File: | gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecNone_VdwBhamSw_GeomP1P1_c.c |
Location: | line 300, column 5 |
Description: | Value stored to 'gid' is never read |
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 |
10 | * modify it under the terms of the GNU Lesser General Public License |
11 | * as published by the Free Software Foundation; either version 2.1 |
12 | * of the License, or (at your option) any later version. |
13 | * |
14 | * GROMACS is distributed in the hope that it will be useful, |
15 | * but WITHOUT ANY WARRANTY; without even the implied warranty of |
16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
17 | * Lesser General Public License for more details. |
18 | * |
19 | * You should have received a copy of the GNU Lesser General Public |
20 | * License along with GROMACS; if not, see |
21 | * http://www.gnu.org/licenses, or write to the Free Software Foundation, |
22 | * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. |
23 | * |
24 | * If you want to redistribute modifications to GROMACS, please |
25 | * consider that scientific software is very special. Version |
26 | * control is crucial - bugs must be traceable. We will be happy to |
27 | * consider code for inclusion in the official distribution, but |
28 | * derived work must not be called official GROMACS. Details are found |
29 | * in the README & COPYING files - if they are missing, get the |
30 | * official version at http://www.gromacs.org. |
31 | * |
32 | * To help us fund GROMACS development, we humbly ask that you cite |
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_VdwBhamSw_GeomP1P1_VF_c |
51 | * Electrostatics interaction: None |
52 | * VdW interaction: Buckingham |
53 | * Geometry: Particle-Particle |
54 | * Calculate force/pot: PotentialAndForce |
55 | */ |
56 | void |
57 | nb_kernel_ElecNone_VdwBhamSw_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 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw; |
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 | nvdwtype = fr->ntype; |
95 | vdwparam = fr->nbfp; |
96 | vdwtype = mdatoms->typeA; |
97 | |
98 | rcutoff = fr->rvdw; |
99 | rcutoff2 = rcutoff*rcutoff; |
100 | |
101 | rswitch = fr->rvdw_switch; |
102 | /* Setup switch parameters */ |
103 | d = rcutoff-rswitch; |
104 | swV3 = -10.0/(d*d*d); |
105 | swV4 = 15.0/(d*d*d*d); |
106 | swV5 = -6.0/(d*d*d*d*d); |
107 | swF2 = -30.0/(d*d*d); |
108 | swF3 = 60.0/(d*d*d*d); |
109 | swF4 = -30.0/(d*d*d*d*d); |
110 | |
111 | outeriter = 0; |
112 | inneriter = 0; |
113 | |
114 | /* Start outer loop over neighborlists */ |
115 | for(iidx=0; iidx<nri; iidx++) |
116 | { |
117 | /* Load shift vector for this list */ |
118 | i_shift_offset = DIM3*shiftidx[iidx]; |
119 | shX = shiftvec[i_shift_offset+XX0]; |
120 | shY = shiftvec[i_shift_offset+YY1]; |
121 | shZ = shiftvec[i_shift_offset+ZZ2]; |
122 | |
123 | /* Load limits for loop over neighbors */ |
124 | j_index_start = jindex[iidx]; |
125 | j_index_end = jindex[iidx+1]; |
126 | |
127 | /* Get outer coordinate index */ |
128 | inr = iinr[iidx]; |
129 | i_coord_offset = DIM3*inr; |
130 | |
131 | /* Load i particle coords and add shift vector */ |
132 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
133 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
134 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
135 | |
136 | fix0 = 0.0; |
137 | fiy0 = 0.0; |
138 | fiz0 = 0.0; |
139 | |
140 | /* Load parameters for i particles */ |
141 | vdwioffset0 = 3*nvdwtype*vdwtype[inr+0]; |
142 | |
143 | /* Reset potential sums */ |
144 | vvdwsum = 0.0; |
145 | |
146 | /* Start inner kernel loop */ |
147 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
148 | { |
149 | /* Get j neighbor index, and coordinate index */ |
150 | jnr = jjnr[jidx]; |
151 | j_coord_offset = DIM3*jnr; |
152 | |
153 | /* load j atom coordinates */ |
154 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
155 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
156 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
157 | |
158 | /* Calculate displacement vector */ |
159 | dx00 = ix0 - jx0; |
160 | dy00 = iy0 - jy0; |
161 | dz00 = iz0 - jz0; |
162 | |
163 | /* Calculate squared distance and things based on it */ |
164 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
165 | |
166 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
167 | |
168 | rinvsq00 = rinv00*rinv00; |
169 | |
170 | /* Load parameters for j particles */ |
171 | vdwjidx0 = 3*vdwtype[jnr+0]; |
172 | |
173 | /************************** |
174 | * CALCULATE INTERACTIONS * |
