Bug Summary

File:gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCoul_VdwBham_GeomP1P1_c.c
Location:line 284, 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.
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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_VdwBham_GeomP1P1_VF_c
51 * Electrostatics interaction: Coulomb
52 * VdW interaction: Buckingham
53 * Geometry: Particle-Particle
54 * Calculate force/pot: PotentialAndForce
55 */
56void
57nb_kernel_ElecCoul_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 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
84 x = xx[0];
85 f = ff[0];
86
87 nri = nlist->nri;
88 iinr = nlist->iinr;
89 jindex = nlist->jindex;
90 jjnr = nlist->jjnr;
91 shiftidx = nlist->shift;
92 gid = nlist->gid;
93 shiftvec = fr->shift_vec[0];
94 fshift = fr->fshift[0];
95 facel = fr->epsfac;
96 charge = mdatoms->chargeA;
97 nvdwtype = fr->ntype;
98 vdwparam = fr->nbfp;
99 vdwtype = mdatoms->typeA;
100
101 outeriter = 0;
102 inneriter = 0;
103
104 /* Start outer loop over neighborlists */
105 for(iidx=0; iidx<nri; iidx++)
106 {
107 /* Load shift vector for this list */
108 i_shift_offset = DIM3*shiftidx[iidx];
109 shX = shiftvec[i_shift_offset+XX0];
110 shY = shiftvec[i_shift_offset+YY1];
111 shZ = shiftvec[i_shift_offset+ZZ2];
112
113 /* Load limits for loop over neighbors */
114 j_index_start = jindex[iidx];
115 j_index_end = jindex[iidx+1];
116
117 /* Get outer coordinate index */
118 inr = iinr[iidx];
119 i_coord_offset = DIM3*inr;
120
121 /* Load i particle coords and add shift vector */
122 ix0 = shX + x[i_coord_offset+DIM3*0+XX0];
123 iy0 = shY + x[i_coord_offset+DIM3*0+YY1];
124 iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2];
125
126 fix0 = 0.0;
127 fiy0 = 0.0;
128 fiz0 = 0.0;
129
130 /* Load parameters for i particles */
131 iq0 = facel*charge[inr+0];
132 vdwioffset0 = 3*nvdwtype*vdwtype[inr+0];
133
134 /* Reset potential sums */
135 velecsum = 0.0;
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 rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00);
159
160 rinvsq00 = rinv00*rinv00;
161
162 /* Load parameters for j particles */
163 jq0 = charge[jnr+0];
164 vdwjidx0 = 3*vdwtype[jnr+0];
165
166 /**************************
167 * CALCULATE INTERACTIONS *
168 **************************/
169
170 r00 = rsq00*rinv00;
171
172 qq00 = iq0*jq0;
173 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
174 cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1];
175 cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2];
176
177 /* COULOMB ELECTROSTATICS */
178 velec = qq00*rinv00;
179 felec = velec*rinvsq00;
180
181 /* BUCKINGHAM DISPERSION/REPULSION */
182 rinvsix = rinvsq00*rinvsq00*rinvsq00;
183 vvdw6 = c6_00*rinvsix;
184 br = cexp2_00*r00;
185 vvdwexp = cexp1_00*exp(-br);
186 vvdw = vvdwexp - vvdw6*(1.0/6.0);
187 fvdw = (br*vvdwexp-vvdw6)*rinvsq00;
188
189 /* Update potential sums from outer loop */
190 velecsum += velec;
191 vvdwsum += vvdw;
192
193 fscal = felec+fvdw;
194
195 /* Calculate temporary vectorial force */
196 tx = fscal*dx00;
197 ty = fscal*dy00;
198 tz = fscal*dz00;
199
200 /* Update vectorial force */
201 fix0 += tx;
202 fiy0 += ty;
203 fiz0 += tz;
204 f[j_coord_offset+DIM3*0+XX0] -= tx;
205 f[j_coord_offset+DIM3*0+YY1] -= ty;
206 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
207
208 /* Inner loop uses 67 flops */
209 }
210 /* End of innermost loop */
211
212 tx = ty = tz = 0;
213 f[i_coord_offset+DIM3*0+XX0] += fix0;
214 f[i_coord_offset+DIM3*0+YY1] += fiy0;
215 f[i_coord_offset+DIM3*0+ZZ2] += fiz0;
216 tx += fix0;
217 ty += fiy0;
218 tz += fiz0;
219 fshift[i_shift_offset+XX0] += tx;
220 fshift[i_shift_offset+YY1] += ty;
221 fshift[i_shift_offset+ZZ2] += tz;
222
223 ggid = gid[iidx];
224 /* Update potential energies */
225 kernel_data->energygrp_elec[ggid] += velecsum;
226 kernel_data->energygrp_vdw[ggid] += vvdwsum;
227
228 /* Increment number of inner iterations */
229 inneriter += j_index_end - j_index_start;
230
231 /* Outer loop uses 15 flops */
232 }
233
234 /* Increment number of outer iterations */
235 outeriter += nri;
236
237 /* Update outer/inner flops */
238
239 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*15 + inneriter*67)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_VF] += outeriter*15 + inneriter
*67;
240}
241/*
242 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwBham_GeomP1P1_F_c
243 * Electrostatics interaction: Coulomb
244 * VdW interaction: Buckingham
245 * Geometry: Particle-Particle
246 * Calculate force/pot: Force
247 */
248void
249nb_kernel_ElecCoul_VdwBham_GeomP1P1_F_c
250 (t_nblist * gmx_restrict__restrict nlist,
251 rvec * gmx_restrict__restrict xx,
252 rvec * gmx_restrict__restrict ff,
253 t_forcerec * gmx_restrict__restrict fr,
254 t_mdatoms * gmx_restrict__restrict mdatoms,
