Bug Summary

File:gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCSTab_VdwNone_GeomP1P1_c.c
Location:line 277, 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_ElecCSTab_VdwNone_GeomP1P1_VF_c
51 * Electrostatics interaction: CubicSplineTable
52 * VdW interaction: None
53 * Geometry: Particle-Particle
54 * Calculate force/pot: PotentialAndForce
55 */
56void
57nb_kernel_ElecCSTab_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 int vfitab;
80 real rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
81 real *vftab;
82
83 x = xx[0];
84 f = ff[0];
85
86 nri = nlist->nri;
87 iinr = nlist->iinr;
88 jindex = nlist->jindex;
89 jjnr = nlist->jjnr;
90 shiftidx = nlist->shift;
91 gid = nlist->gid;
92 shiftvec = fr->shift_vec[0];
93 fshift = fr->fshift[0];
94 facel = fr->epsfac;
95 charge = mdatoms->chargeA;
96
97 vftab = kernel_data->table_elec->data;
98 vftabscale = kernel_data->table_elec->scale;
99
100 outeriter = 0;
101 inneriter = 0;
102
103 /* Start outer loop over neighborlists */
104 for(iidx=0; iidx<nri; iidx++)
105 {
106 /* Load shift vector for this list */
107 i_shift_offset = DIM3*shiftidx[iidx];
108 shX = shiftvec[i_shift_offset+XX0];
109 shY = shiftvec[i_shift_offset+YY1];
110 shZ = shiftvec[i_shift_offset+ZZ2];
111
112 /* Load limits for loop over neighbors */
113 j_index_start = jindex[iidx];
114 j_index_end = jindex[iidx+1];
115
116 /* Get outer coordinate index */
117 inr = iinr[iidx];
118 i_coord_offset = DIM3*inr;
119
120 /* Load i particle coords and add shift vector */
121 ix0 = shX + x[i_coord_offset+DIM3*0+XX0];
122 iy0 = shY + x[i_coord_offset+DIM3*0+YY1];
123 iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2];
124
125 fix0 = 0.0;
126 fiy0 = 0.0;
127 fiz0 = 0.0;
128
129 /* Load parameters for i particles */
130 iq0 = facel*charge[inr+0];
131
132 /* Reset potential sums */
133 velecsum = 0.0;
134
135 /* Start inner kernel loop */
136 for(jidx=j_index_start; jidx<j_index_end; jidx++)
137 {
138 /* Get j neighbor index, and coordinate index */
139 jnr = jjnr[jidx];
140 j_coord_offset = DIM3*jnr;
141
142 /* load j atom coordinates */
143 jx0 = x[j_coord_offset+DIM3*0+XX0];
144 jy0 = x[j_coord_offset+DIM3*0+YY1];
145 jz0 = x[j_coord_offset+DIM3*0+ZZ2];
146
147 /* Calculate displacement vector */
148 dx00 = ix0 - jx0;
149 dy00 = iy0 - jy0;
150 dz00 = iz0 - jz0;
151
152 /* Calculate squared distance and things based on it */
153 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
154
155 rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00);
156
157 /* Load parameters for j particles */
158 jq0 = charge[jnr+0];
159
160 /**************************
161 * CALCULATE INTERACTIONS *
162 **************************/
163
164 r00 = rsq00*rinv00;
165
166 qq00 = iq0*jq0;
167
168 /* Calculate table index by multiplying r with table scale and truncate to integer */
169 rt = r00*vftabscale;
170 vfitab = rt;
171 vfeps = rt-vfitab;
172 vfitab = 1*4*vfitab;
173
174 /* CUBIC SPLINE TABLE ELECTROSTATICS */
175 Y = vftab[vfitab];
176 F = vftab[vfitab+1];
177 Geps = vfeps*vftab[vfitab+2];
178 Heps2 = vfeps*vfeps*vftab[vfitab+3];
179 Fp = F+Geps+Heps2;
180 VV = Y+vfeps*Fp;
181 velec = qq00*VV;
182 FF = Fp+Geps+2.0*Heps2;
183 felec = -qq00*FF*vftabscale*rinv00;
