Bug Summary

File:gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRF_VdwNone_GeomP1P1_c.c
Location:line 258, 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.
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5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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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_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_ElecRF_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 outeriter = 0;
98 inneriter = 0;
99
100 /* Start outer loop over neighborlists */
101 for(iidx=0; iidx<nri; iidx++)
102 {
103 /* Load shift vector for this list */
104 i_shift_offset = DIM3*shiftidx[iidx];
105 shX = shiftvec[i_shift_offset+XX0];
106 shY = shiftvec[i_shift_offset+YY1];
107 shZ = shiftvec[i_shift_offset+ZZ2];
108
109 /* Load limits for loop over neighbors */
110 j_index_start = jindex[iidx];
111 j_index_end = jindex[iidx+1];
112
113 /* Get outer coordinate index */
114 inr = iinr[iidx];
115 i_coord_offset = DIM3*inr;
116
117 /* Load i particle coords and add shift vector */
118 ix0 = shX + x[i_coord_offset+DIM3*0+XX0];
119 iy0 = shY + x[i_coord_offset+DIM3*0+YY1];
120 iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2];
121
122 fix0 = 0.0;
123 fiy0 = 0.0;
124 fiz0 = 0.0;
125
126 /* Load parameters for i particles */
127 iq0 = facel*charge[inr+0];
128
129 /* Reset potential sums */
130 velecsum = 0.0;
131
132 /* Start inner kernel loop */
133 for(jidx=j_index_start; jidx<j_index_end; jidx++)
134 {
135 /* Get j neighbor index, and coordinate index */
136 jnr = jjnr[jidx];
137 j_coord_offset = DIM3*jnr;
138
139 /* load j atom coordinates */
140 jx0 = x[j_coord_offset+DIM3*0+XX0];
141 jy0 = x[j_coord_offset+DIM3*0+YY1];
142 jz0 = x[j_coord_offset+DIM3*0+ZZ2];
143
144 /* Calculate displacement vector */
145 dx00 = ix0 - jx0;
146 dy00 = iy0 - jy0;
147 dz00 = iz0 - jz0;
148
149 /* Calculate squared distance and things based on it */
150 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
151
152 rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00);
153
154 rinvsq00 = rinv00*rinv00;
155
156 /* Load parameters for j particles */
157 jq0 = charge[jnr+0];
158
159 /**************************
160 * CALCULATE INTERACTIONS *
161 **************************/
162
163 qq00 = iq0*jq0;
164
165 /* REACTION-FIELD ELECTROSTATICS */
166 velec = qq00*(rinv00+krf*rsq00-crf);
167 felec = qq00*(rinv00*rinvsq00-krf2);
168
169 /* Update potential sums from outer loop */
170 velecsum += velec;
171
172 fscal = felec;
173
174 /* Calculate temporary vectorial force */
175 tx = fscal*dx00;
176 ty = fscal*dy00;
177 tz = fscal*dz00;
178
179 /* Update vectorial force */
180 fix0 += tx;
181 fiy0 += ty;
182 fiz0 += tz;
183 f[j_coord_offset+DIM3*0+XX0] -= tx;
184 f[j_coord_offset+DIM3*0+YY1] -= ty;
185 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
186
187 /* Inner loop uses 32 flops */
188 }
189 /* End of innermost loop */
190
191 tx = ty = tz = 0;
192 f[i_coord_offset+DIM3*0+XX0] += fix0;
193 f[i_coord_offset+DIM3*0+YY1] += fiy0;
194 f[i_coord_offset+DIM3*0+ZZ2] += fiz0;
195 tx += fix0;
196 ty += fiy0;
197 tz += fiz0;
198 fshift[i_shift_offset+XX0] += tx;
199 fshift[i_shift_offset+YY1] += ty;
200 fshift[i_shift_offset+ZZ2] += tz;
201
202 ggid = gid[iidx];
203 /* Update potential energies */
204 kernel_data->energygrp_elec[ggid] += velecsum;
205
206 /* Increment number of inner iterations */
207 inneriter += j_index_end - j_index_start;
208
209 /* Outer loop uses 14 flops */
210 }
211
212 /* Increment number of outer iterations */
213 outeriter += nri;
214
215 /* Update outer/inner flops */
216
217 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*14 + inneriter*32)(nrnb)->n[eNR_NBKERNEL_ELEC_VF] += outeriter*14 + inneriter
*32;
218}
219/*
220 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwNone_GeomP1P1_F_c
221 * Electrostatics interaction: ReactionField
222 * VdW interaction: None
223 * Geometry: Particle-Particle
224 * Calculate force/pot: Force
225 */
226void
227nb_kernel_ElecRF_VdwNone_GeomP1P1_F_c
228 (t_nblist * gmx_restrict__restrict nlist,
229 rvec * gmx_restrict__restrict xx,
230 rvec * gmx_restrict__restrict ff,
