Bug Summary

File:gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwNone_GeomP1P1_c.c
Location:line 274, 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.
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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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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_ElecRFCut_VdwNone_GeomP1P1_VF_c
51 * Electrostatics interaction: ReactionField
52 * VdW interaction: None
53 * Geometry: Particle-Particle
54 * Calculate force/pot: PotentialAndForce
55 */
56void
57nb_kernel_ElecRFCut_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
80 x = xx[0];
81 f = ff[0];
82
83 nri = nlist->nri;
84 iinr = nlist->iinr;
85 jindex = nlist->jindex;
86 jjnr = nlist->jjnr;
87 shiftidx = nlist->shift;
88 gid = nlist->gid;
89 shiftvec = fr->shift_vec[0];
90 fshift = fr->fshift[0];
91 facel = fr->epsfac;
92 charge = mdatoms->chargeA;
93 krf = fr->ic->k_rf;
94 krf2 = krf*2.0;
95 crf = fr->ic->c_rf;
96
97 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
98 rcutoff = fr->rcoulomb;
99 rcutoff2 = rcutoff*rcutoff;
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
133 /* Reset potential sums */
134 velecsum = 0.0;
135
136 /* Start inner kernel loop */
137 for(jidx=j_index_start; jidx<j_index_end; jidx++)
138 {
139 /* Get j neighbor index, and coordinate index */
140 jnr = jjnr[jidx];
141 j_coord_offset = DIM3*jnr;
142
143 /* load j atom coordinates */
144 jx0 = x[j_coord_offset+DIM3*0+XX0];
145 jy0 = x[j_coord_offset+DIM3*0+YY1];
146 jz0 = x[j_coord_offset+DIM3*0+ZZ2];
147
148 /* Calculate displacement vector */
149 dx00 = ix0 - jx0;
150 dy00 = iy0 - jy0;
151 dz00 = iz0 - jz0;
152
153 /* Calculate squared distance and things based on it */
154 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
155
156 rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00);
157
158 rinvsq00 = rinv00*rinv00;
159
160 /* Load parameters for j particles */
161 jq0 = charge[jnr+0];
162
163 /**************************
164 * CALCULATE INTERACTIONS *
165 **************************/
166
167 if (rsq00<rcutoff2)
168 {
169
170 qq00 = iq0*jq0;
171
172 /* REACTION-FIELD ELECTROSTATICS */
173 velec = qq00*(rinv00+krf*rsq00-crf);
174 felec = qq00*(rinv00*rinvsq00-krf2);
175
176 /* Update potential sums from outer loop */
177 velecsum += velec;
178
179 fscal = felec;
180
181 /* Calculate temporary vectorial force */
182 tx = fscal*dx00;
183 ty = fscal*dy00;
184 tz = fscal*dz00;
185
186 /* Update vectorial force */
187 fix0 += tx;
188 fiy0 += ty;
189 fiz0 += tz;
190 f[j_coord_offset+DIM3*0+XX0] -= tx;
191 f[j_coord_offset+DIM3*0+YY1] -= ty;
192 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
193
194 }
195
196 /* Inner loop uses 32 flops */
197 }
198 /* End of innermost loop */
199
200 tx = ty = tz = 0;
201 f[i_coord_offset+DIM3*0+XX0] += fix0;
202 f[i_coord_offset+DIM3*0+YY1] += fiy0;
203 f[i_coord_offset+DIM3*0+ZZ2] += fiz0;
204 tx += fix0;
205 ty += fiy0;
206 tz += fiz0;
207 fshift[i_shift_offset+XX0] += tx;
208 fshift[i_shift_offset+YY1] += ty;
209 fshift[i_shift_offset+ZZ2] += tz;
210
211 ggid = gid[iidx];
212 /* Update potential energies */
213 kernel_data->energygrp_elec[ggid] += velecsum;
214
215 /* Increment number of inner iterations */
216 inneriter += j_index_end - j_index_start;
217
218 /* Outer loop uses 14 flops */
219 }
220
221 /* Increment number of outer iterations */
222 outeriter += nri;
223
224 /* Update outer/inner flops */
225
226 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*14 + inneriter*32)(nrnb)->n[eNR_NBKERNEL_ELEC_VF] += outeriter*14 + inneriter
*32;
227}
228/*
229 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwNone_GeomP1P1_F_c
230 * Electrostatics interaction: ReactionField
231 * VdW interaction: None
232 * Geometry: Particle-Particle
233 * Calculate force/pot: Force
234 */
235void
236nb_kernel_ElecRFCut_VdwNone_GeomP1P1_F_c
237 (t_nblist * gmx_restrict__restrict nlist,
238 rvec * gmx_restrict__restrict xx,
239 rvec * gmx_restrict__restrict ff,
240 t_forcerec * gmx_restrict__restrict fr,
241 t_mdatoms * gmx_restrict__restrict mdatoms,
242 nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data,
