Bug Summary

File:gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCoul_VdwLJ_GeomP1P1_c.c
Location:line 281, 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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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_ElecCoul_VdwLJ_GeomP1P1_VF_c
51 * Electrostatics interaction: Coulomb
52 * VdW interaction: LennardJones
53 * Geometry: Particle-Particle
54 * Calculate force/pot: PotentialAndForce
55 */
56void
57nb_kernel_ElecCoul_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 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 = 2*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 = 2*vdwtype[jnr+0];
165
166 /**************************
167 * CALCULATE INTERACTIONS *
168 **************************/
169
170 qq00 = iq0*jq0;
171 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
172 c12_00 = vdwparam[vdwioffset0+vdwjidx0+1];
173
174 /* COULOMB ELECTROSTATICS */
175 velec = qq00*rinv00;
176 felec = velec*rinvsq00;
177
178 /* LENNARD-JONES DISPERSION/REPULSION */
179
180 rinvsix = rinvsq00*rinvsq00*rinvsq00;
181 vvdw6 = c6_00*rinvsix;
182 vvdw12 = c12_00*rinvsix*rinvsix;
183 vvdw = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
184 fvdw = (vvdw12-vvdw6)*rinvsq00;
185
186 /* Update potential sums from outer loop */
187 velecsum += velec;
188 vvdwsum += vvdw;
189
190 fscal = felec+fvdw;
191
192 /* Calculate temporary vectorial force */
193 tx = fscal*dx00;
194 ty = fscal*dy00;
195 tz = fscal*dz00;
196
197 /* Update vectorial force */
198 fix0 += tx;
199 fiy0 += ty;
200 fiz0 += tz;
201 f[j_coord_offset+DIM3*0+XX0] -= tx;
202 f[j_coord_offset+DIM3*0+YY1] -= ty;
203 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
204
205 /* Inner loop uses 40 flops */
206 }
207 /* End of innermost loop */
208
209 tx = ty = tz = 0;
210 f[i_coord_offset+DIM3*0+XX0] += fix0;
211 f[i_coord_offset+DIM3*0+YY1] += fiy0;
212 f[i_coord_offset+DIM3*0+ZZ2] += fiz0;
213 tx += fix0;
214 ty += fiy0;
215 tz += fiz0;
216 fshift[i_shift_offset+XX0] += tx;
217 fshift[i_shift_offset+YY1] += ty;
218 fshift[i_shift_offset+ZZ2] += tz;
219
220 ggid = gid[iidx];
221 /* Update potential energies */
222 kernel_data->energygrp_elec[ggid] += velecsum;
223 kernel_data->energygrp_vdw[ggid] += vvdwsum;
224
225 /* Increment number of inner iterations */
226 inneriter += j_index_end - j_index_start;
227
228 /* Outer loop uses 15 flops */
229 }
230
231 /* Increment number of outer iterations */
232 outeriter += nri;
233
234 /* Update outer/inner flops */
235
236 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*15 + inneriter*40)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_VF] += outeriter*15 + inneriter
*40;
237}
238/*
239 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomP1P1_F_c
240 * Electrostatics interaction: Coulomb
241 * VdW interaction: LennardJones
242 * Geometry: Particle-Particle
243 * Calculate force/pot: Force
244 */
245void
246nb_kernel_ElecCoul_VdwLJ_GeomP1P1_F_c
247 (t_nblist * gmx_restrict__restrict nlist,
248 rvec * gmx_restrict__restrict xx,
249 rvec * gmx_restrict__restrict ff,
250 t_forcerec * gmx_restrict__restrict fr,
251 t_mdatoms * gmx_restrict__restrict mdatoms,
252 nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data,
253 t_nrnb * gmx_restrict__restrict nrnb)
254{
255 int i_shift_offset,i_coord_offset,j_coord_offset;
256 int j_index_start,j_index_end;
257 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
258 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
259 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
260 real *shiftvec,*fshift,*x,*f;
261 int vdwioffset0;
262 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
263 int vdwjidx0;
264 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
265 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
266 real velec,felec,velecsum,facel,crf,krf,krf2;
267 real *charge;
268 int nvdwtype;