175 | **************************/ |
176 | |
177 | if (rsq00<rcutoff2) |
178 | { |
179 | |
180 | r00 = rsq00*rinv00; |
181 | |
182 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
183 | cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
184 | cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2]; |
185 | |
186 | /* BUCKINGHAM DISPERSION/REPULSION */ |
187 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
188 | vvdw6 = c6_00*rinvsix; |
189 | br = cexp2_00*r00; |
190 | vvdwexp = cexp1_00*exp(-br); |
191 | vvdw = vvdwexp - vvdw6*(1.0/6.0); |
192 | fvdw = (br*vvdwexp-vvdw6)*rinvsq00; |
193 | |
194 | d = r00-rswitch; |
195 | d = (d>0.0) ? d : 0.0; |
196 | d2 = d*d; |
197 | sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5)); |
198 | |
199 | dsw = d2*(swF2+d*(swF3+d*swF4)); |
200 | |
201 | /* Evaluate switch function */ |
202 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
203 | fvdw = fvdw*sw - rinv00*vvdw*dsw; |
204 | vvdw *= sw; |
205 | |
206 | /* Update potential sums from outer loop */ |
207 | vvdwsum += vvdw; |
208 | |
209 | fscal = fvdw; |
210 | |
211 | /* Calculate temporary vectorial force */ |
212 | tx = fscal*dx00; |
213 | ty = fscal*dy00; |
214 | tz = fscal*dz00; |
215 | |
216 | /* Update vectorial force */ |
217 | fix0 += tx; |
218 | fiy0 += ty; |
219 | fiz0 += tz; |
220 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
221 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
222 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
223 | |
224 | } |
225 | |
226 | /* Inner loop uses 79 flops */ |
227 | } |
228 | /* End of innermost loop */ |
229 | |
230 | tx = ty = tz = 0; |
231 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
232 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
233 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
234 | tx += fix0; |
235 | ty += fiy0; |
236 | tz += fiz0; |
237 | fshift[i_shift_offset+XX0] += tx; |
238 | fshift[i_shift_offset+YY1] += ty; |
239 | fshift[i_shift_offset+ZZ2] += tz; |
240 | |
241 | ggid = gid[iidx]; |
242 | /* Update potential energies */ |
243 | kernel_data->energygrp_vdw[ggid] += vvdwsum; |
244 | |
245 | /* Increment number of inner iterations */ |
246 | inneriter += j_index_end - j_index_start; |
247 | |
248 | /* Outer loop uses 13 flops */ |
249 | } |
250 | |
251 | /* Increment number of outer iterations */ |
252 | outeriter += nri; |
253 | |
254 | /* Update outer/inner flops */ |
255 | |
256 | inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*13 + inneriter*79)(nrnb)->n[eNR_NBKERNEL_VDW_VF] += outeriter*13 + inneriter *79; |
257 | } |
258 | /* |
259 | * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwBhamSw_GeomP1P1_F_c |
260 | * Electrostatics interaction: None |
261 | * VdW interaction: Buckingham |
262 | * Geometry: Particle-Particle |
263 | * Calculate force/pot: Force |
264 | */ |
265 | void |
266 | nb_kernel_ElecNone_VdwBhamSw_GeomP1P1_F_c |
267 | (t_nblist * gmx_restrict__restrict nlist, |
268 | rvec * gmx_restrict__restrict xx, |
269 | rvec * gmx_restrict__restrict ff, |
270 | t_forcerec * gmx_restrict__restrict fr, |
271 | t_mdatoms * gmx_restrict__restrict mdatoms, |
272 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
273 | t_nrnb * gmx_restrict__restrict nrnb) |
274 | { |
275 | int i_shift_offset,i_coord_offset,j_coord_offset; |
276 | int j_index_start,j_index_end; |
277 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
278 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
279 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
280 | real *shiftvec,*fshift,*x,*f; |
281 | int vdwioffset0; |
282 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
283 | int vdwjidx0; |
284 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
285 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
286 | int nvdwtype; |
287 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
288 | int *vdwtype; |
289 | real *vdwparam; |
290 | real rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw; |
291 | |
292 | x = xx[0]; |
293 | f = ff[0]; |
294 | |
295 | nri = nlist->nri; |
296 | iinr = nlist->iinr; |
297 | jindex = nlist->jindex; |
298 | jjnr = nlist->jjnr; |
299 | shiftidx = nlist->shift; |
300 | gid = nlist->gid; |
Value stored to 'gid' is never read | |
301 | shiftvec = fr->shift_vec[0]; |
302 | fshift = fr->fshift[0]; |
303 | nvdwtype = fr->ntype; |
304 | vdwparam = fr->nbfp; |
305 | vdwtype = mdatoms->typeA; |
306 | |
307 | rcutoff = fr->rvdw; |
308 | rcutoff2 = rcutoff*rcutoff; |
309 | |
310 | rswitch = fr->rvdw_switch; |
311 | /* Setup switch parameters */ |
312 | d = rcutoff-rswitch; |
