File: | gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEw_VdwLJEw_GeomP1P1_c.c |
Location: | line 328, column 5 |
Description: | Value stored to 'sh_ewald' 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 | * |
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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 |
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16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
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18 | * |
19 | * You should have received a copy of the GNU Lesser General Public |
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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_ElecEw_VdwLJEw_GeomP1P1_VF_c |
51 | * Electrostatics interaction: Ewald |
52 | * VdW interaction: LJEwald |
53 | * Geometry: Particle-Particle |
54 | * Calculate force/pot: PotentialAndForce |
55 | */ |
56 | void |
57 | nb_kernel_ElecEw_VdwLJEw_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 | int nvdwtype; |
80 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
81 | int *vdwtype; |
82 | real *vdwparam; |
83 | real c6grid_00; |
84 | real ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,sh_lj_ewald; |
85 | real *vdwgridparam; |
86 | int ewitab; |
87 | real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace; |
88 | real *ewtab; |
89 | |
90 | x = xx[0]; |
91 | f = ff[0]; |
92 | |
93 | nri = nlist->nri; |
94 | iinr = nlist->iinr; |
95 | jindex = nlist->jindex; |
96 | jjnr = nlist->jjnr; |
97 | shiftidx = nlist->shift; |
98 | gid = nlist->gid; |
99 | shiftvec = fr->shift_vec[0]; |
100 | fshift = fr->fshift[0]; |
101 | facel = fr->epsfac; |
102 | charge = mdatoms->chargeA; |
103 | nvdwtype = fr->ntype; |
104 | vdwparam = fr->nbfp; |
105 | vdwtype = mdatoms->typeA; |
106 | vdwgridparam = fr->ljpme_c6grid; |
107 | ewclj = fr->ewaldcoeff_lj; |
108 | sh_lj_ewald = fr->ic->sh_lj_ewald; |
109 | ewclj2 = ewclj*ewclj; |
110 | ewclj6 = ewclj2*ewclj2*ewclj2; |
111 | |
112 | sh_ewald = fr->ic->sh_ewald; |
113 | ewtab = fr->ic->tabq_coul_FDV0; |
114 | ewtabscale = fr->ic->tabq_scale; |
115 | ewtabhalfspace = 0.5/ewtabscale; |
116 | |
117 | outeriter = 0; |
118 | inneriter = 0; |
119 | |
120 | /* Start outer loop over neighborlists */ |
121 | for(iidx=0; iidx<nri; iidx++) |
122 | { |
123 | /* Load shift vector for this list */ |
124 | i_shift_offset = DIM3*shiftidx[iidx]; |
125 | shX = shiftvec[i_shift_offset+XX0]; |
126 | shY = shiftvec[i_shift_offset+YY1]; |
127 | shZ = shiftvec[i_shift_offset+ZZ2]; |
128 | |
129 | /* Load limits for loop over neighbors */ |
130 | j_index_start = jindex[iidx]; |
131 | j_index_end = jindex[iidx+1]; |
132 | |
133 | /* Get outer coordinate index */ |
134 | inr = iinr[iidx]; |
135 | i_coord_offset = DIM3*inr; |
136 | |
137 | /* Load i particle coords and add shift vector */ |
138 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
139 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
140 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
141 | |
142 | fix0 = 0.0; |
143 | fiy0 = 0.0; |
144 | fiz0 = 0.0; |
145 | |
146 | /* Load parameters for i particles */ |
147 | iq0 = facel*charge[inr+0]; |
148 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
149 | |
150 | /* Reset potential sums */ |
151 | velecsum = 0.0; |
152 | vvdwsum = 0.0; |
153 | |
154 | /* Start inner kernel loop */ |
155 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
156 | { |
157 | /* Get j neighbor index, and coordinate index */ |
158 | jnr = jjnr[jidx]; |
159 | j_coord_offset = DIM3*jnr; |
160 | |
161 | /* load j atom coordinates */ |
162 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
163 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
164 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
165 | |
166 | /* Calculate displacement vector */ |
167 | dx00 = ix0 - jx0; |
168 | dy00 = iy0 - jy0; |
169 | dz00 = iz0 - jz0; |
170 | |
171 | /* Calculate squared distance and things based on it */ |
172 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
173 | |
174 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
175 | |
176 | rinvsq00 = rinv00*rinv00; |
177 | |
178 | /* Load parameters for j particles */ |
179 | jq0 = charge[jnr+0]; |
180 | vdwjidx0 = 2*vdwtype[jnr+0]; |
181 | |
182 | /************************** |
183 | * CALCULATE INTERACTIONS * |
184 | **************************/ |
185 | |
186 | r00 = rsq00*rinv00; |
187 | |
188 | qq00 = iq0*jq0; |
189 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
190 | c12_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
191 | c6grid_00 = vdwgridparam[vdwioffset0+vdwjidx0]; |
192 | |
193 | /* EWALD ELECTROSTATICS */ |
194 | |
