Bug Summary

File:gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRF_VdwLJ_GeomP1P1_c.c
Location:line 291, column 5
Description:Value stored to 'crf' 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
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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_ElecRF_VdwLJ_GeomP1P1_VF_c
51 * Electrostatics interaction: ReactionField
52 * VdW interaction: LennardJones
53 * Geometry: Particle-Particle
54 * Calculate force/pot: PotentialAndForce
55 */
56void
57nb_kernel_ElecRF_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 krf = fr->ic->k_rf;
98 krf2 = krf*2.0;
99 crf = fr->ic->c_rf;
100 nvdwtype = fr->ntype;
101 vdwparam = fr->nbfp;
102 vdwtype = mdatoms->typeA;
103
104 outeriter = 0;
105 inneriter = 0;
106
107 /* Start outer loop over neighborlists */
108 for(iidx=0; iidx<nri; iidx++)
109 {
110 /* Load shift vector for this list */
111 i_shift_offset = DIM3*shiftidx[iidx];
112 shX = shiftvec[i_shift_offset+XX0];
113 shY = shiftvec[i_shift_offset+YY1];
114 shZ = shiftvec[i_shift_offset+ZZ2];
115
116 /* Load limits for loop over neighbors */
117 j_index_start = jindex[iidx];
118 j_index_end = jindex[iidx+1];
119
120 /* Get outer coordinate index */
121 inr = iinr[iidx];
122 i_coord_offset = DIM3*inr;
123
124 /* Load i particle coords and add shift vector */
125 ix0 = shX + x[i_coord_offset+DIM3*0+XX0];
126 iy0 = shY + x[i_coord_offset+DIM3*0+YY1];
127 iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2];
128
129 fix0 = 0.0;
130 fiy0 = 0.0;
131 fiz0 = 0.0;
132
133 /* Load parameters for i particles */
134 iq0 = facel*charge[inr+0];
135 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
136
137 /* Reset potential sums */
138 velecsum = 0.0;
139 vvdwsum = 0.0;
140
141 /* Start inner kernel loop */
142 for(jidx=j_index_start; jidx<j_index_end; jidx++)
143 {
144 /* Get j neighbor index, and coordinate index */
145 jnr = jjnr[jidx];
146 j_coord_offset = DIM3*jnr;
147
148 /* load j atom coordinates */
149 jx0 = x[j_coord_offset+DIM3*0+XX0];
150 jy0 = x[j_coord_offset+DIM3*0+YY1];
151 jz0 = x[j_coord_offset+DIM3*0+ZZ2];
152
153 /* Calculate displacement vector */
154 dx00 = ix0 - jx0;
155 dy00 = iy0 - jy0;
156 dz00 = iz0 - jz0;
157
158 /* Calculate squared distance and things based on it */
159 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
160
161 rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00);
162
163 rinvsq00 = rinv00*rinv00;
164
165 /* Load parameters for j particles */
166 jq0 = charge[jnr+0];
167 vdwjidx0 = 2*vdwtype[jnr+0];
168
169 /**************************
170 * CALCULATE INTERACTIONS *
171 **************************/
172
173 qq00 = iq0*jq0;
174 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
175 c12_00 = vdwparam[vdwioffset0+vdwjidx0+1];
176
177 /* REACTION-FIELD ELECTROSTATICS */
178 velec = qq00*(rinv00+krf*rsq00-crf);
179 felec = qq00*(rinv00*rinvsq00-krf2);
180
181 /* LENNARD-JONES DISPERSION/REPULSION */
182
183 rinvsix = rinvsq00*rinvsq00*rinvsq00;
184 vvdw6 = c6_00*rinvsix;
185 vvdw12 = c12_00*rinvsix*rinvsix;
186 vvdw = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
187 fvdw = (vvdw12-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 44 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*44)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_VF] += outeriter*15 + inneriter
*44;
240}
241/*
242 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomP1P1_F_c
243 * Electrostatics interaction: ReactionField
244 * VdW interaction: LennardJones
245 * Geometry: Particle-Particle
246 * Calculate force/pot: Force
247 */
248void
249nb_kernel_ElecRF_VdwLJ_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;
