File: | gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecNone_VdwLJEw_GeomP1P1_c.c |
Location: | line 101, column 5 |
Description: | Value stored to 'sh_lj_ewald' is never read |
1 | /* |
2 | * This file is part of the GROMACS molecular simulation package. |
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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, |
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8 | * |
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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_VdwLJEw_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_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 | 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; |
Value stored to 'sh_lj_ewald' is never read | |
102 | ewclj2 = ewclj*ewclj; |
103 | ewclj6 = ewclj2*ewclj2*ewclj2; |
104 | |
105 | outeriter = 0; |
106 | inneriter = 0; |
107 | |
108 | /* Start outer loop over neighborlists */ |
109 | for(iidx=0; iidx<nri; iidx++) |
110 | { |
111 | /* Load shift vector for this list */ |
112 | i_shift_offset = DIM3*shiftidx[iidx]; |
113 | shX = shiftvec[i_shift_offset+XX0]; |
114 | shY = shiftvec[i_shift_offset+YY1]; |
115 | shZ = shiftvec[i_shift_offset+ZZ2]; |
116 | |
117 | /* Load limits for loop over neighbors */ |
118 | j_index_start = jindex[iidx]; |
119 | j_index_end = jindex[iidx+1]; |
120 | |
121 | /* Get outer coordinate index */ |
122 | inr = iinr[iidx]; |
123 | i_coord_offset = DIM3*inr; |
124 | |
125 | /* Load i particle coords and add shift vector */ |
126 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
127 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
128 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
129 | |
130 | fix0 = 0.0; |
131 | fiy0 = 0.0; |
132 | fiz0 = 0.0; |
133 | |
134 | /* Load parameters for i particles */ |
135 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
136 | |
137 | /* Reset potential sums */ |
138 | vvdwsum = 0.0; |
139 | |
140 | /* Start inner kernel loop */ |
141 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
142 | { |
143 | /* Get j neighbor index, and coordinate index */ |
144 | jnr = jjnr[jidx]; |
145 | j_coord_offset = DIM3*jnr; |
146 | |
147 | /* load j atom coordinates */ |
148 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
149 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
150 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
151 | |
152 | /* Calculate displacement vector */ |
153 | dx00 = ix0 - jx0; |
154 | dy00 = iy0 - jy0; |
155 | dz00 = iz0 - jz0; |
156 | |
157 | /* Calculate squared distance and things based on it */ |
158 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
159 | |
160 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
161 | |
162 | rinvsq00 = rinv00*rinv00; |
163 | |
164 | /* Load parameters for j particles */ |
165 | vdwjidx0 = 2*vdwtype[jnr+0]; |
166 | |
167 | /************************** |
168 | * CALCULATE INTERACTIONS * |
169 | **************************/ |
170 | |
171 | r00 = rsq00*rinv00; |
172 | |
173 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
174 | c12_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
175 | c6grid_00 = vdwgridparam[vdwioffset0+vdwjidx0]; |
176 | |
177 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
178 | ewcljrsq = ewclj2*rsq00; |
179 | exponent = exp(-ewcljrsq); |
180 | poly = exponent*(1.0 + ewcljrsq + ewcljrsq*ewcljrsq*0.5); |
181 | vvdw6 = (c6_00-c6grid_00*(1.0-poly))*rinvsix; |
182 | vvdw12 = c12_00*rinvsix*rinvsix; |
183 | vvdw = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0); |
184 | fvdw = (vvdw12 - vvdw6 - c6grid_00*(1.0/6.0)*exponent*ewclj6)*rinvsq00; |
185 | |
186 | /* Update potential sums from outer loop */ |
187 | vvdwsum += vvdw; |
188 | |
189 | fscal = fvdw; |
190 | |
191 | /* Calculate temporary vectorial force */ |
192 | tx = fscal*dx00; |
193 | ty = fscal*dy00; |
194 | tz = fscal*dz00; |
195 | |
196 | /* Update vectorial force */ |
197 | fix0 += tx; |
198 | fiy0 += ty; |
199 | fiz0 += tz; |
200 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
201 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
202 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
203 | |
204 | /* Inner loop uses 49 flops */ |
205 | } |
206 | /* End of innermost loop */ |
207 | |
208 | tx = ty = tz = 0; |
209 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
210 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
211 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
212 | tx += fix0; |
213 | ty += fiy0; |
214 | tz += fiz0; |
215 | fshift[i_shift_offset+XX0] += tx; |
216 | fshift[i_shift_offset+YY1] += ty; |
217 | fshift[i_shift_offset+ZZ2] += tz; |
218 | |
219 | ggid = gid[iidx]; |
220 | /* Update potential energies */ |
221 | kernel_data->energygrp_vdw[ggid] += vvdwsum; |
222 | |
223 | /* Increment number of inner iterations */ |
224 | inneriter += j_index_end - j_index_start; |
225 | |
226 | /* Outer loop uses 13 flops */ |
227 | } |
228 | |
229 | /* Increment number of outer iterations */ |
230 | outeriter += nri; |
231 | |
232 | /* Update outer/inner flops */ |
233 | |
234 | inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*13 + inneriter*49)(nrnb)->n[eNR_NBKERNEL_VDW_VF] += outeriter*13 + inneriter *49; |
235 | } |
236 | /* |
237 | * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwLJEw_GeomP1P1_F_c |
238 | * Electrostatics interaction: None |
239 | * VdW interaction: LJEwald |
240 | * Geometry: Particle-Particle |
241 | * Calculate force/pot: Force |
