Bug Summary

File:gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecNone_VdwLJEw_GeomP1P1_c.c
Location:line 355, column 13
Description:Value stored to 'r00' 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_VdwLJEw_GeomP1P1_VF_c
51 * Electrostatics interaction: None
52 * VdW interaction: LJEwald
53 * Geometry: Particle-Particle
54 * Calculate force/pot: PotentialAndForce
55 */
56void
57nb_kernel_ElecNone_VdwLJEw_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 real c6grid_00;
82 real ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,sh_lj_ewald;
83 real *vdwgridparam;
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 vdwgridparam = fr->ljpme_c6grid;
100 ewclj = fr->ewaldcoeff_lj;
101 sh_lj_ewald = fr->ic->sh_lj_ewald;
102 ewclj2 = ewclj*ewclj;
103 ewclj6 = ewclj2*ewclj2*ewclj2;
104
105 outeriter = 0;
106 inneriter = 0;
107
108 /* Start outer loop over neighborlists */
109 for(iidx=0; iidx<nri; iidx++)
110 {
111 /* Load shift vector for this list */
112 i_shift_offset = DIM3*shiftidx[iidx];
113 shX = shiftvec[i_shift_offset+XX0];
114 shY = shiftvec[i_shift_offset+YY1];
115 shZ = shiftvec[i_shift_offset+ZZ2];
116
117 /* Load limits for loop over neighbors */
118 j_index_start = jindex[iidx];
119 j_index_end = jindex[iidx+1];
120
121 /* Get outer coordinate index */
122 inr = iinr[iidx];
123 i_coord_offset = DIM3*inr;
124
125 /* Load i particle coords and add shift vector */
126 ix0 = shX + x[i_coord_offset+DIM3*0+XX0];
127 iy0 = shY + x[i_coord_offset+DIM3*0+YY1];
128 iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2];
129
130 fix0 = 0.0;
131 fiy0 = 0.0;
132 fiz0 = 0.0;
133
134 /* Load parameters for i particles */
135 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
136
137 /* Reset potential sums */
138 vvdwsum = 0.0;
139
140 /* Start inner kernel loop */
141 for(jidx=j_index_start; jidx<j_index_end; jidx++)
142 {
143 /* Get j neighbor index, and coordinate index */
144 jnr = jjnr[jidx];
145 j_coord_offset = DIM3*jnr;
146
147 /* load j atom coordinates */
148 jx0 = x[j_coord_offset+DIM3*0+XX0];
149 jy0 = x[j_coord_offset+DIM3*0+YY1];
150 jz0 = x[j_coord_offset+DIM3*0+ZZ2];
151
152 /* Calculate displacement vector */
153 dx00 = ix0 - jx0;
154 dy00 = iy0 - jy0;
155 dz00 = iz0 - jz0;
156
157 /* Calculate squared distance and things based on it */
158 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
159
160 rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00);
161
162 rinvsq00 = rinv00*rinv00;
163
164 /* Load parameters for j particles */
165 vdwjidx0 = 2*vdwtype[jnr+0];
166
167 /**************************
168 * CALCULATE INTERACTIONS *
169 **************************/
170
171 r00 = rsq00*rinv00;
172
173 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
174 c12_00 = vdwparam[vdwioffset0+vdwjidx0+1];
175 c6grid_00 = vdwgridparam[vdwioffset0+vdwjidx0];
176
177 rinvsix = rinvsq00*rinvsq00*rinvsq00;
178 ewcljrsq = ewclj2*rsq00;
179 exponent = exp(-ewcljrsq);
180 poly = exponent*(1.0 + ewcljrsq + ewcljrsq*ewcljrsq*0.5);
181 vvdw6 = (c6_00-c6grid_00*(1.0-poly))*rinvsix;
182 vvdw12 = c12_00*rinvsix*rinvsix;
183 vvdw = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
184 fvdw = (vvdw12 - vvdw6 - c6grid_00*(1.0/6.0)*exponent*ewclj6)*rinvsq00;
185
186 /* Update potential sums from outer loop */
