Bug Summary

File:gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCoul_VdwNone_GeomP1P1_c.c
Location:line 255, 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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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_ElecCoul_VdwNone_GeomP1P1_VF_c
51 * Electrostatics interaction: Coulomb
52 * VdW interaction: None
53 * Geometry: Particle-Particle
54 * Calculate force/pot: PotentialAndForce
55 */
56void
57nb_kernel_ElecCoul_VdwNone_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
80 x = xx[0];
81 f = ff[0];
82
83 nri = nlist->nri;
84 iinr = nlist->iinr;
85 jindex = nlist->jindex;
86 jjnr = nlist->jjnr;
87 shiftidx = nlist->shift;
88 gid = nlist->gid;
89 shiftvec = fr->shift_vec[0];
90 fshift = fr->fshift[0];
91 facel = fr->epsfac;
92 charge = mdatoms->chargeA;
93
94 outeriter = 0;
95 inneriter = 0;
96
97 /* Start outer loop over neighborlists */
98 for(iidx=0; iidx<nri; iidx++)
99 {
100 /* Load shift vector for this list */
101 i_shift_offset = DIM3*shiftidx[iidx];
102 shX = shiftvec[i_shift_offset+XX0];
103 shY = shiftvec[i_shift_offset+YY1];
104 shZ = shiftvec[i_shift_offset+ZZ2];
105
106 /* Load limits for loop over neighbors */
107 j_index_start = jindex[iidx];
108 j_index_end = jindex[iidx+1];
109
110 /* Get outer coordinate index */
111 inr = iinr[iidx];
112 i_coord_offset = DIM3*inr;
113
114 /* Load i particle coords and add shift vector */
115 ix0 = shX + x[i_coord_offset+DIM3*0+XX0];
116 iy0 = shY + x[i_coord_offset+DIM3*0+YY1];
117 iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2];
118
119 fix0 = 0.0;
120 fiy0 = 0.0;
121 fiz0 = 0.0;
122
123 /* Load parameters for i particles */
124 iq0 = facel*charge[inr+0];
125
126 /* Reset potential sums */
127 velecsum = 0.0;
128
129 /* Start inner kernel loop */
130 for(jidx=j_index_start; jidx<j_index_end; jidx++)
131 {
132 /* Get j neighbor index, and coordinate index */
133 jnr = jjnr[jidx];
134 j_coord_offset = DIM3*jnr;
135
136 /* load j atom coordinates */
137 jx0 = x[j_coord_offset+DIM3*0+XX0];
138 jy0 = x[j_coord_offset+DIM3*0+YY1];
139 jz0 = x[j_coord_offset+DIM3*0+ZZ2];
140
141 /* Calculate displacement vector */
142 dx00 = ix0 - jx0;
143 dy00 = iy0 - jy0;
144 dz00 = iz0 - jz0;
145
146 /* Calculate squared distance and things based on it */
147 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
148
149 rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00);
150
151 rinvsq00 = rinv00*rinv00;
152
153 /* Load parameters for j particles */
154 jq0 = charge[jnr+0];
155
156 /**************************
157 * CALCULATE INTERACTIONS *
158 **************************/
159
160 qq00 = iq0*jq0;
161
162 /* COULOMB ELECTROSTATICS */
163 velec = qq00*rinv00;
164 felec = velec*rinvsq00;
165
166 /* Update potential sums from outer loop */
167 velecsum += velec;
168
169 fscal = felec;
170
171 /* Calculate temporary vectorial force */
172 tx = fscal*dx00;
173 ty = fscal*dy00;
174 tz = fscal*dz00;
175
176 /* Update vectorial force */
177 fix0 += tx;
178 fiy0 += ty;
179 fiz0 += tz;
180 f[j_coord_offset+DIM3*0+XX0] -= tx;
181 f[j_coord_offset+DIM3*0+YY1] -= ty;
182 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
183
184 /* Inner loop uses 28 flops */
185 }
186 /* End of innermost loop */
187
188 tx = ty = tz = 0;
189 f[i_coord_offset+DIM3*0+XX0] += fix0;
190 f[i_coord_offset+DIM3*0+YY1] += fiy0;
191 f[i_coord_offset+DIM3*0+ZZ2] += fiz0;
192 tx += fix0;
193 ty += fiy0;
194 tz += fiz0;
195 fshift[i_shift_offset+XX0] += tx;
196 fshift[i_shift_offset+YY1] += ty;
197 fshift[i_shift_offset+ZZ2] += tz;
198
199 ggid = gid[iidx];
200 /* Update potential energies */
201 kernel_data->energygrp_elec[ggid] += velecsum;
202
203 /* Increment number of inner iterations */
204 inneriter += j_index_end - j_index_start;
205
206 /* Outer loop uses 14 flops */
207 }
208
209 /* Increment number of outer iterations */
210 outeriter += nri;
211
212 /* Update outer/inner flops */
213
214 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*14 + inneriter*28)(nrnb)->n[eNR_NBKERNEL_ELEC_VF] += outeriter*14 + inneriter
*28;
215}
216/*
217 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomP1P1_F_c
218 * Electrostatics interaction: Coulomb
219 * VdW interaction: None
220 * Geometry: Particle-Particle
221 * Calculate force/pot: Force
222 */