269 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
270 int *vdwtype;
271 real *vdwparam;
272
273 x = xx[0];
274 f = ff[0];
275
276 nri = nlist->nri;
277 iinr = nlist->iinr;
278 jindex = nlist->jindex;
279 jjnr = nlist->jjnr;
280 shiftidx = nlist->shift;
281 gid = nlist->gid;
Value stored to 'gid' is never read
282 shiftvec = fr->shift_vec[0];
283 fshift = fr->fshift[0];
284 facel = fr->epsfac;
285 charge = mdatoms->chargeA;
286 nvdwtype = fr->ntype;
287 vdwparam = fr->nbfp;
288 vdwtype = mdatoms->typeA;
289
290 outeriter = 0;
291 inneriter = 0;
292
293 /* Start outer loop over neighborlists */
294 for(iidx=0; iidx<nri; iidx++)
295 {
296 /* Load shift vector for this list */
297 i_shift_offset = DIM3*shiftidx[iidx];
298 shX = shiftvec[i_shift_offset+XX0];
299 shY = shiftvec[i_shift_offset+YY1];
300 shZ = shiftvec[i_shift_offset+ZZ2];
301
302 /* Load limits for loop over neighbors */
303 j_index_start = jindex[iidx];
304 j_index_end = jindex[iidx+1];
305
306 /* Get outer coordinate index */
307 inr = iinr[iidx];
308 i_coord_offset = DIM3*inr;
309
310 /* Load i particle coords and add shift vector */
311 ix0 = shX + x[i_coord_offset+DIM3*0+XX0];
312 iy0 = shY + x[i_coord_offset+DIM3*0+YY1];
313 iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2];
314
315 fix0 = 0.0;
316 fiy0 = 0.0;
317 fiz0 = 0.0;
318
319 /* Load parameters for i particles */
320 iq0 = facel*charge[inr+0];
321 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
322
323 /* Start inner kernel loop */
324 for(jidx=j_index_start; jidx<j_index_end; jidx++)
325 {
326 /* Get j neighbor index, and coordinate index */
327 jnr = jjnr[jidx];
328 j_coord_offset = DIM3*jnr;
329
330 /* load j atom coordinates */
331 jx0 = x[j_coord_offset+DIM3*0+XX0];
332 jy0 = x[j_coord_offset+DIM3*0+YY1];
333 jz0 = x[j_coord_offset+DIM3*0+ZZ2];
334
335 /* Calculate displacement vector */
336 dx00 = ix0 - jx0;
337 dy00 = iy0 - jy0;
338 dz00 = iz0 - jz0;
339
340 /* Calculate squared distance and things based on it */
341 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
342
343 rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00);
344
345 rinvsq00 = rinv00*rinv00;
346
347 /* Load parameters for j particles */
348 jq0 = charge[jnr+0];
349 vdwjidx0 = 2*vdwtype[jnr+0];
350
351 /**************************
352 * CALCULATE INTERACTIONS *
353 **************************/
354
355 qq00 = iq0*jq0;
356 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
357 c12_00 = vdwparam[vdwioffset0+vdwjidx0+1];
358
359 /* COULOMB ELECTROSTATICS */
360 velec = qq00*rinv00;
361 felec = velec*rinvsq00;
362
363 /* LENNARD-JONES DISPERSION/REPULSION */
364
365 rinvsix = rinvsq00*rinvsq00*rinvsq00;
366 fvdw = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
367
368 fscal = felec+fvdw;
369
370 /* Calculate temporary vectorial force */
371 tx = fscal*dx00;
372 ty = fscal*dy00;
373 tz = fscal*dz00;
374
375 /* Update vectorial force */
376 fix0 += tx;
377 fiy0 += ty;
378 fiz0 += tz;
379 f[j_coord_offset+DIM3*0+XX0] -= tx;
380 f[j_coord_offset+DIM3*0+YY1] -= ty;
381 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
382
383 /* Inner loop uses 34 flops */
384 }
385 /* End of innermost loop */
386
387 tx = ty = tz = 0;
388 f[i_coord_offset+DIM3*0+XX0] += fix0;
389 f[i_coord_offset+DIM3*0+YY1] += fiy0;
390 f[i_coord_offset+DIM3*0+ZZ2] += fiz0;
391 tx += fix0;
392 ty += fiy0;
393 tz += fiz0;
394 fshift[i_shift_offset+XX0] += tx;
395 fshift[i_shift_offset+YY1] += ty;
396 fshift[i_shift_offset+ZZ2] += tz;
397
398 /* Increment number of inner iterations */
399 inneriter += j_index_end - j_index_start;
400
401 /* Outer loop uses 13 flops */
402 }
403
404 /* Increment number of outer iterations */
405 outeriter += nri;
406
407 /* Update outer/inner flops */
408
409 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*13 + inneriter*34)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_F] += outeriter*13 + inneriter
*34;
410}