File: | gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwBhamSw_GeomP1P1_c.c |
Location: | line 327, 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 | * |
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25 | * consider that scientific software is very special. Version |
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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_GeomP1P1_VF_c |
51 | * Electrostatics interaction: ReactionField |
52 | * VdW interaction: Buckingham |
53 | * Geometry: Particle-Particle |
54 | * Calculate force/pot: PotentialAndForce |
55 | */ |
56 | void |
57 | nb_kernel_ElecRFCut_VdwBhamSw_GeomP1P1_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 vdwjidx0; |
75 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
76 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
77 | real velec,felec,velecsum,facel,crf,krf,krf2; |
78 | real *charge; |
79 | int nvdwtype; |
80 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
81 | int *vdwtype; |
82 | real *vdwparam; |
83 | real rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw; |
84 | |
85 | x = xx[0]; |
86 | f = ff[0]; |
87 | |
88 | nri = nlist->nri; |
89 | iinr = nlist->iinr; |
90 | jindex = nlist->jindex; |
91 | jjnr = nlist->jjnr; |
92 | shiftidx = nlist->shift; |
93 | gid = nlist->gid; |
94 | shiftvec = fr->shift_vec[0]; |
95 | fshift = fr->fshift[0]; |
96 | facel = fr->epsfac; |
97 | charge = mdatoms->chargeA; |
98 | krf = fr->ic->k_rf; |
99 | krf2 = krf*2.0; |
100 | crf = fr->ic->c_rf; |
101 | nvdwtype = fr->ntype; |
102 | vdwparam = fr->nbfp; |
103 | vdwtype = mdatoms->typeA; |
104 | |
105 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
106 | rcutoff = fr->rcoulomb; |
107 | rcutoff2 = rcutoff*rcutoff; |
108 | |
109 | rswitch = fr->rvdw_switch; |
110 | /* Setup switch parameters */ |
111 | d = rcutoff-rswitch; |
112 | swV3 = -10.0/(d*d*d); |
113 | swV4 = 15.0/(d*d*d*d); |
114 | swV5 = -6.0/(d*d*d*d*d); |
115 | swF2 = -30.0/(d*d*d); |
116 | swF3 = 60.0/(d*d*d*d); |
117 | swF4 = -30.0/(d*d*d*d*d); |
118 | |
119 | outeriter = 0; |
120 | inneriter = 0; |
121 | |
122 | /* Start outer loop over neighborlists */ |
123 | for(iidx=0; iidx<nri; iidx++) |
124 | { |
125 | /* Load shift vector for this list */ |
126 | i_shift_offset = DIM3*shiftidx[iidx]; |
127 | shX = shiftvec[i_shift_offset+XX0]; |
128 | shY = shiftvec[i_shift_offset+YY1]; |
129 | shZ = shiftvec[i_shift_offset+ZZ2]; |
130 | |
131 | /* Load limits for loop over neighbors */ |
132 | j_index_start = jindex[iidx]; |
133 | j_index_end = jindex[iidx+1]; |
134 | |
135 | /* Get outer coordinate index */ |
136 | inr = iinr[iidx]; |
137 | i_coord_offset = DIM3*inr; |
138 | |
139 | /* Load i particle coords and add shift vector */ |
140 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
141 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
142 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
143 | |
144 | fix0 = 0.0; |
145 | fiy0 = 0.0; |
146 | fiz0 = 0.0; |
147 | |
148 | /* Load parameters for i particles */ |
149 | iq0 = facel*charge[inr+0]; |
150 | vdwioffset0 = 3*nvdwtype*vdwtype[inr+0]; |
151 | |
152 | /* Reset potential sums */ |
153 | velecsum = 0.0; |
154 | vvdwsum = 0.0; |
155 | |
156 | /* Start inner kernel loop */ |
157 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
158 | { |
159 | /* Get j neighbor index, and coordinate index */ |
160 | jnr = jjnr[jidx]; |
161 | j_coord_offset = DIM3*jnr; |
162 | |
163 | /* load j atom coordinates */ |
164 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
