Bug Summary

File:gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecNone_VdwLJSh_GeomP1P1_c.c
Location:line 274, 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
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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 *
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31 *
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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_VdwLJSh_GeomP1P1_VF_c
51 * Electrostatics interaction: None
52 * VdW interaction: LennardJones
53 * Geometry: Particle-Particle
54 * Calculate force/pot: PotentialAndForce
55 */
56void
57nb_kernel_ElecNone_VdwLJSh_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 rcutoff = fr->rvdw;
98 rcutoff2 = rcutoff*rcutoff;
99
100 sh_vdw_invrcut6 = fr->ic->sh_invrc6;
101 rvdw = fr->rvdw;
102
103 outeriter = 0;
104 inneriter = 0;
105
106 /* Start outer loop over neighborlists */
107 for(iidx=0; iidx<nri; iidx++)
108 {
109 /* Load shift vector for this list */
110 i_shift_offset = DIM3*shiftidx[iidx];
111 shX = shiftvec[i_shift_offset+XX0];
112 shY = shiftvec[i_shift_offset+YY1];
113 shZ = shiftvec[i_shift_offset+ZZ2];
114
115 /* Load limits for loop over neighbors */
116 j_index_start = jindex[iidx];
117 j_index_end = jindex[iidx+1];
118
119 /* Get outer coordinate index */
120 inr = iinr[iidx];
121 i_coord_offset = DIM3*inr;
122
123 /* Load i particle coords and add shift vector */
124 ix0 = shX + x[i_coord_offset+DIM3*0+XX0];
125 iy0 = shY + x[i_coord_offset+DIM3*0+YY1];
126 iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2];
127
128 fix0 = 0.0;
129 fiy0 = 0.0;
130 fiz0 = 0.0;
131
132 /* Load parameters for i particles */
133 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
134
135 /* Reset potential sums */
136 vvdwsum = 0.0;
137
138 /* Start inner kernel loop */
139 for(jidx=j_index_start; jidx<j_index_end; jidx++)
140 {
141 /* Get j neighbor index, and coordinate index */
142 jnr = jjnr[jidx];
143 j_coord_offset = DIM3*jnr;
144
145 /* load j atom coordinates */
146 jx0 = x[j_coord_offset+DIM3*0+XX0];
147 jy0 = x[j_coord_offset+DIM3*0+YY1];
148 jz0 = x[j_coord_offset+DIM3*0+ZZ2];
149
150 /* Calculate displacement vector */
151 dx00 = ix0 - jx0;
152 dy00 = iy0 - jy0;
153 dz00 = iz0 - jz0;
154
155 /* Calculate squared distance and things based on it */
156 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
157
158 rinvsq00 = 1.0/rsq00;
159
160 /* Load parameters for j particles */
161 vdwjidx0 = 2*vdwtype[jnr+0];
162
163 /**************************
164 * CALCULATE INTERACTIONS *
165 **************************/
166
167 if (rsq00<rcutoff2)
168 {
169
170 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
171 c12_00 = vdwparam[vdwioffset0+vdwjidx0+1];
172
173 /* LENNARD-JONES DISPERSION/REPULSION */
174
175 rinvsix = rinvsq00*rinvsq00*rinvsq00;
176 vvdw6 = c6_00*rinvsix;
177 vvdw12 = c12_00*rinvsix*rinvsix;
178 vvdw = (vvdw12 - c12_00*sh_vdw_invrcut6*sh_vdw_invrcut6)*(1.0/12.0) - (vvdw6 - c6_00*sh_vdw_invrcut6)*(1.0/6.0);
179 fvdw = (vvdw12-vvdw6)*rinvsq00;
180
181 /* Update potential sums from outer loop */
182 vvdwsum += vvdw;
183
184 fscal = fvdw;
185
186 /* Calculate temporary vectorial force */
187 tx = fscal*dx00;
188 ty = fscal*dy00;
189 tz = fscal*dz00;
190
191 /* Update vectorial force */
192 fix0 += tx;
193 fiy0 += ty;
194 fiz0 += tz;
195 f[j_coord_offset+DIM3*0+XX0] -= tx;
196 f[j_coord_offset+DIM3*0+YY1] -= ty;
197 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
198
199 }
200
201 /* Inner loop uses 37 flops */
202 }
203 /* End of innermost loop */
204
205 tx = ty = tz = 0;
206 f[i_coord_offset+DIM3*0+XX0] += fix0;
207 f[i_coord_offset+DIM3*0+YY1] += fiy0;
208 f[i_coord_offset+DIM3*0+ZZ2] += fiz0;
209 tx += fix0;
210 ty += fiy0;
211 tz += fiz0;
212 fshift[i_shift_offset+XX0] += tx;
213 fshift[i_shift_offset+YY1] += ty;
214 fshift[i_shift_offset+ZZ2] += tz;
215
216 ggid = gid[iidx];
217 /* Update potential energies */
218 kernel_data->energygrp_vdw[ggid] += vvdwsum;
219
220 /* Increment number of inner iterations */
221 inneriter += j_index_end - j_index_start;
222
223 /* Outer loop uses 13 flops */
224 }
225
226 /* Increment number of outer iterations */
227 outeriter += nri;
228
229 /* Update outer/inner flops */
230
231 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*13 + inneriter*37)(nrnb)->n[eNR_NBKERNEL_VDW_VF] += outeriter*13 + inneriter
*37;
232}
233/*
234 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwLJSh_GeomP1P1_F_c
235 * Electrostatics interaction: None
236 * VdW interaction: LennardJones
237 * Geometry: Particle-Particle
238 * Calculate force/pot: Force
239 */
240void