187 vvdwsum += vvdw;
188
189 fscal = fvdw;
190
191 /* Calculate temporary vectorial force */
192 tx = fscal*dx00;
193 ty = fscal*dy00;
194 tz = fscal*dz00;
195
196 /* Update vectorial force */
197 fix0 += tx;
198 fiy0 += ty;
199 fiz0 += tz;
200 f[j_coord_offset+DIM3*0+XX0] -= tx;
201 f[j_coord_offset+DIM3*0+YY1] -= ty;
202 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
203
204 /* Inner loop uses 49 flops */
205 }
206 /* End of innermost loop */
207
208 tx = ty = tz = 0;
209 f[i_coord_offset+DIM3*0+XX0] += fix0;
210 f[i_coord_offset+DIM3*0+YY1] += fiy0;
211 f[i_coord_offset+DIM3*0+ZZ2] += fiz0;
212 tx += fix0;
213 ty += fiy0;
214 tz += fiz0;
215 fshift[i_shift_offset+XX0] += tx;
216 fshift[i_shift_offset+YY1] += ty;
217 fshift[i_shift_offset+ZZ2] += tz;
218
219 ggid = gid[iidx];
220 /* Update potential energies */
221 kernel_data->energygrp_vdw[ggid] += vvdwsum;
222
223 /* Increment number of inner iterations */
224 inneriter += j_index_end - j_index_start;
225
226 /* Outer loop uses 13 flops */
227 }
228
229 /* Increment number of outer iterations */
230 outeriter += nri;
231
232 /* Update outer/inner flops */
233
234 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*13 + inneriter*49)(nrnb)->n[eNR_NBKERNEL_VDW_VF] += outeriter*13 + inneriter
*49;
235}
236/*
237 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwLJEw_GeomP1P1_F_c
238 * Electrostatics interaction: None
239 * VdW interaction: LJEwald
240 * Geometry: Particle-Particle
241 * Calculate force/pot: Force
242 */
243void
244nb_kernel_ElecNone_VdwLJEw_GeomP1P1_F_c
245 (t_nblist * gmx_restrict__restrict nlist,
246 rvec * gmx_restrict__restrict xx,
247 rvec * gmx_restrict__restrict ff,
248 t_forcerec * gmx_restrict__restrict fr,
249 t_mdatoms * gmx_restrict__restrict mdatoms,
250 nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data,
251 t_nrnb * gmx_restrict__restrict nrnb)
252{
253 int i_shift_offset,i_coord_offset,j_coord_offset;
254 int j_index_start,j_index_end;
255 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
256 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
257 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
258 real *shiftvec,*fshift,*x,*f;
259 int vdwioffset0;
260 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
261 int vdwjidx0;
262 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
263 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
264 int nvdwtype;
265 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
266 int *vdwtype;
267 real *vdwparam;
268 real c6grid_00;
269 real ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,sh_lj_ewald;
270 real *vdwgridparam;
271
272 x = xx[0];
273 f = ff[0];
274
275 nri = nlist->nri;
276 iinr = nlist->iinr;
277 jindex = nlist->jindex;
278 jjnr = nlist->jjnr;
279 shiftidx = nlist->shift;
280 gid = nlist->gid;
281 shiftvec = fr->shift_vec[0];
282 fshift = fr->fshift[0];
283 nvdwtype = fr->ntype;
284 vdwparam = fr->nbfp;
285 vdwtype = mdatoms->typeA;
286 vdwgridparam = fr->ljpme_c6grid;
287 ewclj = fr->ewaldcoeff_lj;
288 sh_lj_ewald = fr->ic->sh_lj_ewald;
289 ewclj2 = ewclj*ewclj;
290 ewclj6 = ewclj2*ewclj2*ewclj2;
291
292 outeriter = 0;
293 inneriter = 0;
294
295 /* Start outer loop over neighborlists */
296 for(iidx=0; iidx<nri; iidx++)
297 {
298 /* Load shift vector for this list */
