File: | gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecNone_VdwLJSw_GeomP1P1_c.c |
Location: | line 299, 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 |
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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_VdwLJSw_GeomP1P1_VF_c |
51 | * Electrostatics interaction: None |
52 | * VdW interaction: LennardJones |
53 | * Geometry: Particle-Particle |
54 | * Calculate force/pot: PotentialAndForce |
55 | */ |
56 | void |
57 | nb_kernel_ElecNone_VdwLJSw_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 = 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 | |
185 | /* LENNARD-JONES DISPERSION/REPULSION */ |
186 | |
187 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
188 | vvdw6 = c6_00*rinvsix; |
189 | vvdw12 = c12_00*rinvsix*rinvsix; |
190 | vvdw = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0); |
191 | fvdw = (vvdw12-vvdw6)*rinvsq00; |
192 | |
193 | d = r00-rswitch; |
194 | d = (d>0.0) ? d : 0.0; |
195 | d2 = d*d; |
196 | sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5)); |
197 | |
198 | dsw = d2*(swF2+d*(swF3+d*swF4)); |
199 | |
200 | /* Evaluate switch function */ |
201 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
202 | fvdw = fvdw*sw - rinv00*vvdw*dsw; |
203 | vvdw *= sw; |
204 | |
205 | /* Update potential sums from outer loop */ |
206 | vvdwsum += vvdw; |
207 | |
208 | fscal = fvdw; |
209 | |
210 | /* Calculate temporary vectorial force */ |
211 | tx = fscal*dx00; |
212 | ty = fscal*dy00; |
213 | tz = fscal*dz00; |
214 | |
215 | /* Update vectorial force */ |
216 | fix0 += tx; |
217 | fiy0 += ty; |
218 | fiz0 += tz; |
219 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
220 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
221 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
222 | |
223 | } |
224 | |
225 | /* Inner loop uses 53 flops */ |
226 | } |
227 | /* End of innermost loop */ |
228 | |
229 | tx = ty = tz = 0; |
230 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
231 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
232 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
233 | tx += fix0; |
234 | ty += fiy0; |
235 | tz += fiz0; |
236 | fshift[i_shift_offset+XX0] += tx; |
237 | fshift[i_shift_offset+YY1] += ty; |
238 | fshift[i_shift_offset+ZZ2] += tz; |
239 | |
240 | ggid = gid[iidx]; |
241 | /* Update potential energies */ |
242 | kernel_data->energygrp_vdw[ggid] += vvdwsum; |
243 | |
244 | /* Increment number of inner iterations */ |
245 | inneriter += j_index_end - j_index_start; |
246 | |
247 | /* Outer loop uses 13 flops */ |
248 | } |
249 | |
250 | /* Increment number of outer iterations */ |
251 | outeriter += nri; |
252 | |
253 | /* Update outer/inner flops */ |
254 | |
255 | inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*13 + inneriter*53)(nrnb)->n[eNR_NBKERNEL_VDW_VF] += outeriter*13 + inneriter *53; |
256 | } |
257 | /* |
258 | * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwLJSw_GeomP1P1_F_c |
259 | * Electrostatics interaction: None |
260 | * VdW interaction: LennardJones |
261 | * Geometry: Particle-Particle |
262 | * Calculate force/pot: Force |
263 | */ |
264 | void |
265 | nb_kernel_ElecNone_VdwLJSw_GeomP1P1_F_c |
266 | (t_nblist * gmx_restrict__restrict nlist, |
267 | rvec * gmx_restrict__restrict xx, |
268 | rvec * gmx_restrict__restrict ff, |
269 | t_forcerec * gmx_restrict__restrict fr, |
270 | t_mdatoms * gmx_restrict__restrict mdatoms, |
271 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
272 | t_nrnb * gmx_restrict__restrict nrnb) |
273 | { |
274 | int i_shift_offset,i_coord_offset,j_coord_offset; |
275 | int j_index_start,j_index_end; |
276 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
277 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
278 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
279 | real *shiftvec,*fshift,*x,*f; |
280 | int vdwioffset0; |
281 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
282 | int vdwjidx0; |
283 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
284 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
285 | int nvdwtype; |
286 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
287 | int *vdwtype; |
288 | real *vdwparam; |
289 | real rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw; |
290 | |
291 | x = xx[0]; |
292 | f = ff[0]; |
293 | |
294 | nri = nlist->nri; |
295 | iinr = nlist->iinr; |
296 | jindex = nlist->jindex; |
297 | jjnr = nlist->jjnr; |
298 | shiftidx = nlist->shift; |
299 | gid = nlist->gid; |
Value stored to 'gid' is never read | |
300 | shiftvec = fr->shift_vec[0]; |
301 | fshift = fr->fshift[0]; |
302 | nvdwtype = fr->ntype; |
303 | vdwparam = fr->nbfp; |
304 | vdwtype = mdatoms->typeA; |
