Bug Summary

File:gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecNone_VdwCSTab_GeomP1P1_c.c
Location:line 297, 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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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_VdwCSTab_GeomP1P1_VF_c
51 * Electrostatics interaction: None
52 * VdW interaction: CubicSplineTable
53 * Geometry: Particle-Particle
54 * Calculate force/pot: PotentialAndForce
55 */
56void
57nb_kernel_ElecNone_VdwCSTab_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 int vfitab;
82 real rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
83 real *vftab;
84
85 x = xx[0];
86 f = ff[0];
87
88 nri = nlist->nri;
89 iinr = nlist->iinr;
90 jindex = nlist->jindex;
91 jjnr = nlist->jjnr;
92 shiftidx = nlist->shift;
93 gid = nlist->gid;
94 shiftvec = fr->shift_vec[0];
95 fshift = fr->fshift[0];
96 nvdwtype = fr->ntype;
97 vdwparam = fr->nbfp;
98 vdwtype = mdatoms->typeA;
99
100 vftab = kernel_data->table_vdw->data;
101 vftabscale = kernel_data->table_vdw->scale;
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 rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00);
159
160 /* Load parameters for j particles */
161 vdwjidx0 = 2*vdwtype[jnr+0];
162
163 /**************************
164 * CALCULATE INTERACTIONS *
165 **************************/
166
167 r00 = rsq00*rinv00;
168
169 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
170 c12_00 = vdwparam[vdwioffset0+vdwjidx0+1];
171
172 /* Calculate table index by multiplying r with table scale and truncate to integer */
173 rt = r00*vftabscale;
174 vfitab = rt;
175 vfeps = rt-vfitab;
176 vfitab = 2*4*vfitab;
177
178 /* CUBIC SPLINE TABLE DISPERSION */
179 vfitab += 0;
180 Y = vftab[vfitab];
181 F = vftab[vfitab+1];
182 Geps = vfeps*vftab[vfitab+2];
183 Heps2 = vfeps*vfeps*vftab[vfitab+3];
184 Fp = F+Geps+Heps2;
185 VV = Y+vfeps*Fp;
186 vvdw6 = c6_00*VV;
187 FF = Fp+Geps+2.0*Heps2;
188 fvdw6 = c6_00*FF;
189
190 /* CUBIC SPLINE TABLE REPULSION */
191 Y = vftab[vfitab+4];
192 F = vftab[vfitab+5];
193 Geps = vfeps*vftab[vfitab+6];
194 Heps2 = vfeps*vfeps*vftab[vfitab+7];
195 Fp = F+Geps+Heps2;
196 VV = Y+vfeps*Fp;
197 vvdw12 = c12_00*VV;
198 FF = Fp+Geps+2.0*Heps2;
199 fvdw12 = c12_00*FF;
200 vvdw = vvdw12+vvdw6;
201 fvdw = -(fvdw6+fvdw12)*vftabscale*rinv00;
202
203 /* Update potential sums from outer loop */
204 vvdwsum += vvdw;
205
206 fscal = fvdw;
207
208 /* Calculate temporary vectorial force */
209 tx = fscal*dx00;
210 ty = fscal*dy00;
211 tz = fscal*dz00;
212
213 /* Update vectorial force */
214 fix0 += tx;
215 fiy0 += ty;
216 fiz0 += tz;
217 f[j_coord_offset+DIM3*0+XX0] -= tx;
218 f[j_coord_offset+DIM3*0+YY1] -= ty;
219 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
220
221 /* Inner loop uses 55 flops */
222 }
223 /* End of innermost loop */
224
225 tx = ty = tz = 0;
226 f[i_coord_offset+DIM3*0+XX0] += fix0;
227 f[i_coord_offset+DIM3*0+YY1] += fiy0;
228 f[i_coord_offset+DIM3*0+ZZ2] += fiz0;
229 tx += fix0;
230 ty += fiy0;
231 tz += fiz0;
232 fshift[i_shift_offset+XX0] += tx;
233 fshift[i_shift_offset+YY1] += ty;
234 fshift[i_shift_offset+ZZ2] += tz;
235
236 ggid = gid[iidx];
237 /* Update potential energies */
238 kernel_data->energygrp_vdw[ggid] += vvdwsum;
239
240 /* Increment number of inner iterations */
241 inneriter += j_index_end - j_index_start;
242
243 /* Outer loop uses 13 flops */
244 }
245
246 /* Increment number of outer iterations */
247 outeriter += nri;
248
249 /* Update outer/inner flops */
250
251 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*13 + inneriter*55)(nrnb)->n[eNR_NBKERNEL_VDW_VF] += outeriter*13 + inneriter
*55;
252}
253/*
254 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwCSTab_GeomP1P1_F_c
255 * Electrostatics interaction: None
256 * VdW interaction: CubicSplineTable
257 * Geometry: Particle-Particle
258 * Calculate force/pot: Force
259 */
260void
261nb_kernel_ElecNone_VdwCSTab_GeomP1P1_F_c
262 (t_nblist * gmx_restrict__restrict nlist,
263 rvec * gmx_restrict__restrict xx,
264 rvec * gmx_restrict__restrict ff,
265 t_forcerec * gmx_restrict__restrict fr,
266 t_mdatoms * gmx_restrict__restrict mdatoms,
267 nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data,
268 t_nrnb * gmx_restrict__restrict nrnb)
269{
270 int i_shift_offset,i_coord_offset,j_coord_offset;
271 int j_index_start,j_index_end;
272 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
273 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
274 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
275 real *shiftvec,*fshift,*x,*f;
276 int vdwioffset0;