231 t_forcerec * gmx_restrict__restrict fr,
232 t_mdatoms * gmx_restrict__restrict mdatoms,
233 nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data,
234 t_nrnb * gmx_restrict__restrict nrnb)
235{
236 int i_shift_offset,i_coord_offset,j_coord_offset;
237 int j_index_start,j_index_end;
238 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
239 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
240 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
241 real *shiftvec,*fshift,*x,*f;
242 int vdwioffset0;
243 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
244 int vdwjidx0;
245 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
246 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
247 real velec,felec,velecsum,facel,crf,krf,krf2;
248 real *charge;
249
250 x = xx[0];
251 f = ff[0];
252
253 nri = nlist->nri;
254 iinr = nlist->iinr;
255 jindex = nlist->jindex;
256 jjnr = nlist->jjnr;
257 shiftidx = nlist->shift;
258 gid = nlist->gid;
Value stored to 'gid' is never read
259 shiftvec = fr->shift_vec[0];
260 fshift = fr->fshift[0];
261 facel = fr->epsfac;
262 charge = mdatoms->chargeA;
263 krf = fr->ic->k_rf;
264 krf2 = krf*2.0;
265 crf = fr->ic->c_rf;
266
267 outeriter = 0;
268 inneriter = 0;
269
270 /* Start outer loop over neighborlists */
271 for(iidx=0; iidx<nri; iidx++)
272 {
273 /* Load shift vector for this list */
274 i_shift_offset = DIM3*shiftidx[iidx];
275 shX = shiftvec[i_shift_offset+XX0];
276 shY = shiftvec[i_shift_offset+YY1];
277 shZ = shiftvec[i_shift_offset+ZZ2];
278
279 /* Load limits for loop over neighbors */
280 j_index_start = jindex[iidx];
281 j_index_end = jindex[iidx+1];
282
283 /* Get outer coordinate index */
284 inr = iinr[iidx];
285 i_coord_offset = DIM3*inr;
286
287 /* Load i particle coords and add shift vector */
288 ix0 = shX + x[i_coord_offset+DIM3*0+XX0];
289 iy0 = shY + x[i_coord_offset+DIM3*0+YY1];
290 iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2];
291
292 fix0 = 0.0;
293 fiy0 = 0.0;
294 fiz0 = 0.0;
295
296 /* Load parameters for i particles */
297 iq0 = facel*charge[inr+0];
298
299 /* Start inner kernel loop */
300 for(jidx=j_index_start; jidx<j_index_end; jidx++)
301 {
302 /* Get j neighbor index, and coordinate index */
303 jnr = jjnr[jidx];
304 j_coord_offset = DIM3*jnr;
305
306 /* load j atom coordinates */
307 jx0 = x[j_coord_offset+DIM3*0+XX0];
308 jy0 = x[j_coord_offset+DIM3*0+YY1];
309 jz0 = x[j_coord_offset+DIM3*0+ZZ2];
310
311 /* Calculate displacement vector */
312 dx00 = ix0 - jx0;
313 dy00 = iy0 - jy0;
314 dz00 = iz0 - jz0;
315
316 /* Calculate squared distance and things based on it */
317 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
318
319 rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00);
320
321 rinvsq00 = rinv00*rinv00;
322
323 /* Load parameters for j particles */
324 jq0 = charge[jnr+0];
325
326 /**************************
327 * CALCULATE INTERACTIONS *
328 **************************/
329
330 qq00 = iq0*jq0;
331
332 /* REACTION-FIELD ELECTROSTATICS */
333 felec = qq00*(rinv00*rinvsq00-krf2);
334
335 fscal = felec;
336
337 /* Calculate temporary vectorial force */
338 tx = fscal*dx00;
339 ty = fscal*dy00;
340 tz = fscal*dz00;
341
342 /* Update vectorial force */
343 fix0 += tx;
344 fiy0 += ty;
345 fiz0 += tz;
346 f[j_coord_offset+DIM3*0+XX0] -= tx;
347 f[j_coord_offset+DIM3*0+YY1] -= ty;
348 f[j_coord_offset+DIM3*0+ZZ2] -= tz;
349
350 /* Inner loop uses 27 flops */
351 }
352 /* End of innermost loop */
353
354 tx = ty = tz = 0;
355 f[i_coord_offset+DIM3*0+XX0] += fix0;
356 f[i_coord_offset+DIM3*0+YY1] += fiy0;
357 f[i_coord_offset+DIM3*0+ZZ2] += fiz0;
358 tx += fix0;
359 ty += fiy0;
360 tz += fiz0;
361 fshift[i_shift_offset+XX0] += tx;
362 fshift[i_shift_offset+YY1] += ty;
363 fshift[i_shift_offset+ZZ2] += tz;
364
365 /* Increment number of inner iterations */
366 inneriter += j_index_end - j_index_start;
367
368 /* Outer loop uses 13 flops */
369 }
370
371 /* Increment number of outer iterations */
372 outeriter += nri;
373
374 /* Update outer/inner flops */
375
376 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*13 + inneriter*27)(nrnb)->n[eNR_NBKERNEL_ELEC_F] += outeriter*13 + inneriter
*27;
377}