305 | |
306 | rcutoff = fr->rvdw; |
307 | rcutoff2 = rcutoff*rcutoff; |
308 | |
309 | rswitch = fr->rvdw_switch; |
310 | /* Setup switch parameters */ |
311 | d = rcutoff-rswitch; |
312 | swV3 = -10.0/(d*d*d); |
313 | swV4 = 15.0/(d*d*d*d); |
314 | swV5 = -6.0/(d*d*d*d*d); |
315 | swF2 = -30.0/(d*d*d); |
316 | swF3 = 60.0/(d*d*d*d); |
317 | swF4 = -30.0/(d*d*d*d*d); |
318 | |
319 | outeriter = 0; |
320 | inneriter = 0; |
321 | |
322 | /* Start outer loop over neighborlists */ |
323 | for(iidx=0; iidx<nri; iidx++) |
324 | { |
325 | /* Load shift vector for this list */ |
326 | i_shift_offset = DIM3*shiftidx[iidx]; |
327 | shX = shiftvec[i_shift_offset+XX0]; |
328 | shY = shiftvec[i_shift_offset+YY1]; |
329 | shZ = shiftvec[i_shift_offset+ZZ2]; |
330 | |
331 | /* Load limits for loop over neighbors */ |
332 | j_index_start = jindex[iidx]; |
333 | j_index_end = jindex[iidx+1]; |
334 | |
335 | /* Get outer coordinate index */ |
336 | inr = iinr[iidx]; |
337 | i_coord_offset = DIM3*inr; |
338 | |
339 | /* Load i particle coords and add shift vector */ |
340 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
341 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
342 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
343 | |
344 | fix0 = 0.0; |
345 | fiy0 = 0.0; |
346 | fiz0 = 0.0; |
347 | |
348 | /* Load parameters for i particles */ |
349 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
350 | |
351 | /* Start inner kernel loop */ |
352 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
353 | { |
354 | /* Get j neighbor index, and coordinate index */ |
355 | jnr = jjnr[jidx]; |
356 | j_coord_offset = DIM3*jnr; |
357 | |
358 | /* load j atom coordinates */ |
359 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
360 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
361 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
362 | |
363 | /* Calculate displacement vector */ |
364 | dx00 = ix0 - jx0; |
365 | dy00 = iy0 - jy0; |
366 | dz00 = iz0 - jz0; |
367 | |
368 | /* Calculate squared distance and things based on it */ |
369 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
370 | |
371 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
372 | |
373 | rinvsq00 = rinv00*rinv00; |
374 | |
375 | /* Load parameters for j particles */ |
376 | vdwjidx0 = 2*vdwtype[jnr+0]; |
377 | |
378 | /************************** |
379 | * CALCULATE INTERACTIONS * |
380 | **************************/ |
381 | |
382 | if (rsq00<rcutoff2) |
383 | { |
384 | |
385 | r00 = rsq00*rinv00; |
386 | |
387 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
388 | c12_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
389 | |
390 | /* LENNARD-JONES DISPERSION/REPULSION */ |
391 | |
392 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
393 | vvdw6 = c6_00*rinvsix; |
394 | vvdw12 = c12_00*rinvsix*rinvsix; |
395 | vvdw = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0); |
396 | fvdw = (vvdw12-vvdw6)*rinvsq00; |
397 | |
398 | d = r00-rswitch; |
399 | d = (d>0.0) ? d : 0.0; |
400 | d2 = d*d; |
401 | sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5)); |
402 | |
403 | dsw = d2*(swF2+d*(swF3+d*swF4)); |
404 | |
405 | /* Evaluate switch function */ |
406 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
407 | fvdw = fvdw*sw - rinv00*vvdw*dsw; |
408 | |
409 | fscal = fvdw; |
410 | |
411 | /* Calculate temporary vectorial force */ |
412 | tx = fscal*dx00; |
413 | ty = fscal*dy00; |
414 | tz = fscal*dz00; |
415 | |
416 | /* Update vectorial force */ |
417 | fix0 += tx; |
418 | fiy0 += ty; |
419 | fiz0 += tz; |
420 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
421 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
422 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
423 | |
424 | } |
425 | |
426 | /* Inner loop uses 51 flops */ |
427 | } |
428 | /* End of innermost loop */ |
429 | |
430 | tx = ty = tz = 0; |
431 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
432 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
433 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
434 | tx += fix0; |
435 | ty += fiy0; |
436 | tz += fiz0; |
437 | fshift[i_shift_offset+XX0] += tx; |
438 | fshift[i_shift_offset+YY1] += ty; |
439 | fshift[i_shift_offset+ZZ2] += tz; |
440 | |
441 | /* Increment number of inner iterations */ |
442 | inneriter += j_index_end - j_index_start; |
443 | |
444 | /* Outer loop uses 12 flops */ |
445 | } |
446 | |
447 | /* Increment number of outer iterations */ |
448 | outeriter += nri; |
449 | |
450 | /* Update outer/inner flops */ |
451 | |
452 | inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*12 + inneriter*51)(nrnb)->n[eNR_NBKERNEL_VDW_F] += outeriter*12 + inneriter* 51; |
453 | } |