Bug Summary

File:gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecNone_VdwLJ_GeomP1P1_c.c
Location:line 263, 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
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13 *
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16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
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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_VdwLJ_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_VdwLJ_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 = 2*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 rinvsq00 = 1.0/rsq00;
153
154 /* Load parameters for j particles */
155 vdwjidx0 = 2*vdwtype[jnr+0];
156
157 /**************************
158 * CALCULATE INTERACTIONS *
159 **************************/
160
161 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
162 c12_00 = vdwparam[vdwioffset0+vdwjidx0+1];
163
164 /* LENNARD-JONES DISPERSION/REPULSION */
165
166 rinvsix = rinvsq00*rinvsq00*rinvsq00;
167 vvdw6 = c6_00*rinvsix;
168 vvdw12 = c12_00*rinvsix*rinvsix;
169 vvdw = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
170 fvdw = (vvdw12-vvdw6)*rinvsq00;
171
172 /* Update potential sums from outer loop */
173 vvdwsum += vvdw;
174
175 fscal = fvdw;
176
177 /* Calculate temporary vectorial force */
178 tx = fscal*dx00;
179 ty = fscal*dy00;
180 tz = fscal*dz00;
181
182 /* Update vectorial force */
183 fix0 += tx;
184 fiy0 += ty;
185 fiz0 += tz;
186 f[j_coord_offset+DIM3*0+XX0] -= tx;
187 f[j_coord_offset+DIM3*0+YY1] -= ty;
188 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
189
190 /* Inner loop uses 32 flops */
191 }
192 /* End of innermost loop */
193
194 tx = ty = tz = 0;
195 f[i_coord_offset+DIM3*0+XX0] += fix0;
196 f[i_coord_offset+DIM3*0+YY1] += fiy0;
197 f[i_coord_offset+DIM3*0+ZZ2] += fiz0;
198 tx += fix0;
199 ty += fiy0;
200 tz += fiz0;
201 fshift[i_shift_offset+XX0] += tx;
202 fshift[i_shift_offset+YY1] += ty;
203 fshift[i_shift_offset+ZZ2] += tz;
204
205 ggid = gid[iidx];
206 /* Update potential energies */
207 kernel_data->energygrp_vdw[ggid] += vvdwsum;
208
209 /* Increment number of inner iterations */
210 inneriter += j_index_end - j_index_start;
211
212 /* Outer loop uses 13 flops */
213 }
214
215 /* Increment number of outer iterations */
216 outeriter += nri;
217
218 /* Update outer/inner flops */
219
220 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*13 + inneriter*32)(nrnb)->n[eNR_NBKERNEL_VDW_VF] += outeriter*13 + inneriter
*32;
221}
222/*
223 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwLJ_GeomP1P1_F_c
224 * Electrostatics interaction: None
225 * VdW interaction: LennardJones
226 * Geometry: Particle-Particle
227 * Calculate force/pot: Force
228 */
229void
230nb_kernel_ElecNone_VdwLJ_GeomP1P1_F_c
231 (t_nblist * gmx_restrict__restrict nlist,
232 rvec * gmx_restrict__restrict xx,
233 rvec * gmx_restrict__restrict ff,
234 t_forcerec * gmx_restrict__restrict fr,
235 t_mdatoms * gmx_restrict__restrict mdatoms,
236 nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data,
237 t_nrnb * gmx_restrict__restrict nrnb)
238{
239 int i_shift_offset,i_coord_offset,j_coord_offset;
240 int j_index_start,j_index_end;
241 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
242 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
243 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
244 real *shiftvec,*fshift,*x,*f;
245 int vdwioffset0;
246 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
247 int vdwjidx0;
248 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
249 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