165 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
166 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
167 | |
168 | /* Calculate displacement vector */ |
169 | dx00 = ix0 - jx0; |
170 | dy00 = iy0 - jy0; |
171 | dz00 = iz0 - jz0; |
172 | |
173 | /* Calculate squared distance and things based on it */ |
174 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
175 | |
176 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
177 | |
178 | rinvsq00 = rinv00*rinv00; |
179 | |
180 | /* Load parameters for j particles */ |
181 | jq0 = charge[jnr+0]; |
182 | vdwjidx0 = 3*vdwtype[jnr+0]; |
183 | |
184 | /************************** |
185 | * CALCULATE INTERACTIONS * |
186 | **************************/ |
187 | |
188 | if (rsq00<rcutoff2) |
189 | { |
190 | |
191 | r00 = rsq00*rinv00; |
192 | |
193 | qq00 = iq0*jq0; |
194 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
195 | cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
196 | cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2]; |
197 | |
198 | /* REACTION-FIELD ELECTROSTATICS */ |
199 | velec = qq00*(rinv00+krf*rsq00-crf); |
200 | felec = qq00*(rinv00*rinvsq00-krf2); |
201 | |
202 | /* BUCKINGHAM DISPERSION/REPULSION */ |
203 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
204 | vvdw6 = c6_00*rinvsix; |
205 | br = cexp2_00*r00; |
206 | vvdwexp = cexp1_00*exp(-br); |
207 | vvdw = vvdwexp - vvdw6*(1.0/6.0); |
208 | fvdw = (br*vvdwexp-vvdw6)*rinvsq00; |
209 | |
210 | d = r00-rswitch; |
211 | d = (d>0.0) ? d : 0.0; |
212 | d2 = d*d; |
213 | sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5)); |
214 | |
215 | dsw = d2*(swF2+d*(swF3+d*swF4)); |
216 | |
217 | /* Evaluate switch function */ |
218 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
219 | fvdw = fvdw*sw - rinv00*vvdw*dsw; |
220 | vvdw *= sw; |
221 | |
222 | /* Update potential sums from outer loop */ |
223 | velecsum += velec; |
224 | vvdwsum += vvdw; |
225 | |
226 | fscal = felec+fvdw; |
227 | |
228 | /* Calculate temporary vectorial force */ |
229 | tx = fscal*dx00; |
230 | ty = fscal*dy00; |
231 | tz = fscal*dz00; |
232 | |
233 | /* Update vectorial force */ |
234 | fix0 += tx; |
235 | fiy0 += ty; |
236 | fiz0 += tz; |
237 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
238 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
239 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
240 | |
241 | } |
242 | |
243 | /* Inner loop uses 89 flops */ |
244 | } |
245 | /* End of innermost loop */ |
246 | |
247 | tx = ty = tz = 0; |
248 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
249 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
250 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
251 | tx += fix0; |
252 | ty += fiy0; |
253 | tz += fiz0; |
254 | fshift[i_shift_offset+XX0] += tx; |
255 | fshift[i_shift_offset+YY1] += ty; |
256 | fshift[i_shift_offset+ZZ2] += tz; |
257 | |
258 | ggid = gid[iidx]; |
259 | /* Update potential energies */ |
260 | kernel_data->energygrp_elec[ggid] += velecsum; |
261 | kernel_data->energygrp_vdw[ggid] += vvdwsum; |
262 | |
263 | /* Increment number of inner iterations */ |
264 | inneriter += j_index_end - j_index_start; |
265 | |
266 | /* Outer loop uses 15 flops */ |
267 | } |
268 | |
269 | /* Increment number of outer iterations */ |
270 | outeriter += nri; |
271 | |
272 | /* Update outer/inner flops */ |
273 | |
274 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*15 + inneriter*89)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_VF] += outeriter*15 + inneriter *89; |
275 | } |