299 i_shift_offset = DIM3*shiftidx[iidx];
300 shX = shiftvec[i_shift_offset+XX0];
301 shY = shiftvec[i_shift_offset+YY1];
302 shZ = shiftvec[i_shift_offset+ZZ2];
303
304 /* Load limits for loop over neighbors */
305 j_index_start = jindex[iidx];
306 j_index_end = jindex[iidx+1];
307
308 /* Get outer coordinate index */
309 inr = iinr[iidx];
310 i_coord_offset = DIM3*inr;
311
312 /* Load i particle coords and add shift vector */
313 ix0 = shX + x[i_coord_offset+DIM3*0+XX0];
314 iy0 = shY + x[i_coord_offset+DIM3*0+YY1];
315 iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2];
316
317 fix0 = 0.0;
318 fiy0 = 0.0;
319 fiz0 = 0.0;
320
321 /* Load parameters for i particles */
322 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
323
324 /* Start inner kernel loop */
325 for(jidx=j_index_start; jidx<j_index_end; jidx++)
326 {
327 /* Get j neighbor index, and coordinate index */
328 jnr = jjnr[jidx];
329 j_coord_offset = DIM3*jnr;
330
331 /* load j atom coordinates */
332 jx0 = x[j_coord_offset+DIM3*0+XX0];
333 jy0 = x[j_coord_offset+DIM3*0+YY1];
334 jz0 = x[j_coord_offset+DIM3*0+ZZ2];
335
336 /* Calculate displacement vector */
337 dx00 = ix0 - jx0;
338 dy00 = iy0 - jy0;
339 dz00 = iz0 - jz0;
340
341 /* Calculate squared distance and things based on it */
342 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
343
344 rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00);
345
346 rinvsq00 = rinv00*rinv00;
347
348 /* Load parameters for j particles */
349 vdwjidx0 = 2*vdwtype[jnr+0];
350
351 /**************************
352 * CALCULATE INTERACTIONS *
353 **************************/
354
355 r00 = rsq00*rinv00;
Value stored to 'r00' is never read
356
357 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
358 c12_00 = vdwparam[vdwioffset0+vdwjidx0+1];
359 c6grid_00 = vdwgridparam[vdwioffset0+vdwjidx0];
360
361 rinvsix = rinvsq00*rinvsq00*rinvsq00;
362 ewcljrsq = ewclj2*rsq00;
363 exponent = exp(-ewcljrsq);
364 poly = exponent*(1.0 + ewcljrsq + ewcljrsq*ewcljrsq*0.5);
365 fvdw = (((c12_00*rinvsix - c6_00 + c6grid_00*(1.0-poly))*rinvsix) - c6grid_00*(1.0/6.0)*exponent*ewclj6)*rinvsq00;
366
367 fscal = fvdw;
368
369 /* Calculate temporary vectorial force */
370 tx = fscal*dx00;
371 ty = fscal*dy00;
372 tz = fscal*dz00;
373
374 /* Update vectorial force */
375 fix0 += tx;
376 fiy0 += ty;
377 fiz0 += tz;
378 f[j_coord_offset+DIM3*0+XX0] -= tx;
379 f[j_coord_offset+DIM3*0+YY1] -= ty;
380 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
381
382 /* Inner loop uses 44 flops */
383 }
384 /* End of innermost loop */
385
386 tx = ty = tz = 0;
387 f[i_coord_offset+DIM3*0+XX0] += fix0;
388 f[i_coord_offset+DIM3*0+YY1] += fiy0;
389 f[i_coord_offset+DIM3*0+ZZ2] += fiz0;
390 tx += fix0;
391 ty += fiy0;
392 tz += fiz0;
393 fshift[i_shift_offset+XX0] += tx;
394 fshift[i_shift_offset+YY1] += ty;
395 fshift[i_shift_offset+ZZ2] += tz;
396
397 /* Increment number of inner iterations */
398 inneriter += j_index_end - j_index_start;
399
400 /* Outer loop uses 12 flops */
401 }
402
403 /* Increment number of outer iterations */
404 outeriter += nri;
405
406 /* Update outer/inner flops */
407
408 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*12 + inneriter*44)(nrnb)->n[eNR_NBKERNEL_VDW_F] += outeriter*12 + inneriter*
44;
409}