File: | gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecNone_VdwLJEwSh_GeomP1P1_c.c |
Location: | line 307, column 5 |
Description: | Value stored to 'rvdw' 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 |
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8 | * |
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18 | * |
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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_ElecNone_VdwLJEwSh_GeomP1P1_VF_c |
51 | * Electrostatics interaction: None |
52 | * VdW interaction: LJEwald |
53 | * Geometry: Particle-Particle |
54 | * Calculate force/pot: PotentialAndForce |
55 | */ |
56 | void |
57 | nb_kernel_ElecNone_VdwLJEwSh_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 | rcutoff = fr->rvdw; |
106 | rcutoff2 = rcutoff*rcutoff; |
107 | |
108 | sh_vdw_invrcut6 = fr->ic->sh_invrc6; |
109 | rvdw = fr->rvdw; |
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 = 2*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 = 2*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 | c12_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
184 | c6grid_00 = vdwgridparam[vdwioffset0+vdwjidx0]; |
185 | |
186 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
187 | ewcljrsq = ewclj2*rsq00; |
188 | exponent = exp(-ewcljrsq); |
189 | poly = exponent*(1.0 + ewcljrsq + ewcljrsq*ewcljrsq*0.5); |
190 | vvdw6 = (c6_00-c6grid_00*(1.0-poly))*rinvsix; |
191 | vvdw12 = c12_00*rinvsix*rinvsix; |
192 | vvdw = (vvdw12 - c12_00*sh_vdw_invrcut6*sh_vdw_invrcut6)*(1.0/12.0) - (vvdw6 - c6_00*sh_vdw_invrcut6 - c6grid_00*sh_lj_ewald)*(1.0/6.0); |
193 | fvdw = (vvdw12 - vvdw6 - c6grid_00*(1.0/6.0)*exponent*ewclj6)*rinvsq00; |
194 | |
195 | /* Update potential sums from outer loop */ |
196 | vvdwsum += vvdw; |
197 | |
198 | fscal = fvdw; |
199 | |
200 | /* Calculate temporary vectorial force */ |
201 | tx = fscal*dx00; |
202 | ty = fscal*dy00; |
203 | tz = fscal*dz00; |
204 | |
205 | /* Update vectorial force */ |
206 | fix0 += tx; |
207 | fiy0 += ty; |
208 | fiz0 += tz; |
209 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
210 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
211 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
212 | |
213 | } |
214 | |
215 | /* Inner loop uses 55 flops */ |
216 | } |
217 | /* End of innermost loop */ |
218 | |
219 | tx = ty = tz = 0; |
220 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
221 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
222 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
223 | tx += fix0; |
224 | ty += fiy0; |
225 | tz += fiz0; |
226 | fshift[i_shift_offset+XX0] += tx; |
227 | fshift[i_shift_offset+YY1] += ty; |
228 | fshift[i_shift_offset+ZZ2] += tz; |
229 | |
230 | ggid = gid[iidx]; |
231 | /* Update potential energies */ |
232 | kernel_data->energygrp_vdw[ggid] += vvdwsum; |
233 | |
234 | /* Increment number of inner iterations */ |
235 | inneriter += j_index_end - j_index_start; |
236 | |
237 | /* Outer loop uses 13 flops */ |
238 | } |
239 | |
240 | /* Increment number of outer iterations */ |
241 | outeriter += nri; |
242 | |
243 | /* Update outer/inner flops */ |
244 | |
245 | inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*13 + inneriter*55)(nrnb)->n[eNR_NBKERNEL_VDW_VF] += outeriter*13 + inneriter *55; |
246 | } |
247 | /* |
248 | * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwLJEwSh_GeomP1P1_F_c |
249 | * Electrostatics interaction: None |
250 | * VdW interaction: LJEwald |
251 | * Geometry: Particle-Particle |
252 | * Calculate force/pot: Force |
253 | */ |
254 | void |
255 | nb_kernel_ElecNone_VdwLJEwSh_GeomP1P1_F_c |
256 | (t_nblist * gmx_restrict__restrict nlist, |
257 | rvec * gmx_restrict__restrict xx, |
258 | rvec * gmx_restrict__restrict ff, |
259 | t_forcerec * gmx_restrict__restrict fr, |
260 | t_mdatoms * gmx_restrict__restrict mdatoms, |
261 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
262 | t_nrnb * gmx_restrict__restrict nrnb) |
263 | { |
264 | int i_shift_offset,i_coord_offset,j_coord_offset; |
265 | int j_index_start,j_index_end; |
266 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
267 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
268 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
269 | real *shiftvec,*fshift,*x,*f; |
270 | int vdwioffset0; |
271 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
272 | int vdwjidx0; |
273 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
274 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
275 | int nvdwtype; |
276 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
277 | int *vdwtype; |
278 | real *vdwparam; |
279 | real c6grid_00; |
280 | real ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,sh_lj_ewald; |
281 | real *vdwgridparam; |
282 | |
283 | x = xx[0]; |