195 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
196 | ewrt = r00*ewtabscale; |
197 | ewitab = ewrt; |
198 | eweps = ewrt-ewitab; |
199 | ewitab = 4*ewitab; |
200 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
201 | velec = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
202 | felec = qq00*rinv00*(rinvsq00-felec); |
203 | |
204 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
205 | ewcljrsq = ewclj2*rsq00; |
206 | exponent = exp(-ewcljrsq); |
207 | poly = exponent*(1.0 + ewcljrsq + ewcljrsq*ewcljrsq*0.5); |
208 | vvdw6 = (c6_00-c6grid_00*(1.0-poly))*rinvsix; |
209 | vvdw12 = c12_00*rinvsix*rinvsix; |
210 | vvdw = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0); |
211 | fvdw = (vvdw12 - vvdw6 - c6grid_00*(1.0/6.0)*exponent*ewclj6)*rinvsq00; |
212 | |
213 | /* Update potential sums from outer loop */ |
214 | velecsum += velec; |
215 | vvdwsum += vvdw; |
216 | |
217 | fscal = felec+fvdw; |
218 | |
219 | /* Calculate temporary vectorial force */ |
220 | tx = fscal*dx00; |
221 | ty = fscal*dy00; |
222 | tz = fscal*dz00; |
223 | |
224 | /* Update vectorial force */ |
225 | fix0 += tx; |
226 | fiy0 += ty; |
227 | fiz0 += tz; |
228 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
229 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
230 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
231 | |
232 | /* Inner loop uses 67 flops */ |
233 | } |
234 | /* End of innermost loop */ |
235 | |
236 | tx = ty = tz = 0; |
237 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
238 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
239 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
240 | tx += fix0; |
241 | ty += fiy0; |
242 | tz += fiz0; |
243 | fshift[i_shift_offset+XX0] += tx; |
244 | fshift[i_shift_offset+YY1] += ty; |
245 | fshift[i_shift_offset+ZZ2] += tz; |
246 | |
247 | ggid = gid[iidx]; |
248 | /* Update potential energies */ |
249 | kernel_data->energygrp_elec[ggid] += velecsum; |
250 | kernel_data->energygrp_vdw[ggid] += vvdwsum; |
251 | |
252 | /* Increment number of inner iterations */ |
253 | inneriter += j_index_end - j_index_start; |
254 | |
255 | /* Outer loop uses 15 flops */ |
256 | } |
257 | |
258 | /* Increment number of outer iterations */ |
259 | outeriter += nri; |
260 | |
261 | /* Update outer/inner flops */ |
262 | |
263 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*15 + inneriter*67)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_VF] += outeriter*15 + inneriter *67; |
264 | } |
265 | /* |
266 | * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomP1P1_F_c |
267 | * Electrostatics interaction: Ewald |
268 | * VdW interaction: LJEwald |
269 | * Geometry: Particle-Particle |
270 | * Calculate force/pot: Force |
271 | */ |
272 | void |
273 | nb_kernel_ElecEw_VdwLJEw_GeomP1P1_F_c |
274 | (t_nblist * gmx_restrict__restrict nlist, |
275 | rvec * gmx_restrict__restrict xx, |
276 | rvec * gmx_restrict__restrict ff, |
277 | t_forcerec * gmx_restrict__restrict fr, |
278 | t_mdatoms * gmx_restrict__restrict mdatoms, |
279 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
280 | t_nrnb * gmx_restrict__restrict nrnb) |
281 | { |
282 | int i_shift_offset,i_coord_offset,j_coord_offset; |
283 | int j_index_start,j_index_end; |
284 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
285 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
286 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
287 | real *shiftvec,*fshift,*x,*f; |
288 | int vdwioffset0; |
289 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
290 | int vdwjidx0; |
291 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
292 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
293 | real velec,felec,velecsum,facel,crf,krf,krf2; |
294 | real *charge; |
295 | int nvdwtype; |
296 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
297 | int *vdwtype; |
298 | real *vdwparam; |
299 | real c6grid_00; |
300 | real ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,sh_lj_ewald; |
301 | real *vdwgridparam; |
302 | int ewitab; |
303 | real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace; |
304 | real *ewtab; |
305 | |
306 | x = xx[0]; |
307 | f = ff[0]; |
308 | |
309 | nri = nlist->nri; |
310 | iinr = nlist->iinr; |
311 | jindex = nlist->jindex; |
312 | jjnr = nlist->jjnr; |
313 | shiftidx = nlist->shift; |
314 | gid = nlist->gid; |
315 | shiftvec = fr->shift_vec[0]; |
316 | fshift = fr->fshift[0]; |
317 | facel = fr->epsfac; |
318 | charge = mdatoms->chargeA; |
319 | nvdwtype = fr->ntype; |
320 | vdwparam = fr->nbfp; |
321 | vdwtype = mdatoms->typeA; |
322 | vdwgridparam = fr->ljpme_c6grid; |
323 | ewclj = fr->ewaldcoeff_lj; |
324 | sh_lj_ewald = fr->ic->sh_lj_ewald; |