243 t_nrnb * gmx_restrict__restrict nrnb)
244{
245 int i_shift_offset,i_coord_offset,j_coord_offset;
246 int j_index_start,j_index_end;
247 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
248 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
249 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
250 real *shiftvec,*fshift,*x,*f;
251 int vdwioffset0;
252 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
253 int vdwjidx0;
254 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
255 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
256 real velec,felec,velecsum,facel,crf,krf,krf2;
257 real *charge;
258
259 x = xx[0];
260 f = ff[0];
261
262 nri = nlist->nri;
263 iinr = nlist->iinr;
264 jindex = nlist->jindex;
265 jjnr = nlist->jjnr;
266 shiftidx = nlist->shift;
267 gid = nlist->gid;
268 shiftvec = fr->shift_vec[0];
269 fshift = fr->fshift[0];
270 facel = fr->epsfac;
271 charge = mdatoms->chargeA;
272 krf = fr->ic->k_rf;
273 krf2 = krf*2.0;
274 crf = fr->ic->c_rf;
Value stored to 'crf' is never read
275
276 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
277 rcutoff = fr->rcoulomb;
278 rcutoff2 = rcutoff*rcutoff;
279
280 outeriter = 0;
281 inneriter = 0;
282
283 /* Start outer loop over neighborlists */
284 for(iidx=0; iidx<nri; iidx++)
285 {
286 /* Load shift vector for this list */
287 i_shift_offset = DIM3*shiftidx[iidx];
288 shX = shiftvec[i_shift_offset+XX0];
289 shY = shiftvec[i_shift_offset+YY1];
290 shZ = shiftvec[i_shift_offset+ZZ2];
291
292 /* Load limits for loop over neighbors */
293 j_index_start = jindex[iidx];
294 j_index_end = jindex[iidx+1];
295
296 /* Get outer coordinate index */
297 inr = iinr[iidx];
298 i_coord_offset = DIM3*inr;
299
300 /* Load i particle coords and add shift vector */
301 ix0 = shX + x[i_coord_offset+DIM3*0+XX0];
302 iy0 = shY + x[i_coord_offset+DIM3*0+YY1];
303 iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2];
304
305 fix0 = 0.0;
306 fiy0 = 0.0;
307 fiz0 = 0.0;
308
309 /* Load parameters for i particles */
310 iq0 = facel*charge[inr+0];
311
312 /* Start inner kernel loop */
313 for(jidx=j_index_start; jidx<j_index_end; jidx++)
314 {
315 /* Get j neighbor index, and coordinate index */
316 jnr = jjnr[jidx];
317 j_coord_offset = DIM3*jnr;
318
319 /* load j atom coordinates */
320 jx0 = x[j_coord_offset+DIM3*0+XX0];
321 jy0 = x[j_coord_offset+DIM3*0+YY1];
322 jz0 = x[j_coord_offset+DIM3*0+ZZ2];
323
324 /* Calculate displacement vector */
325 dx00 = ix0 - jx0;
326 dy00 = iy0 - jy0;
327 dz00 = iz0 - jz0;
328
329 /* Calculate squared distance and things based on it */
330 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
331
332 rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00);
333
334 rinvsq00 = rinv00*rinv00;
335
336 /* Load parameters for j particles */
337 jq0 = charge[jnr+0];
338
339 /**************************
340 * CALCULATE INTERACTIONS *
341 **************************/
342
343 if (rsq00<rcutoff2)
344 {
345
346 qq00 = iq0*jq0;
347
348 /* REACTION-FIELD ELECTROSTATICS */
349 felec = qq00*(rinv00*rinvsq00-krf2);
350
351 fscal = felec;
352
353 /* Calculate temporary vectorial force */
354 tx = fscal*dx00;
355 ty = fscal*dy00;
356 tz = fscal*dz00;
357
358 /* Update vectorial force */
359 fix0 += tx;
360 fiy0 += ty;
361 fiz0 += tz;
362 f[j_coord_offset+DIM3*0+XX0] -= tx;
363 f[j_coord_offset+DIM3*0+YY1] -= ty;
364 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
365
366 }
367
368 /* Inner loop uses 27 flops */
369 }
370 /* End of innermost loop */
371
372 tx = ty = tz = 0;
373 f[i_coord_offset+DIM3*0+XX0] += fix0;
374 f[i_coord_offset+DIM3*0+YY1] += fiy0;
375 f[i_coord_offset+DIM3*0+ZZ2] += fiz0;
376 tx += fix0;
377 ty += fiy0;
378 tz += fiz0;
379 fshift[i_shift_offset+XX0] += tx;
380 fshift[i_shift_offset+YY1] += ty;
381 fshift[i_shift_offset+ZZ2] += tz;
382
383 /* Increment number of inner iterations */
384 inneriter += j_index_end - j_index_start;
385
386 /* Outer loop uses 13 flops */
387 }
388
389 /* Increment number of outer iterations */
390 outeriter += nri;
391
392 /* Update outer/inner flops */
393
394 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*13 + inneriter*27)(nrnb)->n[eNR_NBKERNEL_ELEC_F] += outeriter*13 + inneriter
*27;
395}