284 | f = ff[0]; |
285 | |
286 | nri = nlist->nri; |
287 | iinr = nlist->iinr; |
288 | jindex = nlist->jindex; |
289 | jjnr = nlist->jjnr; |
290 | shiftidx = nlist->shift; |
291 | gid = nlist->gid; |
292 | shiftvec = fr->shift_vec[0]; |
293 | fshift = fr->fshift[0]; |
294 | nvdwtype = fr->ntype; |
295 | vdwparam = fr->nbfp; |
296 | vdwtype = mdatoms->typeA; |
297 | vdwgridparam = fr->ljpme_c6grid; |
298 | ewclj = fr->ewaldcoeff_lj; |
299 | sh_lj_ewald = fr->ic->sh_lj_ewald; |
300 | ewclj2 = ewclj*ewclj; |
301 | ewclj6 = ewclj2*ewclj2*ewclj2; |
302 | |
303 | rcutoff = fr->rvdw; |
304 | rcutoff2 = rcutoff*rcutoff; |
305 | |
306 | sh_vdw_invrcut6 = fr->ic->sh_invrc6; |
307 | rvdw = fr->rvdw; |
Value stored to 'rvdw' is never read | |
308 | |
309 | outeriter = 0; |
310 | inneriter = 0; |
311 | |
312 | /* Start outer loop over neighborlists */ |
313 | for(iidx=0; iidx<nri; iidx++) |
314 | { |
315 | /* Load shift vector for this list */ |
316 | i_shift_offset = DIM3*shiftidx[iidx]; |
317 | shX = shiftvec[i_shift_offset+XX0]; |
318 | shY = shiftvec[i_shift_offset+YY1]; |
319 | shZ = shiftvec[i_shift_offset+ZZ2]; |
320 | |
321 | /* Load limits for loop over neighbors */ |
322 | j_index_start = jindex[iidx]; |
323 | j_index_end = jindex[iidx+1]; |
324 | |
325 | /* Get outer coordinate index */ |
326 | inr = iinr[iidx]; |
327 | i_coord_offset = DIM3*inr; |
328 | |
329 | /* Load i particle coords and add shift vector */ |
330 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
331 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
332 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
333 | |
334 | fix0 = 0.0; |
335 | fiy0 = 0.0; |
336 | fiz0 = 0.0; |
337 | |
338 | /* Load parameters for i particles */ |
339 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
340 | |
341 | /* Start inner kernel loop */ |
342 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
343 | { |
344 | /* Get j neighbor index, and coordinate index */ |
345 | jnr = jjnr[jidx]; |
346 | j_coord_offset = DIM3*jnr; |
347 | |
348 | /* load j atom coordinates */ |
349 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
350 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
351 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
352 | |
353 | /* Calculate displacement vector */ |
354 | dx00 = ix0 - jx0; |
355 | dy00 = iy0 - jy0; |
356 | dz00 = iz0 - jz0; |
357 | |
358 | /* Calculate squared distance and things based on it */ |
359 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
360 | |
361 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
362 | |
363 | rinvsq00 = rinv00*rinv00; |
364 | |
365 | /* Load parameters for j particles */ |
366 | vdwjidx0 = 2*vdwtype[jnr+0]; |
367 | |
368 | /************************** |
369 | * CALCULATE INTERACTIONS * |
370 | **************************/ |
371 | |
372 | if (rsq00<rcutoff2) |
373 | { |
374 | |
375 | r00 = rsq00*rinv00; |
376 | |
377 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
378 | c12_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
379 | c6grid_00 = vdwgridparam[vdwioffset0+vdwjidx0]; |
380 | |
381 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
382 | ewcljrsq = ewclj2*rsq00; |
383 | exponent = exp(-ewcljrsq); |
384 | poly = exponent*(1.0 + ewcljrsq + ewcljrsq*ewcljrsq*0.5); |
385 | fvdw = (((c12_00*rinvsix - c6_00 + c6grid_00*(1.0-poly))*rinvsix) - c6grid_00*(1.0/6.0)*exponent*ewclj6)*rinvsq00; |
386 | |
387 | fscal = fvdw; |
388 | |
389 | /* Calculate temporary vectorial force */ |
390 | tx = fscal*dx00; |
391 | ty = fscal*dy00; |
392 | tz = fscal*dz00; |
393 | |
394 | /* Update vectorial force */ |
395 | fix0 += tx; |
396 | fiy0 += ty; |
397 | fiz0 += tz; |
398 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
399 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
400 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
401 | |
402 | } |
403 | |
404 | /* Inner loop uses 44 flops */ |
405 | } |
406 | /* End of innermost loop */ |
407 | |
408 | tx = ty = tz = 0; |
409 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
410 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
411 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
412 | tx += fix0; |
413 | ty += fiy0; |
414 | tz += fiz0; |
415 | fshift[i_shift_offset+XX0] += tx; |
416 | fshift[i_shift_offset+YY1] += ty; |
417 | fshift[i_shift_offset+ZZ2] += tz; |
418 | |
419 | /* Increment number of inner iterations */ |
420 | inneriter += j_index_end - j_index_start; |
421 | |
422 | /* Outer loop uses 12 flops */ |
423 | } |
424 | |
425 | /* Increment number of outer iterations */ |
426 | outeriter += nri; |
427 | |
428 | /* Update outer/inner flops */ |
429 | |
430 | inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*12 + inneriter*44)(nrnb)->n[eNR_NBKERNEL_VDW_F] += outeriter*12 + inneriter* 44; |
431 | } |