325 | ewclj2 = ewclj*ewclj; |
326 | ewclj6 = ewclj2*ewclj2*ewclj2; |
327 | |
328 | sh_ewald = fr->ic->sh_ewald; |
Value stored to 'sh_ewald' is never read | |
329 | ewtab = fr->ic->tabq_coul_F; |
330 | ewtabscale = fr->ic->tabq_scale; |
331 | ewtabhalfspace = 0.5/ewtabscale; |
332 | |
333 | outeriter = 0; |
334 | inneriter = 0; |
335 | |
336 | /* Start outer loop over neighborlists */ |
337 | for(iidx=0; iidx<nri; iidx++) |
338 | { |
339 | /* Load shift vector for this list */ |
340 | i_shift_offset = DIM3*shiftidx[iidx]; |
341 | shX = shiftvec[i_shift_offset+XX0]; |
342 | shY = shiftvec[i_shift_offset+YY1]; |
343 | shZ = shiftvec[i_shift_offset+ZZ2]; |
344 | |
345 | /* Load limits for loop over neighbors */ |
346 | j_index_start = jindex[iidx]; |
347 | j_index_end = jindex[iidx+1]; |
348 | |
349 | /* Get outer coordinate index */ |
350 | inr = iinr[iidx]; |
351 | i_coord_offset = DIM3*inr; |
352 | |
353 | /* Load i particle coords and add shift vector */ |
354 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
355 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
356 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
357 | |
358 | fix0 = 0.0; |
359 | fiy0 = 0.0; |
360 | fiz0 = 0.0; |
361 | |
362 | /* Load parameters for i particles */ |
363 | iq0 = facel*charge[inr+0]; |
364 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
365 | |
366 | /* Start inner kernel loop */ |
367 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
368 | { |
369 | /* Get j neighbor index, and coordinate index */ |
370 | jnr = jjnr[jidx]; |
371 | j_coord_offset = DIM3*jnr; |
372 | |
373 | /* load j atom coordinates */ |
374 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
375 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
376 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
377 | |
378 | /* Calculate displacement vector */ |
379 | dx00 = ix0 - jx0; |
380 | dy00 = iy0 - jy0; |
381 | dz00 = iz0 - jz0; |
382 | |
383 | /* Calculate squared distance and things based on it */ |
384 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
385 | |
386 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
387 | |
388 | rinvsq00 = rinv00*rinv00; |
389 | |
390 | /* Load parameters for j particles */ |
391 | jq0 = charge[jnr+0]; |
392 | vdwjidx0 = 2*vdwtype[jnr+0]; |
393 | |
394 | /************************** |
395 | * CALCULATE INTERACTIONS * |
396 | **************************/ |
397 | |
398 | r00 = rsq00*rinv00; |
399 | |
400 | qq00 = iq0*jq0; |
401 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
402 | c12_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
403 | c6grid_00 = vdwgridparam[vdwioffset0+vdwjidx0]; |
404 | |
405 | /* EWALD ELECTROSTATICS */ |
406 | |
407 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
408 | ewrt = r00*ewtabscale; |
409 | ewitab = ewrt; |
410 | eweps = ewrt-ewitab; |
411 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
412 | felec = qq00*rinv00*(rinvsq00-felec); |
413 | |
414 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
415 | ewcljrsq = ewclj2*rsq00; |
416 | exponent = exp(-ewcljrsq); |
417 | poly = exponent*(1.0 + ewcljrsq + ewcljrsq*ewcljrsq*0.5); |
418 | fvdw = (((c12_00*rinvsix - c6_00 + c6grid_00*(1.0-poly))*rinvsix) - c6grid_00*(1.0/6.0)*exponent*ewclj6)*rinvsq00; |
419 | |
420 | fscal = felec+fvdw; |
421 | |
422 | /* Calculate temporary vectorial force */ |
423 | tx = fscal*dx00; |
424 | ty = fscal*dy00; |
425 | tz = fscal*dz00; |
426 | |
427 | /* Update vectorial force */ |
428 | fix0 += tx; |
429 | fiy0 += ty; |
430 | fiz0 += tz; |
431 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
432 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
433 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
434 | |
435 | /* Inner loop uses 55 flops */ |
436 | } |
437 | /* End of innermost loop */ |
438 | |
439 | tx = ty = tz = 0; |
440 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
441 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
442 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
443 | tx += fix0; |
444 | ty += fiy0; |
445 | tz += fiz0; |
446 | fshift[i_shift_offset+XX0] += tx; |
447 | fshift[i_shift_offset+YY1] += ty; |
448 | fshift[i_shift_offset+ZZ2] += tz; |
449 | |
450 | /* Increment number of inner iterations */ |
451 | inneriter += j_index_end - j_index_start; |
452 | |
453 | /* Outer loop uses 13 flops */ |
454 | } |
455 | |
456 | /* Increment number of outer iterations */ |
457 | outeriter += nri; |
458 | |
459 | /* Update outer/inner flops */ |
460 | |
461 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*13 + inneriter*55)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_F] += outeriter*13 + inneriter *55; |
462 | } |