Bug Summary

File:gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecNone_VdwBham_GeomP1P1_c.c
Location:line 268, column 5
Description:Value stored to 'gid' is never read

Annotated Source Code

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
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
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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_ElecNone_VdwBham_GeomP1P1_VF_c
51 * Electrostatics interaction: None
52 * VdW interaction: Buckingham
53 * Geometry: Particle-Particle
54 * Calculate force/pot: PotentialAndForce
55 */
56void
57nb_kernel_ElecNone_VdwBham_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 int nvdwtype;
78 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
79 int *vdwtype;
80 real *vdwparam;
81
82 x = xx[0];
83 f = ff[0];
84
85 nri = nlist->nri;
86 iinr = nlist->iinr;
87 jindex = nlist->jindex;
88 jjnr = nlist->jjnr;
89 shiftidx = nlist->shift;
90 gid = nlist->gid;
91 shiftvec = fr->shift_vec[0];
92 fshift = fr->fshift[0];
93 nvdwtype = fr->ntype;
94 vdwparam = fr->nbfp;
95 vdwtype = mdatoms->typeA;
96
97 outeriter = 0;
98 inneriter = 0;
99
100 /* Start outer loop over neighborlists */
101 for(iidx=0; iidx<nri; iidx++)
102 {
103 /* Load shift vector for this list */
104 i_shift_offset = DIM3*shiftidx[iidx];
105 shX = shiftvec[i_shift_offset+XX0];
106 shY = shiftvec[i_shift_offset+YY1];
107 shZ = shiftvec[i_shift_offset+ZZ2];
108
109 /* Load limits for loop over neighbors */
110 j_index_start = jindex[iidx];
111 j_index_end = jindex[iidx+1];
112
113 /* Get outer coordinate index */
114 inr = iinr[iidx];
115 i_coord_offset = DIM3*inr;
116
117 /* Load i particle coords and add shift vector */
118 ix0 = shX + x[i_coord_offset+DIM3*0+XX0];
119 iy0 = shY + x[i_coord_offset+DIM3*0+YY1];
120 iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2];
121
122 fix0 = 0.0;
123 fiy0 = 0.0;
124 fiz0 = 0.0;
125
126 /* Load parameters for i particles */
127 vdwioffset0 = 3*nvdwtype*vdwtype[inr+0];
128
129 /* Reset potential sums */
130 vvdwsum = 0.0;
131
132 /* Start inner kernel loop */
133 for(jidx=j_index_start; jidx<j_index_end; jidx++)
134 {
135 /* Get j neighbor index, and coordinate index */
136 jnr = jjnr[jidx];
137 j_coord_offset = DIM3*jnr;
138
139 /* load j atom coordinates */
140 jx0 = x[j_coord_offset+DIM3*0+XX0];
141 jy0 = x[j_coord_offset+DIM3*0+YY1];
142 jz0 = x[j_coord_offset+DIM3*0+ZZ2];
143
144 /* Calculate displacement vector */
145 dx00 = ix0 - jx0;
146 dy00 = iy0 - jy0;
147 dz00 = iz0 - jz0;
148
149 /* Calculate squared distance and things based on it */
150 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
151
152 rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00);
153
154 rinvsq00 = rinv00*rinv00;
155
156 /* Load parameters for j particles */
157 vdwjidx0 = 3*vdwtype[jnr+0];
158
159 /**************************
160 * CALCULATE INTERACTIONS *
161 **************************/
162
163 r00 = rsq00*rinv00;
164
165 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
166 cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1];
167 cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2];
168
169 /* BUCKINGHAM DISPERSION/REPULSION */
170 rinvsix = rinvsq00*rinvsq00*rinvsq00;