184
185 /* Update potential sums from outer loop */
186 velecsum += velec;
187
188 fscal = felec;
189
190 /* Calculate temporary vectorial force */
191 tx = fscal*dx00;
192 ty = fscal*dy00;
193 tz = fscal*dz00;
194
195 /* Update vectorial force */
196 fix0 += tx;
197 fiy0 += ty;
198 fiz0 += tz;
199 f[j_coord_offset+DIM3*0+XX0] -= tx;
200 f[j_coord_offset+DIM3*0+YY1] -= ty;
201 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
202
203 /* Inner loop uses 42 flops */
204 }
205 /* End of innermost loop */
206
207 tx = ty = tz = 0;
208 f[i_coord_offset+DIM3*0+XX0] += fix0;
209 f[i_coord_offset+DIM3*0+YY1] += fiy0;
210 f[i_coord_offset+DIM3*0+ZZ2] += fiz0;
211 tx += fix0;
212 ty += fiy0;
213 tz += fiz0;
214 fshift[i_shift_offset+XX0] += tx;
215 fshift[i_shift_offset+YY1] += ty;
216 fshift[i_shift_offset+ZZ2] += tz;
217
218 ggid = gid[iidx];
219 /* Update potential energies */
220 kernel_data->energygrp_elec[ggid] += velecsum;
221
222 /* Increment number of inner iterations */
223 inneriter += j_index_end - j_index_start;
224
225 /* Outer loop uses 14 flops */
226 }
227
228 /* Increment number of outer iterations */
229 outeriter += nri;
230
231 /* Update outer/inner flops */
232
233 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*14 + inneriter*42)(nrnb)->n[eNR_NBKERNEL_ELEC_VF] += outeriter*14 + inneriter
*42;
234}
235/*
236 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwNone_GeomP1P1_F_c
237 * Electrostatics interaction: CubicSplineTable
238 * VdW interaction: None
239 * Geometry: Particle-Particle
240 * Calculate force/pot: Force
241 */
242void
243nb_kernel_ElecCSTab_VdwNone_GeomP1P1_F_c
244 (t_nblist * gmx_restrict__restrict nlist,
245 rvec * gmx_restrict__restrict xx,
246 rvec * gmx_restrict__restrict ff,
247 t_forcerec * gmx_restrict__restrict fr,
248 t_mdatoms * gmx_restrict__restrict mdatoms,
249 nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data,
250 t_nrnb * gmx_restrict__restrict nrnb)
251{
252 int i_shift_offset,i_coord_offset,j_coord_offset;
253 int j_index_start,j_index_end;
254 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
255 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
256 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
257 real *shiftvec,*fshift,*x,*f;
258 int vdwioffset0;
259 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
260 int vdwjidx0;
261 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
262 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
263 real velec,felec,velecsum,facel,crf,krf,krf2;
264 real *charge;
265 int vfitab;
266 real rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
267 real *vftab;
268
269 x = xx[0];
270 f = ff[0];
271
272 nri = nlist->nri;
273 iinr = nlist->iinr;
274 jindex = nlist->jindex;
275 jjnr = nlist->jjnr;
276 shiftidx = nlist->shift;
277 gid = nlist->gid;
Value stored to 'gid' is never read
278 shiftvec = fr->shift_vec[0];
279 fshift = fr->fshift[0];
280 facel = fr->epsfac;
281 charge = mdatoms->chargeA;
282
283 vftab = kernel_data->table_elec->data;
284 vftabscale = kernel_data->table_elec->scale;
285
286 outeriter = 0;
287 inneriter = 0;
288
289 /* Start outer loop over neighborlists */
290 for(iidx=0; iidx<nri; iidx++)
291 {
