
671 | |
672 | /* REACTION-FIELD ELECTROSTATICS */ |
673 | felec = qq10*(rinv10*rinvsq10-krf2); |
674 | |
675 | fscal = felec; |
676 | |
677 | /* Calculate temporary vectorial force */ |
678 | tx = fscal*dx10; |
679 | ty = fscal*dy10; |
680 | tz = fscal*dz10; |
681 | |
682 | /* Update vectorial force */ |
683 | fix1 += tx; |
684 | fiy1 += ty; |
685 | fiz1 += tz; |
686 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
687 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
688 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
689 | |
690 | } |
691 | |
692 | /************************** |
693 | * CALCULATE INTERACTIONS * |
694 | **************************/ |
695 | |
696 | if (rsq20<rcutoff2) |
697 | { |
698 | |
699 | qq20 = iq2*jq0; |
700 | |
701 | /* REACTION-FIELD ELECTROSTATICS */ |
702 | felec = qq20*(rinv20*rinvsq20-krf2); |
703 | |
704 | fscal = felec; |
705 | |
706 | /* Calculate temporary vectorial force */ |
707 | tx = fscal*dx20; |
708 | ty = fscal*dy20; |
709 | tz = fscal*dz20; |
710 | |
711 | /* Update vectorial force */ |
712 | fix2 += tx; |
713 | fiy2 += ty; |
714 | fiz2 += tz; |
715 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
716 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
717 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
718 | |
719 | } |
720 | |
721 | /************************** |
722 | * CALCULATE INTERACTIONS * |
723 | **************************/ |
724 | |
725 | if (rsq30<rcutoff2) |
726 | { |
727 | |
728 | qq30 = iq3*jq0; |
729 | |
730 | /* REACTION-FIELD ELECTROSTATICS */ |
731 | felec = qq30*(rinv30*rinvsq30-krf2); |
732 | |
733 | fscal = felec; |
734 | |
735 | /* Calculate temporary vectorial force */ |
736 | tx = fscal*dx30; |
737 | ty = fscal*dy30; |
738 | tz = fscal*dz30; |
739 | |
740 | /* Update vectorial force */ |
741 | fix3 += tx; |
742 | fiy3 += ty; |
743 | fiz3 += tz; |
744 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
745 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
746 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
747 | |
748 | } |
749 | |
750 | /* Inner loop uses 158 flops */ |
751 | } |
752 | /* End of innermost loop */ |
753 | |
754 | tx = ty = tz = 0; |
755 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
756 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
757 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
758 | tx += fix0; |
759 | ty += fiy0; |
760 | tz += fiz0; |
761 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
762 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
763 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
764 | tx += fix1; |
765 | ty += fiy1; |
766 | tz += fiz1; |
767 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
768 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
769 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
770 | tx += fix2; |
771 | ty += fiy2; |
772 | tz += fiz2; |
773 | f[i_coord_offset+DIM3*3+XX0] += fix3; |
774 | f[i_coord_offset+DIM3*3+YY1] += fiy3; |
775 | f[i_coord_offset+DIM3*3+ZZ2] += fiz3; |
776 | tx += fix3; |
777 | ty += fiy3; |
778 | tz += fiz3; |
779 | fshift[i_shift_offset+XX0] += tx; |
780 | fshift[i_shift_offset+YY1] += ty; |
781 | fshift[i_shift_offset+ZZ2] += tz; |
782 | |
783 | /* Increment number of inner iterations */ |
784 | inneriter += j_index_end - j_index_start; |
785 | |
786 | /* Outer loop uses 39 flops */ |
787 | } |
788 | |
789 | /* Increment number of outer iterations */ |
790 | outeriter += nri; |
791 | |
792 | /* Update outer/inner flops */ |
793 | |
794 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*39 + inneriter*158)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4_F] += outeriter*39 + inneriter *158; |
795 | } |