171 vvdw6 = c6_00*rinvsix;
172 br = cexp2_00*r00;
173 vvdwexp = cexp1_00*exp(-br);
174 vvdw = vvdwexp - vvdw6*(1.0/6.0);
175 fvdw = (br*vvdwexp-vvdw6)*rinvsq00;
176
177 /* Update potential sums from outer loop */
178 vvdwsum += vvdw;
179
180 fscal = fvdw;
181
182 /* Calculate temporary vectorial force */
183 tx = fscal*dx00;
184 ty = fscal*dy00;
185 tz = fscal*dz00;
186
187 /* Update vectorial force */
188 fix0 += tx;
189 fiy0 += ty;
190 fiz0 += tz;
191 f[j_coord_offset+DIM3*0+XX0] -= tx;
192 f[j_coord_offset+DIM3*0+YY1] -= ty;
193 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
194
195 /* Inner loop uses 61 flops */
196 }
197 /* End of innermost loop */
198
199 tx = ty = tz = 0;
200 f[i_coord_offset+DIM3*0+XX0] += fix0;
201 f[i_coord_offset+DIM3*0+YY1] += fiy0;
202 f[i_coord_offset+DIM3*0+ZZ2] += fiz0;
203 tx += fix0;
204 ty += fiy0;
205 tz += fiz0;
206 fshift[i_shift_offset+XX0] += tx;
207 fshift[i_shift_offset+YY1] += ty;
208 fshift[i_shift_offset+ZZ2] += tz;
209
210 ggid = gid[iidx];
211 /* Update potential energies */
212 kernel_data->energygrp_vdw[ggid] += vvdwsum;
213
214 /* Increment number of inner iterations */
215 inneriter += j_index_end - j_index_start;
216
217 /* Outer loop uses 13 flops */
218 }
219
220 /* Increment number of outer iterations */
221 outeriter += nri;
222
223 /* Update outer/inner flops */
224
225 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*13 + inneriter*61)(nrnb)->n[eNR_NBKERNEL_VDW_VF] += outeriter*13 + inneriter
*61;
226}
227/*
228 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwBham_GeomP1P1_F_c
229 * Electrostatics interaction: None
230 * VdW interaction: Buckingham
231 * Geometry: Particle-Particle
232 * Calculate force/pot: Force
233 */
234void
235nb_kernel_ElecNone_VdwBham_GeomP1P1_F_c
236 (t_nblist * gmx_restrict__restrict nlist,
237 rvec * gmx_restrict__restrict xx,
238 rvec * gmx_restrict__restrict ff,
239 t_forcerec * gmx_restrict__restrict fr,
240 t_mdatoms * gmx_restrict__restrict mdatoms,
241 nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data,
242 t_nrnb * gmx_restrict__restrict nrnb)
243{
244 int i_shift_offset,i_coord_offset,j_coord_offset;
245 int j_index_start,j_index_end;
246 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
247 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
248 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
249 real *shiftvec,*fshift,*x,*f;
250 int vdwioffset0;
251 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
252 int vdwjidx0;
253 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
254 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
255 int nvdwtype;
256 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
257 int *vdwtype;
258 real *vdwparam;
259
260 x = xx[0];
261 f = ff[0];
262
263 nri = nlist->nri;
264 iinr = nlist->iinr;
265 jindex = nlist->jindex;
266 jjnr = nlist->jjnr;
267 shiftidx = nlist->shift;
268 gid = nlist->gid;
Value stored to 'gid' is never read
269 shiftvec = fr->shift_vec[0];
270 fshift = fr->fshift[0];
271 nvdwtype = fr->ntype;
272 vdwparam = fr->nbfp;
273 vdwtype = mdatoms->typeA;
274
275 outeriter = 0;
276 inneriter = 0;
277
278 /* Start outer loop over neighborlists */
279 for(iidx=0; iidx<nri; iidx++)