223void
224nb_kernel_ElecCoul_VdwNone_GeomP1P1_F_c
225 (t_nblist * gmx_restrict__restrict nlist,
226 rvec * gmx_restrict__restrict xx,
227 rvec * gmx_restrict__restrict ff,
228 t_forcerec * gmx_restrict__restrict fr,
229 t_mdatoms * gmx_restrict__restrict mdatoms,
230 nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data,
231 t_nrnb * gmx_restrict__restrict nrnb)
232{
233 int i_shift_offset,i_coord_offset,j_coord_offset;
234 int j_index_start,j_index_end;
235 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
236 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
237 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
238 real *shiftvec,*fshift,*x,*f;
239 int vdwioffset0;
240 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
241 int vdwjidx0;
242 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
243 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
244 real velec,felec,velecsum,facel,crf,krf,krf2;
245 real *charge;
246
247 x = xx[0];
248 f = ff[0];
249
250 nri = nlist->nri;
251 iinr = nlist->iinr;
252 jindex = nlist->jindex;
253 jjnr = nlist->jjnr;
254 shiftidx = nlist->shift;
255 gid = nlist->gid;
Value stored to 'gid' is never read
256 shiftvec = fr->shift_vec[0];
257 fshift = fr->fshift[0];
258 facel = fr->epsfac;
259 charge = mdatoms->chargeA;
260
261 outeriter = 0;
262 inneriter = 0;
263
264 /* Start outer loop over neighborlists */
265 for(iidx=0; iidx<nri; iidx++)
266 {
267 /* Load shift vector for this list */
268 i_shift_offset = DIM3*shiftidx[iidx];
269 shX = shiftvec[i_shift_offset+XX0];
270 shY = shiftvec[i_shift_offset+YY1];
271 shZ = shiftvec[i_shift_offset+ZZ2];
272
273 /* Load limits for loop over neighbors */
274 j_index_start = jindex[iidx];
275 j_index_end = jindex[iidx+1];
276
277 /* Get outer coordinate index */
278 inr = iinr[iidx];
279 i_coord_offset = DIM3*inr;
280
281 /* Load i particle coords and add shift vector */
282 ix0 = shX + x[i_coord_offset+DIM3*0+XX0];
283 iy0 = shY + x[i_coord_offset+DIM3*0+YY1];
284 iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2];
285
286 fix0 = 0.0;
287 fiy0 = 0.0;
288 fiz0 = 0.0;
289
290 /* Load parameters for i particles */
291 iq0 = facel*charge[inr+0];
292
293 /* Start inner kernel loop */
294 for(jidx=j_index_start; jidx<j_index_end; jidx++)
295 {
296 /* Get j neighbor index, and coordinate index */
297 jnr = jjnr[jidx];
298 j_coord_offset = DIM3*jnr;
299
300 /* load j atom coordinates */
301 jx0 = x[j_coord_offset+DIM3*0+XX0];
302 jy0 = x[j_coord_offset+DIM3*0+YY1];
303 jz0 = x[j_coord_offset+DIM3*0+ZZ2];
304
305 /* Calculate displacement vector */
306 dx00 = ix0 - jx0;
307 dy00 = iy0 - jy0;
308 dz00 = iz0 - jz0;
309
310 /* Calculate squared distance and things based on it */
311 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
312
313 rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00);
314
315 rinvsq00 = rinv00*rinv00;
316
317 /* Load parameters for j particles */
318 jq0 = charge[jnr+0];
319
320 /**************************
321 * CALCULATE INTERACTIONS *
322 **************************/
323
324 qq00 = iq0*jq0;
325
326 /* COULOMB ELECTROSTATICS */
327 velec = qq00*rinv00;
328 felec = velec*rinvsq00;
329
330 fscal = felec;
331
332 /* Calculate temporary vectorial force */
333 tx = fscal*dx00;
334 ty = fscal*dy00;
335 tz = fscal*dz00;
336
337 /* Update vectorial force */
338 fix0 += tx;
339 fiy0 += ty;
340 fiz0 += tz;
341 f[j_coord_offset+DIM3*0+XX0] -= tx;
342 f[j_coord_offset+DIM3*0+YY1] -= ty;
343 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
344
345 /* Inner loop uses 27 flops */
346 }
347 /* End of innermost loop */
348
349 tx = ty = tz = 0;
350 f[i_coord_offset+DIM3*0+XX0] += fix0;
351 f[i_coord_offset+DIM3*0+YY1] += fiy0;
352 f[i_coord_offset+DIM3*0+ZZ2] += fiz0;
353 tx += fix0;
354 ty += fiy0;
355 tz += fiz0;
356 fshift[i_shift_offset+XX0] += tx;
357 fshift[i_shift_offset+YY1] += ty;
358 fshift[i_shift_offset+ZZ2] += tz;
359
360 /* Increment number of inner iterations */
361 inneriter += j_index_end - j_index_start;
362
363 /* Outer loop uses 13 flops */
364 }
365
366 /* Increment number of outer iterations */
367 outeriter += nri;
368
369 /* Update outer/inner flops */
370
371 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*13 + inneriter*27)(nrnb)->n[eNR_NBKERNEL_ELEC_F] += outeriter*13 + inneriter
*27;
372}