277 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
278 int vdwjidx0;
279 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
280 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
281 int nvdwtype;
282 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
283 int *vdwtype;
284 real *vdwparam;
285 int vfitab;
286 real rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
287 real *vftab;
288
289 x = xx[0];
290 f = ff[0];
291
292 nri = nlist->nri;
293 iinr = nlist->iinr;
294 jindex = nlist->jindex;
295 jjnr = nlist->jjnr;
296 shiftidx = nlist->shift;
297 gid = nlist->gid;
Value stored to 'gid' is never read
298 shiftvec = fr->shift_vec[0];
299 fshift = fr->fshift[0];
300 nvdwtype = fr->ntype;
301 vdwparam = fr->nbfp;
302 vdwtype = mdatoms->typeA;
303
304 vftab = kernel_data->table_vdw->data;
305 vftabscale = kernel_data->table_vdw->scale;
306
307 outeriter = 0;
308 inneriter = 0;
309
310 /* Start outer loop over neighborlists */
311 for(iidx=0; iidx<nri; iidx++)
312 {
313 /* Load shift vector for this list */
314 i_shift_offset = DIM3*shiftidx[iidx];
315 shX = shiftvec[i_shift_offset+XX0];
316 shY = shiftvec[i_shift_offset+YY1];
317 shZ = shiftvec[i_shift_offset+ZZ2];
318
319 /* Load limits for loop over neighbors */
320 j_index_start = jindex[iidx];
321 j_index_end = jindex[iidx+1];
322
323 /* Get outer coordinate index */
324 inr = iinr[iidx];
325 i_coord_offset = DIM3*inr;
326
327 /* Load i particle coords and add shift vector */
328 ix0 = shX + x[i_coord_offset+DIM3*0+XX0];
329 iy0 = shY + x[i_coord_offset+DIM3*0+YY1];
330 iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2];
331
332 fix0 = 0.0;
333 fiy0 = 0.0;
334 fiz0 = 0.0;
335
336 /* Load parameters for i particles */
337 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
338
339 /* Start inner kernel loop */
340 for(jidx=j_index_start; jidx<j_index_end; jidx++)
341 {
342 /* Get j neighbor index, and coordinate index */
343 jnr = jjnr[jidx];
344 j_coord_offset = DIM3*jnr;
345
346 /* load j atom coordinates */
347 jx0 = x[j_coord_offset+DIM3*0+XX0];
348 jy0 = x[j_coord_offset+DIM3*0+YY1];
349 jz0 = x[j_coord_offset+DIM3*0+ZZ2];
350
351 /* Calculate displacement vector */
352 dx00 = ix0 - jx0;
353 dy00 = iy0 - jy0;
354 dz00 = iz0 - jz0;
355
356 /* Calculate squared distance and things based on it */
357 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
358
359 rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00);
360
361 /* Load parameters for j particles */
362 vdwjidx0 = 2*vdwtype[jnr+0];
363
364 /**************************
365 * CALCULATE INTERACTIONS *
366 **************************/
367
368 r00 = rsq00*rinv00;
369
370 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
371 c12_00 = vdwparam[vdwioffset0+vdwjidx0+1];
372
373 /* Calculate table index by multiplying r with table scale and truncate to integer */
374 rt = r00*vftabscale;
375 vfitab = rt;
376 vfeps = rt-vfitab;
377 vfitab = 2*4*vfitab;
378
379 /* CUBIC SPLINE TABLE DISPERSION */
380 vfitab += 0;
381 F = vftab[vfitab+1];
382 Geps = vfeps*vftab[vfitab+2];
383 Heps2 = vfeps*vfeps*vftab[vfitab+3];
384 Fp = F+Geps+Heps2;
385 FF = Fp+Geps+2.0*Heps2;
386 fvdw6 = c6_00*FF;
387
388 /* CUBIC SPLINE TABLE REPULSION */
389 F = vftab[vfitab+5];
390 Geps = vfeps*vftab[vfitab+6];
391 Heps2 = vfeps*vfeps*vftab[vfitab+7];
392 Fp = F+Geps+Heps2;
393 FF = Fp+Geps+2.0*Heps2;
394 fvdw12 = c12_00*FF;
395 fvdw = -(fvdw6+fvdw12)*vftabscale*rinv00;
396
397 fscal = fvdw;
398
399 /* Calculate temporary vectorial force */
400 tx = fscal*dx00;
401 ty = fscal*dy00;
402 tz = fscal*dz00;
403
404 /* Update vectorial force */
405 fix0 += tx;
406 fiy0 += ty;
407 fiz0 += tz;
408 f[j_coord_offset+DIM3*0+XX0] -= tx;
409 f[j_coord_offset+DIM3*0+YY1] -= ty;
410 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
411
412 /* Inner loop uses 47 flops */
413 }
414 /* End of innermost loop */
415
416 tx = ty = tz = 0;
417 f[i_coord_offset+DIM3*0+XX0] += fix0;
418 f[i_coord_offset+DIM3*0+YY1] += fiy0;
419 f[i_coord_offset+DIM3*0+ZZ2] += fiz0;
420 tx += fix0;
421 ty += fiy0;
422 tz += fiz0;
423 fshift[i_shift_offset+XX0] += tx;
424 fshift[i_shift_offset+YY1] += ty;
425 fshift[i_shift_offset+ZZ2] += tz;
426
427 /* Increment number of inner iterations */
428 inneriter += j_index_end - j_index_start;
429
430 /* Outer loop uses 12 flops */
431 }
432
433 /* Increment number of outer iterations */
434 outeriter += nri;
435
436 /* Update outer/inner flops */
437
438 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*12 + inneriter*47)(nrnb)->n[eNR_NBKERNEL_VDW_F] += outeriter*12 + inneriter*
47;
439}