250 int nvdwtype;
251 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
252 int *vdwtype;
253 real *vdwparam;
254
255 x = xx[0];
256 f = ff[0];
257
258 nri = nlist->nri;
259 iinr = nlist->iinr;
260 jindex = nlist->jindex;
261 jjnr = nlist->jjnr;
262 shiftidx = nlist->shift;
263 gid = nlist->gid;
Value stored to 'gid' is never read
264 shiftvec = fr->shift_vec[0];
265 fshift = fr->fshift[0];
266 nvdwtype = fr->ntype;
267 vdwparam = fr->nbfp;
268 vdwtype = mdatoms->typeA;
269
270 outeriter = 0;
271 inneriter = 0;
272
273 /* Start outer loop over neighborlists */
274 for(iidx=0; iidx<nri; iidx++)
275 {
276 /* Load shift vector for this list */
277 i_shift_offset = DIM3*shiftidx[iidx];
278 shX = shiftvec[i_shift_offset+XX0];
279 shY = shiftvec[i_shift_offset+YY1];
280 shZ = shiftvec[i_shift_offset+ZZ2];
281
282 /* Load limits for loop over neighbors */
283 j_index_start = jindex[iidx];
284 j_index_end = jindex[iidx+1];
285
286 /* Get outer coordinate index */
287 inr = iinr[iidx];
288 i_coord_offset = DIM3*inr;
289
290 /* Load i particle coords and add shift vector */
291 ix0 = shX + x[i_coord_offset+DIM3*0+XX0];
292 iy0 = shY + x[i_coord_offset+DIM3*0+YY1];
293 iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2];
294
295 fix0 = 0.0;
296 fiy0 = 0.0;
297 fiz0 = 0.0;
298
299 /* Load parameters for i particles */
300 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
301
302 /* Start inner kernel loop */
303 for(jidx=j_index_start; jidx<j_index_end; jidx++)
304 {
305 /* Get j neighbor index, and coordinate index */
306 jnr = jjnr[jidx];
307 j_coord_offset = DIM3*jnr;
308
309 /* load j atom coordinates */
310 jx0 = x[j_coord_offset+DIM3*0+XX0];
311 jy0 = x[j_coord_offset+DIM3*0+YY1];
312 jz0 = x[j_coord_offset+DIM3*0+ZZ2];
313
314 /* Calculate displacement vector */
315 dx00 = ix0 - jx0;
316 dy00 = iy0 - jy0;
317 dz00 = iz0 - jz0;
318
319 /* Calculate squared distance and things based on it */
320 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
321
322 rinvsq00 = 1.0/rsq00;
323
324 /* Load parameters for j particles */
325 vdwjidx0 = 2*vdwtype[jnr+0];
326
327 /**************************
328 * CALCULATE INTERACTIONS *
329 **************************/
330
331 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
332 c12_00 = vdwparam[vdwioffset0+vdwjidx0+1];
333
334 /* LENNARD-JONES DISPERSION/REPULSION */
335
336 rinvsix = rinvsq00*rinvsq00*rinvsq00;
337 fvdw = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
338
339 fscal = fvdw;
340
341 /* Calculate temporary vectorial force */
342 tx = fscal*dx00;
343 ty = fscal*dy00;
344 tz = fscal*dz00;
345
346 /* Update vectorial force */
347 fix0 += tx;
348 fiy0 += ty;
349 fiz0 += tz;
350 f[j_coord_offset+DIM3*0+XX0] -= tx;
351 f[j_coord_offset+DIM3*0+YY1] -= ty;
352 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
353
354 /* Inner loop uses 27 flops */
355 }
356 /* End of innermost loop */
357
358 tx = ty = tz = 0;
359 f[i_coord_offset+DIM3*0+XX0] += fix0;
360 f[i_coord_offset+DIM3*0+YY1] += fiy0;
361 f[i_coord_offset+DIM3*0+ZZ2] += fiz0;
362 tx += fix0;
363 ty += fiy0;
364 tz += fiz0;
365 fshift[i_shift_offset+XX0] += tx;
366 fshift[i_shift_offset+YY1] += ty;
367 fshift[i_shift_offset+ZZ2] += tz;
368
369 /* Increment number of inner iterations */
370 inneriter += j_index_end - j_index_start;
371
372 /* Outer loop uses 12 flops */
373 }
374
375 /* Increment number of outer iterations */
376 outeriter += nri;
377
378 /* Update outer/inner flops */
379
380 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*12 + inneriter*27)(nrnb)->n[eNR_NBKERNEL_VDW_F] += outeriter*12 + inneriter*
27;
381}