280 {
281 /* Load shift vector for this list */
282 i_shift_offset = DIM3*shiftidx[iidx];
283 shX = shiftvec[i_shift_offset+XX0];
284 shY = shiftvec[i_shift_offset+YY1];
285 shZ = shiftvec[i_shift_offset+ZZ2];
286
287 /* Load limits for loop over neighbors */
288 j_index_start = jindex[iidx];
289 j_index_end = jindex[iidx+1];
290
291 /* Get outer coordinate index */
292 inr = iinr[iidx];
293 i_coord_offset = DIM3*inr;
294
295 /* Load i particle coords and add shift vector */
296 ix0 = shX + x[i_coord_offset+DIM3*0+XX0];
297 iy0 = shY + x[i_coord_offset+DIM3*0+YY1];
298 iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2];
299
300 fix0 = 0.0;
301 fiy0 = 0.0;
302 fiz0 = 0.0;
303
304 /* Load parameters for i particles */
305 vdwioffset0 = 3*nvdwtype*vdwtype[inr+0];
306
307 /* Start inner kernel loop */
308 for(jidx=j_index_start; jidx<j_index_end; jidx++)
309 {
310 /* Get j neighbor index, and coordinate index */
311 jnr = jjnr[jidx];
312 j_coord_offset = DIM3*jnr;
313
314 /* load j atom coordinates */
315 jx0 = x[j_coord_offset+DIM3*0+XX0];
316 jy0 = x[j_coord_offset+DIM3*0+YY1];
317 jz0 = x[j_coord_offset+DIM3*0+ZZ2];
318
319 /* Calculate displacement vector */
320 dx00 = ix0 - jx0;
321 dy00 = iy0 - jy0;
322 dz00 = iz0 - jz0;
323
324 /* Calculate squared distance and things based on it */
325 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
326
327 rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00);
328
329 rinvsq00 = rinv00*rinv00;
330
331 /* Load parameters for j particles */
332 vdwjidx0 = 3*vdwtype[jnr+0];
333
334 /**************************
335 * CALCULATE INTERACTIONS *
336 **************************/
337
338 r00 = rsq00*rinv00;
339
340 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
341 cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1];
342 cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2];
343
344 /* BUCKINGHAM DISPERSION/REPULSION */
345 rinvsix = rinvsq00*rinvsq00*rinvsq00;
346 vvdw6 = c6_00*rinvsix;
347 br = cexp2_00*r00;
348 vvdwexp = cexp1_00*exp(-br);
349 fvdw = (br*vvdwexp-vvdw6)*rinvsq00;
350
351 fscal = fvdw;
352
353 /* Calculate temporary vectorial force */
354 tx = fscal*dx00;
355 ty = fscal*dy00;
356 tz = fscal*dz00;
357
358 /* Update vectorial force */
359 fix0 += tx;
360 fiy0 += ty;
361 fiz0 += tz;
362 f[j_coord_offset+DIM3*0+XX0] -= tx;
363 f[j_coord_offset+DIM3*0+YY1] -= ty;
364 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
365
366 /* Inner loop uses 58 flops */
367 }
368 /* End of innermost loop */
369
370 tx = ty = tz = 0;
371 f[i_coord_offset+DIM3*0+XX0] += fix0;
372 f[i_coord_offset+DIM3*0+YY1] += fiy0;
373 f[i_coord_offset+DIM3*0+ZZ2] += fiz0;
374 tx += fix0;
375 ty += fiy0;
376 tz += fiz0;
377 fshift[i_shift_offset+XX0] += tx;
378 fshift[i_shift_offset+YY1] += ty;
379 fshift[i_shift_offset+ZZ2] += tz;
380
381 /* Increment number of inner iterations */
382 inneriter += j_index_end - j_index_start;
383
384 /* Outer loop uses 12 flops */
385 }
386
387 /* Increment number of outer iterations */
388 outeriter += nri;
389
390 /* Update outer/inner flops */
391
392 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*12 + inneriter*58)(nrnb)->n[eNR_NBKERNEL_VDW_F] += outeriter*12 + inneriter*
58;
393}