292 /* Load shift vector for this list */
293 i_shift_offset = DIM3*shiftidx[iidx];
294 shX = shiftvec[i_shift_offset+XX0];
295 shY = shiftvec[i_shift_offset+YY1];
296 shZ = shiftvec[i_shift_offset+ZZ2];
297
298 /* Load limits for loop over neighbors */
299 j_index_start = jindex[iidx];
300 j_index_end = jindex[iidx+1];
301
302 /* Get outer coordinate index */
303 inr = iinr[iidx];
304 i_coord_offset = DIM3*inr;
305
306 /* Load i particle coords and add shift vector */
307 ix0 = shX + x[i_coord_offset+DIM3*0+XX0];
308 iy0 = shY + x[i_coord_offset+DIM3*0+YY1];
309 iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2];
310
311 fix0 = 0.0;
312 fiy0 = 0.0;
313 fiz0 = 0.0;
314
315 /* Load parameters for i particles */
316 iq0 = facel*charge[inr+0];
317
318 /* Start inner kernel loop */
319 for(jidx=j_index_start; jidx<j_index_end; jidx++)
320 {
321 /* Get j neighbor index, and coordinate index */
322 jnr = jjnr[jidx];
323 j_coord_offset = DIM3*jnr;
324
325 /* load j atom coordinates */
326 jx0 = x[j_coord_offset+DIM3*0+XX0];
327 jy0 = x[j_coord_offset+DIM3*0+YY1];
328 jz0 = x[j_coord_offset+DIM3*0+ZZ2];
329
330 /* Calculate displacement vector */
331 dx00 = ix0 - jx0;
332 dy00 = iy0 - jy0;
333 dz00 = iz0 - jz0;
334
335 /* Calculate squared distance and things based on it */
336 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
337
338 rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00);
339
340 /* Load parameters for j particles */
341 jq0 = charge[jnr+0];
342
343 /**************************
344 * CALCULATE INTERACTIONS *
345 **************************/
346
347 r00 = rsq00*rinv00;
348
349 qq00 = iq0*jq0;
350
351 /* Calculate table index by multiplying r with table scale and truncate to integer */
352 rt = r00*vftabscale;
353 vfitab = rt;
354 vfeps = rt-vfitab;
355 vfitab = 1*4*vfitab;
356
357 /* CUBIC SPLINE TABLE ELECTROSTATICS */
358 F = vftab[vfitab+1];
359 Geps = vfeps*vftab[vfitab+2];
360 Heps2 = vfeps*vfeps*vftab[vfitab+3];
361 Fp = F+Geps+Heps2;
362 FF = Fp+Geps+2.0*Heps2;
363 felec = -qq00*FF*vftabscale*rinv00;
364
365 fscal = felec;
366
367 /* Calculate temporary vectorial force */
368 tx = fscal*dx00;
369 ty = fscal*dy00;
370 tz = fscal*dz00;
371
372 /* Update vectorial force */
373 fix0 += tx;
374 fiy0 += ty;
375 fiz0 += tz;
376 f[j_coord_offset+DIM3*0+XX0] -= tx;
377 f[j_coord_offset+DIM3*0+YY1] -= ty;
378 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
379
380 /* Inner loop uses 38 flops */
381 }
382 /* End of innermost loop */
383
384 tx = ty = tz = 0;
385 f[i_coord_offset+DIM3*0+XX0] += fix0;
386 f[i_coord_offset+DIM3*0+YY1] += fiy0;
387 f[i_coord_offset+DIM3*0+ZZ2] += fiz0;
388 tx += fix0;
389 ty += fiy0;
390 tz += fiz0;
391 fshift[i_shift_offset+XX0] += tx;
392 fshift[i_shift_offset+YY1] += ty;
393 fshift[i_shift_offset+ZZ2] += tz;
394
395 /* Increment number of inner iterations */
396 inneriter += j_index_end - j_index_start;
397
398 /* Outer loop uses 13 flops */
399 }
400
401 /* Increment number of outer iterations */
402 outeriter += nri;
403
404 /* Update outer/inner flops */
405
406 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*13 + inneriter*38)(nrnb)->n[eNR_NBKERNEL_ELEC_F] += outeriter*13 + inneriter
*38;
407}