285 shiftvec = fr->shift_vec[0];
286 fshift = fr->fshift[0];
287 facel = fr->epsfac;
288 charge = mdatoms->chargeA;
289 krf = fr->ic->k_rf;
290 krf2 = krf*2.0;
291 crf = fr->ic->c_rf;
Value stored to 'crf' is never read
292 nvdwtype = fr->ntype;
293 vdwparam = fr->nbfp;
294 vdwtype = mdatoms->typeA;
295
296 outeriter = 0;
297 inneriter = 0;
298
299 /* Start outer loop over neighborlists */
300 for(iidx=0; iidx<nri; iidx++)
301 {
302 /* Load shift vector for this list */
303 i_shift_offset = DIM3*shiftidx[iidx];
304 shX = shiftvec[i_shift_offset+XX0];
305 shY = shiftvec[i_shift_offset+YY1];
306 shZ = shiftvec[i_shift_offset+ZZ2];
307
308 /* Load limits for loop over neighbors */
309 j_index_start = jindex[iidx];
310 j_index_end = jindex[iidx+1];
311
312 /* Get outer coordinate index */
313 inr = iinr[iidx];
314 i_coord_offset = DIM3*inr;
315
316 /* Load i particle coords and add shift vector */
317 ix0 = shX + x[i_coord_offset+DIM3*0+XX0];
318 iy0 = shY + x[i_coord_offset+DIM3*0+YY1];
319 iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2];
320
321 fix0 = 0.0;
322 fiy0 = 0.0;
323 fiz0 = 0.0;
324
325 /* Load parameters for i particles */
326 iq0 = facel*charge[inr+0];
327 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
328
329 /* Start inner kernel loop */
330 for(jidx=j_index_start; jidx<j_index_end; jidx++)
331 {
332 /* Get j neighbor index, and coordinate index */
333 jnr = jjnr[jidx];
334 j_coord_offset = DIM3*jnr;
335
336 /* load j atom coordinates */
337 jx0 = x[j_coord_offset+DIM3*0+XX0];
338 jy0 = x[j_coord_offset+DIM3*0+YY1];
339 jz0 = x[j_coord_offset+DIM3*0+ZZ2];
340
341 /* Calculate displacement vector */
342 dx00 = ix0 - jx0;
343 dy00 = iy0 - jy0;
344 dz00 = iz0 - jz0;
345
346 /* Calculate squared distance and things based on it */
347 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
348
349 rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00);
350
351 rinvsq00 = rinv00*rinv00;
352
353 /* Load parameters for j particles */
354 jq0 = charge[jnr+0];
355 vdwjidx0 = 2*vdwtype[jnr+0];
356
357 /**************************
358 * CALCULATE INTERACTIONS *
359 **************************/
360
361 qq00 = iq0*jq0;
362 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
363 c12_00 = vdwparam[vdwioffset0+vdwjidx0+1];
364
365 /* REACTION-FIELD ELECTROSTATICS */
366 felec = qq00*(rinv00*rinvsq00-krf2);
367
368 /* LENNARD-JONES DISPERSION/REPULSION */
369
370 rinvsix = rinvsq00*rinvsq00*rinvsq00;
371 fvdw = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
372
373 fscal = felec+fvdw;
374
375 /* Calculate temporary vectorial force */
376 tx = fscal*dx00;
377 ty = fscal*dy00;
378 tz = fscal*dz00;
379
380 /* Update vectorial force */
381 fix0 += tx;
382 fiy0 += ty;
383 fiz0 += tz;
384 f[j_coord_offset+DIM3*0+XX0] -= tx;
385 f[j_coord_offset+DIM3*0+YY1] -= ty;
386 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
387
388 /* Inner loop uses 34 flops */
389 }
390 /* End of innermost loop */
391
392 tx = ty = tz = 0;
393 f[i_coord_offset+DIM3*0+XX0] += fix0;
394 f[i_coord_offset+DIM3*0+YY1] += fiy0;
395 f[i_coord_offset+DIM3*0+ZZ2] += fiz0;
396 tx += fix0;
397 ty += fiy0;
398 tz += fiz0;
399 fshift[i_shift_offset+XX0] += tx;
400 fshift[i_shift_offset+YY1] += ty;
401 fshift[i_shift_offset+ZZ2] += tz;
402
403 /* Increment number of inner iterations */
404 inneriter += j_index_end - j_index_start;
405
406 /* Outer loop uses 13 flops */
407 }
408
409 /* Increment number of outer iterations */
410 outeriter += nri;
411
412 /* Update outer/inner flops */
413
414 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*13 + inneriter*34)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_F] += outeriter*13 + inneriter
*34;
415}