241nb_kernel_ElecNone_VdwLJSh_GeomP1P1_F_c
242 (t_nblist * gmx_restrict__restrict nlist,
243 rvec * gmx_restrict__restrict xx,
244 rvec * gmx_restrict__restrict ff,
245 t_forcerec * gmx_restrict__restrict fr,
246 t_mdatoms * gmx_restrict__restrict mdatoms,
247 nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data,
248 t_nrnb * gmx_restrict__restrict nrnb)
249{
250 int i_shift_offset,i_coord_offset,j_coord_offset;
251 int j_index_start,j_index_end;
252 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
253 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
254 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
255 real *shiftvec,*fshift,*x,*f;
256 int vdwioffset0;
257 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
258 int vdwjidx0;
259 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
260 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
261 int nvdwtype;
262 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
263 int *vdwtype;
264 real *vdwparam;
265
266 x = xx[0];
267 f = ff[0];
268
269 nri = nlist->nri;
270 iinr = nlist->iinr;
271 jindex = nlist->jindex;
272 jjnr = nlist->jjnr;
273 shiftidx = nlist->shift;
274 gid = nlist->gid;
Value stored to 'gid' is never read
275 shiftvec = fr->shift_vec[0];
276 fshift = fr->fshift[0];
277 nvdwtype = fr->ntype;
278 vdwparam = fr->nbfp;
279 vdwtype = mdatoms->typeA;
280
281 rcutoff = fr->rvdw;
282 rcutoff2 = rcutoff*rcutoff;
283
284 sh_vdw_invrcut6 = fr->ic->sh_invrc6;
285 rvdw = fr->rvdw;
286
287 outeriter = 0;
288 inneriter = 0;
289
290 /* Start outer loop over neighborlists */
291 for(iidx=0; iidx<nri; iidx++)
292 {
293 /* Load shift vector for this list */
294 i_shift_offset = DIM3*shiftidx[iidx];
295 shX = shiftvec[i_shift_offset+XX0];
296 shY = shiftvec[i_shift_offset+YY1];
297 shZ = shiftvec[i_shift_offset+ZZ2];
298
299 /* Load limits for loop over neighbors */
300 j_index_start = jindex[iidx];
301 j_index_end = jindex[iidx+1];
302
303 /* Get outer coordinate index */
304 inr = iinr[iidx];
305 i_coord_offset = DIM3*inr;
306
307 /* Load i particle coords and add shift vector */
308 ix0 = shX + x[i_coord_offset+DIM3*0+XX0];
309 iy0 = shY + x[i_coord_offset+DIM3*0+YY1];
310 iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2];
311
312 fix0 = 0.0;
313 fiy0 = 0.0;
314 fiz0 = 0.0;
315
316 /* Load parameters for i particles */
317 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
318
319 /* Start inner kernel loop */
320 for(jidx=j_index_start; jidx<j_index_end; jidx++)
321 {
322 /* Get j neighbor index, and coordinate index */
323 jnr = jjnr[jidx];
324 j_coord_offset = DIM3*jnr;
325
326 /* load j atom coordinates */
327 jx0 = x[j_coord_offset+DIM3*0+XX0];
328 jy0 = x[j_coord_offset+DIM3*0+YY1];
329 jz0 = x[j_coord_offset+DIM3*0+ZZ2];
330
331 /* Calculate displacement vector */
332 dx00 = ix0 - jx0;
333 dy00 = iy0 - jy0;
334 dz00 = iz0 - jz0;
335
336 /* Calculate squared distance and things based on it */
337 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
338
339 rinvsq00 = 1.0/rsq00;
340
341 /* Load parameters for j particles */
342 vdwjidx0 = 2*vdwtype[jnr+0];
343
344 /**************************
345 * CALCULATE INTERACTIONS *
346 **************************/
347
348 if (rsq00<rcutoff2)
349 {
350
351 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
352 c12_00 = vdwparam[vdwioffset0+vdwjidx0+1];
353
354 /* LENNARD-JONES DISPERSION/REPULSION */
355
356 rinvsix = rinvsq00*rinvsq00*rinvsq00;
357 fvdw = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
358
359 fscal = fvdw;
360
361 /* Calculate temporary vectorial force */
362 tx = fscal*dx00;
363 ty = fscal*dy00;
364 tz = fscal*dz00;
365
366 /* Update vectorial force */
367 fix0 += tx;
368 fiy0 += ty;
369 fiz0 += tz;
370 f[j_coord_offset+DIM3*0+XX0] -= tx;
371 f[j_coord_offset+DIM3*0+YY1] -= ty;
372 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
373
374 }
375
376 /* Inner loop uses 27 flops */
377 }
378 /* End of innermost loop */
379
380 tx = ty = tz = 0;
381 f[i_coord_offset+DIM3*0+XX0] += fix0;
382 f[i_coord_offset+DIM3*0+YY1] += fiy0;
383 f[i_coord_offset+DIM3*0+ZZ2] += fiz0;
384 tx += fix0;
385 ty += fiy0;
386 tz += fiz0;
387 fshift[i_shift_offset+XX0] += tx;
388 fshift[i_shift_offset+YY1] += ty;
389 fshift[i_shift_offset+ZZ2] += tz;
390
391 /* Increment number of inner iterations */
392 inneriter += j_index_end - j_index_start;
393
394 /* Outer loop uses 12 flops */
395 }
396
397 /* Increment number of outer iterations */
398 outeriter += nri;
399
400 /* Update outer/inner flops */
401
402 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*12 + inneriter*27)(nrnb)->n[eNR_NBKERNEL_VDW_F] += outeriter*12 + inneriter*
27;
403}