313 | swV3 = -10.0/(d*d*d); |
314 | swV4 = 15.0/(d*d*d*d); |
315 | swV5 = -6.0/(d*d*d*d*d); |
316 | swF2 = -30.0/(d*d*d); |
317 | swF3 = 60.0/(d*d*d*d); |
318 | swF4 = -30.0/(d*d*d*d*d); |
319 | |
320 | outeriter = 0; |
321 | inneriter = 0; |
322 | |
323 | /* Start outer loop over neighborlists */ |
324 | for(iidx=0; iidx<nri; iidx++) |
325 | { |
326 | /* Load shift vector for this list */ |
327 | i_shift_offset = DIM3*shiftidx[iidx]; |
328 | shX = shiftvec[i_shift_offset+XX0]; |
329 | shY = shiftvec[i_shift_offset+YY1]; |
330 | shZ = shiftvec[i_shift_offset+ZZ2]; |
331 | |
332 | /* Load limits for loop over neighbors */ |
333 | j_index_start = jindex[iidx]; |
334 | j_index_end = jindex[iidx+1]; |
335 | |
336 | /* Get outer coordinate index */ |
337 | inr = iinr[iidx]; |
338 | i_coord_offset = DIM3*inr; |
339 | |
340 | /* Load i particle coords and add shift vector */ |
341 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
342 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
343 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
344 | |
345 | fix0 = 0.0; |
346 | fiy0 = 0.0; |
347 | fiz0 = 0.0; |
348 | |
349 | /* Load parameters for i particles */ |
350 | vdwioffset0 = 3*nvdwtype*vdwtype[inr+0]; |
351 | |
352 | /* Start inner kernel loop */ |
353 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
354 | { |
355 | /* Get j neighbor index, and coordinate index */ |
356 | jnr = jjnr[jidx]; |
357 | j_coord_offset = DIM3*jnr; |
358 | |
359 | /* load j atom coordinates */ |
360 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
361 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
362 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
363 | |
364 | /* Calculate displacement vector */ |
365 | dx00 = ix0 - jx0; |
366 | dy00 = iy0 - jy0; |
367 | dz00 = iz0 - jz0; |
368 | |
369 | /* Calculate squared distance and things based on it */ |
370 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
371 | |
372 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
373 | |
374 | rinvsq00 = rinv00*rinv00; |
375 | |
376 | /* Load parameters for j particles */ |
377 | vdwjidx0 = 3*vdwtype[jnr+0]; |
378 | |
379 | /************************** |
380 | * CALCULATE INTERACTIONS * |
381 | **************************/ |
382 | |
383 | if (rsq00<rcutoff2) |
384 | { |
385 | |
386 | r00 = rsq00*rinv00; |
387 | |
388 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
389 | cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
390 | cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2]; |
391 | |
392 | /* BUCKINGHAM DISPERSION/REPULSION */ |
393 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
394 | vvdw6 = c6_00*rinvsix; |
395 | br = cexp2_00*r00; |
396 | vvdwexp = cexp1_00*exp(-br); |
397 | vvdw = vvdwexp - vvdw6*(1.0/6.0); |
398 | fvdw = (br*vvdwexp-vvdw6)*rinvsq00; |
399 | |
400 | d = r00-rswitch; |
401 | d = (d>0.0) ? d : 0.0; |
402 | d2 = d*d; |
403 | sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5)); |
404 | |
405 | dsw = d2*(swF2+d*(swF3+d*swF4)); |
406 | |
407 | /* Evaluate switch function */ |
408 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
409 | fvdw = fvdw*sw - rinv00*vvdw*dsw; |
410 | |
411 | fscal = fvdw; |
412 | |
413 | /* Calculate temporary vectorial force */ |
414 | tx = fscal*dx00; |
415 | ty = fscal*dy00; |
416 | tz = fscal*dz00; |
417 | |
418 | /* Update vectorial force */ |
419 | fix0 += tx; |
420 | fiy0 += ty; |
421 | fiz0 += tz; |
422 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
423 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
424 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
425 | |
426 | } |
427 | |
428 | /* Inner loop uses 77 flops */ |
429 | } |
430 | /* End of innermost loop */ |
431 | |
432 | tx = ty = tz = 0; |
433 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
434 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
435 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
436 | tx += fix0; |
437 | ty += fiy0; |
438 | tz += fiz0; |
439 | fshift[i_shift_offset+XX0] += tx; |
440 | fshift[i_shift_offset+YY1] += ty; |
441 | fshift[i_shift_offset+ZZ2] += tz; |
442 | |
443 | /* Increment number of inner iterations */ |
444 | inneriter += j_index_end - j_index_start; |
445 | |
446 | /* Outer loop uses 12 flops */ |
447 | } |
448 | |
449 | /* Increment number of outer iterations */ |
450 | outeriter += nri; |
451 | |
452 | /* Update outer/inner flops */ |
453 | |
454 | inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*12 + inneriter*77)(nrnb)->n[eNR_NBKERNEL_VDW_F] += outeriter*12 + inneriter* 77; |
455 | } |