276 | /* |
277 | * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwBhamSw_GeomP1P1_F_c |
278 | * Electrostatics interaction: ReactionField |
279 | * VdW interaction: Buckingham |
280 | * Geometry: Particle-Particle |
281 | * Calculate force/pot: Force |
282 | */ |
283 | void |
284 | nb_kernel_ElecRFCut_VdwBhamSw_GeomP1P1_F_c |
285 | (t_nblist * gmx_restrict__restrict nlist, |
286 | rvec * gmx_restrict__restrict xx, |
287 | rvec * gmx_restrict__restrict ff, |
288 | t_forcerec * gmx_restrict__restrict fr, |
289 | t_mdatoms * gmx_restrict__restrict mdatoms, |
290 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
291 | t_nrnb * gmx_restrict__restrict nrnb) |
292 | { |
293 | int i_shift_offset,i_coord_offset,j_coord_offset; |
294 | int j_index_start,j_index_end; |
295 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
296 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
297 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
298 | real *shiftvec,*fshift,*x,*f; |
299 | int vdwioffset0; |
300 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
301 | int vdwjidx0; |
302 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
303 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
304 | real velec,felec,velecsum,facel,crf,krf,krf2; |
305 | real *charge; |
306 | int nvdwtype; |
307 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
308 | int *vdwtype; |
309 | real *vdwparam; |
310 | real rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw; |
311 | |
312 | x = xx[0]; |
313 | f = ff[0]; |
314 | |
315 | nri = nlist->nri; |
316 | iinr = nlist->iinr; |
317 | jindex = nlist->jindex; |
318 | jjnr = nlist->jjnr; |
319 | shiftidx = nlist->shift; |
320 | gid = nlist->gid; |
321 | shiftvec = fr->shift_vec[0]; |
322 | fshift = fr->fshift[0]; |
323 | facel = fr->epsfac; |
324 | charge = mdatoms->chargeA; |
325 | krf = fr->ic->k_rf; |
326 | krf2 = krf*2.0; |
327 | crf = fr->ic->c_rf; |
Value stored to 'crf' is never read | |
328 | nvdwtype = fr->ntype; |
329 | vdwparam = fr->nbfp; |
330 | vdwtype = mdatoms->typeA; |
331 | |
332 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
333 | rcutoff = fr->rcoulomb; |
334 | rcutoff2 = rcutoff*rcutoff; |
335 | |
336 | rswitch = fr->rvdw_switch; |
337 | /* Setup switch parameters */ |
338 | d = rcutoff-rswitch; |
339 | swV3 = -10.0/(d*d*d); |
340 | swV4 = 15.0/(d*d*d*d); |
341 | swV5 = -6.0/(d*d*d*d*d); |
342 | swF2 = -30.0/(d*d*d); |
343 | swF3 = 60.0/(d*d*d*d); |
344 | swF4 = -30.0/(d*d*d*d*d); |
345 | |
346 | outeriter = 0; |
347 | inneriter = 0; |
348 | |
349 | /* Start outer loop over neighborlists */ |
350 | for(iidx=0; iidx<nri; iidx++) |
351 | { |
352 | /* Load shift vector for this list */ |
353 | i_shift_offset = DIM3*shiftidx[iidx]; |
354 | shX = shiftvec[i_shift_offset+XX0]; |
355 | shY = shiftvec[i_shift_offset+YY1]; |
356 | shZ = shiftvec[i_shift_offset+ZZ2]; |
357 | |
358 | /* Load limits for loop over neighbors */ |
359 | j_index_start = jindex[iidx]; |
360 | j_index_end = jindex[iidx+1]; |
361 | |
362 | /* Get outer coordinate index */ |
363 | inr = iinr[iidx]; |
364 | i_coord_offset = DIM3*inr; |
365 | |
366 | /* Load i particle coords and add shift vector */ |
367 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
368 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
369 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
370 | |
371 | fix0 = 0.0; |
372 | fiy0 = 0.0; |
373 | fiz0 = 0.0; |
374 | |
375 | /* Load parameters for i particles */ |
376 | iq0 = facel*charge[inr+0]; |
377 | vdwioffset0 = 3*nvdwtype*vdwtype[inr+0]; |