255 nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data,
256 t_nrnb * gmx_restrict__restrict nrnb)
257{
258 int i_shift_offset,i_coord_offset,j_coord_offset;
259 int j_index_start,j_index_end;
260 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
261 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
262 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
263 real *shiftvec,*fshift,*x,*f;
264 int vdwioffset0;
265 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
266 int vdwjidx0;
267 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
268 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
269 real velec,felec,velecsum,facel,crf,krf,krf2;
270 real *charge;
271 int nvdwtype;
272 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
273 int *vdwtype;
274 real *vdwparam;
275
276 x = xx[0];
277 f = ff[0];
278
279 nri = nlist->nri;
280 iinr = nlist->iinr;
281 jindex = nlist->jindex;
282 jjnr = nlist->jjnr;
283 shiftidx = nlist->shift;
284 gid = nlist->gid;
Value stored to 'gid' is never read
285 shiftvec = fr->shift_vec[0];
286 fshift = fr->fshift[0];
287 facel = fr->epsfac;
288 charge = mdatoms->chargeA;
289 nvdwtype = fr->ntype;
290 vdwparam = fr->nbfp;
291 vdwtype = mdatoms->typeA;
292
293 outeriter = 0;
294 inneriter = 0;
295
296 /* Start outer loop over neighborlists */
297 for(iidx=0; iidx<nri; iidx++)
298 {
299 /* Load shift vector for this list */
300 i_shift_offset = DIM3*shiftidx[iidx];
301 shX = shiftvec[i_shift_offset+XX0];
302 shY = shiftvec[i_shift_offset+YY1];
303 shZ = shiftvec[i_shift_offset+ZZ2];
304
305 /* Load limits for loop over neighbors */
306 j_index_start = jindex[iidx];
307 j_index_end = jindex[iidx+1];
308
309 /* Get outer coordinate index */
310 inr = iinr[iidx];
311 i_coord_offset = DIM3*inr;
312
313 /* Load i particle coords and add shift vector */
314 ix0 = shX + x[i_coord_offset+DIM3*0+XX0];
315 iy0 = shY + x[i_coord_offset+DIM3*0+YY1];
316 iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2];
317
318 fix0 = 0.0;
319 fiy0 = 0.0;
320 fiz0 = 0.0;
321
322 /* Load parameters for i particles */
323 iq0 = facel*charge[inr+0];
324 vdwioffset0 = 3*nvdwtype*vdwtype[inr+0];
325
326 /* Start inner kernel loop */
327 for(jidx=j_index_start; jidx<j_index_end; jidx++)
328 {
329 /* Get j neighbor index, and coordinate index */
330 jnr = jjnr[jidx];
331 j_coord_offset = DIM3*jnr;
332
333 /* load j atom coordinates */
334 jx0 = x[j_coord_offset+DIM3*0+XX0];
335 jy0 = x[j_coord_offset+DIM3*0+YY1];
336 jz0 = x[j_coord_offset+DIM3*0+ZZ2];
337
338 /* Calculate displacement vector */
339 dx00 = ix0 - jx0;
340 dy00 = iy0 - jy0;
341 dz00 = iz0 - jz0;
342
343 /* Calculate squared distance and things based on it */
344 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
345
346 rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00);
347
348 rinvsq00 = rinv00*rinv00;
349
350 /* Load parameters for j particles */
351 jq0 = charge[jnr+0];
352 vdwjidx0 = 3*vdwtype[jnr+0];
353
354 /**************************
355 * CALCULATE INTERACTIONS *
356 **************************/
357
358 r00 = rsq00*rinv00;
359
360 qq00 = iq0*jq0;
361 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
362 cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1];
363 cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2];
364
365 /* COULOMB ELECTROSTATICS */
366 velec = qq00*rinv00;
367 felec = velec*rinvsq00;
368
369 /* BUCKINGHAM DISPERSION/REPULSION */
370 rinvsix = rinvsq00*rinvsq00*rinvsq00;
371 vvdw6 = c6_00*rinvsix;
372 br = cexp2_00*r00;
373 vvdwexp = cexp1_00*exp(-br);
374 fvdw = (br*vvdwexp-vvdw6)*rinvsq00;
375
376 fscal = felec+fvdw;
377
378 /* Calculate temporary vectorial force */
379 tx = fscal*dx00;
380 ty = fscal*dy00;
381 tz = fscal*dz00;
382
383 /* Update vectorial force */
384 fix0 += tx;
385 fiy0 += ty;
386 fiz0 += tz;
387 f[j_coord_offset+DIM3*0+XX0] -= tx;
388 f[j_coord_offset+DIM3*0+YY1] -= ty;
389 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
390
391 /* Inner loop uses 63 flops */
392 }
393 /* End of innermost loop */
394
395 tx = ty = tz = 0;
396 f[i_coord_offset+DIM3*0+XX0] += fix0;
397 f[i_coord_offset+DIM3*0+YY1] += fiy0;
398 f[i_coord_offset+DIM3*0+ZZ2] += fiz0;
399 tx += fix0;
400 ty += fiy0;
401 tz += fiz0;
402 fshift[i_shift_offset+XX0] += tx;
403 fshift[i_shift_offset+YY1] += ty;
404 fshift[i_shift_offset+ZZ2] += tz;
405
406 /* Increment number of inner iterations */
407 inneriter += j_index_end - j_index_start;
408
409 /* Outer loop uses 13 flops */
410 }
411
412 /* Increment number of outer iterations */
413 outeriter += nri;
414
415 /* Update outer/inner flops */
416
417 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*13 + inneriter*63)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_F] += outeriter*13 + inneriter
*63;
418}