378 | |
379 | /* Start inner kernel loop */ |
380 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
381 | { |
382 | /* Get j neighbor index, and coordinate index */ |
383 | jnr = jjnr[jidx]; |
384 | j_coord_offset = DIM3*jnr; |
385 | |
386 | /* load j atom coordinates */ |
387 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
388 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
389 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
390 | |
391 | /* Calculate displacement vector */ |
392 | dx00 = ix0 - jx0; |
393 | dy00 = iy0 - jy0; |
394 | dz00 = iz0 - jz0; |
395 | |
396 | /* Calculate squared distance and things based on it */ |
397 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
398 | |
399 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
400 | |
401 | rinvsq00 = rinv00*rinv00; |
402 | |
403 | /* Load parameters for j particles */ |
404 | jq0 = charge[jnr+0]; |
405 | vdwjidx0 = 3*vdwtype[jnr+0]; |
406 | |
407 | /************************** |
408 | * CALCULATE INTERACTIONS * |
409 | **************************/ |
410 | |
411 | if (rsq00<rcutoff2) |
412 | { |
413 | |
414 | r00 = rsq00*rinv00; |
415 | |
416 | qq00 = iq0*jq0; |
417 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
418 | cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
419 | cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2]; |
420 | |
421 | /* REACTION-FIELD ELECTROSTATICS */ |
422 | felec = qq00*(rinv00*rinvsq00-krf2); |
423 | |
424 | /* BUCKINGHAM DISPERSION/REPULSION */ |
425 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
426 | vvdw6 = c6_00*rinvsix; |
427 | br = cexp2_00*r00; |
428 | vvdwexp = cexp1_00*exp(-br); |
429 | vvdw = vvdwexp - vvdw6*(1.0/6.0); |
430 | fvdw = (br*vvdwexp-vvdw6)*rinvsq00; |
431 | |
432 | d = r00-rswitch; |
433 | d = (d>0.0) ? d : 0.0; |
434 | d2 = d*d; |
435 | sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5)); |
436 | |
437 | dsw = d2*(swF2+d*(swF3+d*swF4)); |
438 | |
439 | /* Evaluate switch function */ |
440 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
441 | fvdw = fvdw*sw - rinv00*vvdw*dsw; |
442 | |
443 | fscal = felec+fvdw; |
444 | |
445 | /* Calculate temporary vectorial force */ |
446 | tx = fscal*dx00; |
447 | ty = fscal*dy00; |
448 | tz = fscal*dz00; |
449 | |
450 | /* Update vectorial force */ |
451 | fix0 += tx; |
452 | fiy0 += ty; |
453 | fiz0 += tz; |
454 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
455 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
456 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
457 | |
458 | } |
459 | |
460 | /* Inner loop uses 82 flops */ |
461 | } |
462 | /* End of innermost loop */ |
463 | |
464 | tx = ty = tz = 0; |
465 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
466 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
467 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
468 | tx += fix0; |
469 | ty += fiy0; |
470 | tz += fiz0; |
471 | fshift[i_shift_offset+XX0] += tx; |
472 | fshift[i_shift_offset+YY1] += ty; |
473 | fshift[i_shift_offset+ZZ2] += tz; |
474 | |
475 | /* Increment number of inner iterations */ |
476 | inneriter += j_index_end - j_index_start; |
477 | |
478 | /* Outer loop uses 13 flops */ |
479 | } |
480 | |
481 | /* Increment number of outer iterations */ |
482 | outeriter += nri; |
483 | |
484 | /* Update outer/inner flops */ |
485 | |
486 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*13 + inneriter*82)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_F] += outeriter*13 + inneriter *82; |
487 | } |