242 | */ |
243 | void |
244 | nb_kernel_ElecNone_VdwLJEw_GeomP1P1_F_c |
245 | (t_nblist * gmx_restrict__restrict nlist, |
246 | rvec * gmx_restrict__restrict xx, |
247 | rvec * gmx_restrict__restrict ff, |
248 | t_forcerec * gmx_restrict__restrict fr, |
249 | t_mdatoms * gmx_restrict__restrict mdatoms, |
250 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
251 | t_nrnb * gmx_restrict__restrict nrnb) |
252 | { |
253 | int i_shift_offset,i_coord_offset,j_coord_offset; |
254 | int j_index_start,j_index_end; |
255 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
256 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
257 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
258 | real *shiftvec,*fshift,*x,*f; |
259 | int vdwioffset0; |
260 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
261 | int vdwjidx0; |
262 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
263 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
264 | int nvdwtype; |
265 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
266 | int *vdwtype; |
267 | real *vdwparam; |
268 | real c6grid_00; |
269 | real ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,sh_lj_ewald; |
270 | real *vdwgridparam; |
271 | |
272 | x = xx[0]; |
273 | f = ff[0]; |
274 | |
275 | nri = nlist->nri; |
276 | iinr = nlist->iinr; |
277 | jindex = nlist->jindex; |
278 | jjnr = nlist->jjnr; |
279 | shiftidx = nlist->shift; |
280 | gid = nlist->gid; |
281 | shiftvec = fr->shift_vec[0]; |
282 | fshift = fr->fshift[0]; |
283 | nvdwtype = fr->ntype; |
284 | vdwparam = fr->nbfp; |
285 | vdwtype = mdatoms->typeA; |
286 | vdwgridparam = fr->ljpme_c6grid; |
287 | ewclj = fr->ewaldcoeff_lj; |
288 | sh_lj_ewald = fr->ic->sh_lj_ewald; |
289 | ewclj2 = ewclj*ewclj; |
290 | ewclj6 = ewclj2*ewclj2*ewclj2; |
291 | |
292 | outeriter = 0; |
293 | inneriter = 0; |
294 | |
295 | /* Start outer loop over neighborlists */ |
296 | for(iidx=0; iidx<nri; iidx++) |
297 | { |
298 | /* Load shift vector for this list */ |
299 | i_shift_offset = DIM3*shiftidx[iidx]; |
300 | shX = shiftvec[i_shift_offset+XX0]; |
301 | shY = shiftvec[i_shift_offset+YY1]; |
302 | shZ = shiftvec[i_shift_offset+ZZ2]; |
303 | |
304 | /* Load limits for loop over neighbors */ |
305 | j_index_start = jindex[iidx]; |
306 | j_index_end = jindex[iidx+1]; |
307 | |
308 | /* Get outer coordinate index */ |
309 | inr = iinr[iidx]; |
310 | i_coord_offset = DIM3*inr; |
311 | |
312 | /* Load i particle coords and add shift vector */ |
313 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
314 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
315 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
316 | |
317 | fix0 = 0.0; |
318 | fiy0 = 0.0; |
319 | fiz0 = 0.0; |
320 | |
321 | /* Load parameters for i particles */ |
322 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
323 | |
324 | /* Start inner kernel loop */ |
325 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
326 | { |
327 | /* Get j neighbor index, and coordinate index */ |
328 | jnr = jjnr[jidx]; |
329 | j_coord_offset = DIM3*jnr; |
330 | |
331 | /* load j atom coordinates */ |
332 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
333 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
334 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
335 | |
336 | /* Calculate displacement vector */ |
337 | dx00 = ix0 - jx0; |
338 | dy00 = iy0 - jy0; |
339 | dz00 = iz0 - jz0; |
340 | |
341 | /* Calculate squared distance and things based on it */ |
342 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
343 | |
344 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
345 | |
346 | rinvsq00 = rinv00*rinv00; |
347 | |
348 | /* Load parameters for j particles */ |
349 | vdwjidx0 = 2*vdwtype[jnr+0]; |
350 | |
351 | /************************** |
352 | * CALCULATE INTERACTIONS * |
353 | **************************/ |
354 | |
355 | r00 = rsq00*rinv00; |
356 | |
357 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
358 | c12_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
359 | c6grid_00 = vdwgridparam[vdwioffset0+vdwjidx0]; |
360 | |
361 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
362 | ewcljrsq = ewclj2*rsq00; |
363 | exponent = exp(-ewcljrsq); |
364 | poly = exponent*(1.0 + ewcljrsq + ewcljrsq*ewcljrsq*0.5); |
365 | fvdw = (((c12_00*rinvsix - c6_00 + c6grid_00*(1.0-poly))*rinvsix) - c6grid_00*(1.0/6.0)*exponent*ewclj6)*rinvsq00; |
366 | |
367 | fscal = fvdw; |
368 | |
369 | /* Calculate temporary vectorial force */ |
370 | tx = fscal*dx00; |
371 | ty = fscal*dy00; |
372 | tz = fscal*dz00; |
373 | |
374 | /* Update vectorial force */ |
375 | fix0 += tx; |
376 | fiy0 += ty; |
377 | fiz0 += tz; |
378 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
379 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
380 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
381 | |
382 | /* Inner loop uses 44 flops */ |
383 | } |
384 | /* End of innermost loop */ |
385 | |
386 | tx = ty = tz = 0; |
387 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
388 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
389 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
390 | tx += fix0; |
391 | ty += fiy0; |
392 | tz += fiz0; |
393 | fshift[i_shift_offset+XX0] += tx; |
394 | fshift[i_shift_offset+YY1] += ty; |
395 | fshift[i_shift_offset+ZZ2] += tz; |
396 | |
397 | /* Increment number of inner iterations */ |
398 | inneriter += j_index_end - j_index_start; |
399 | |
400 | /* Outer loop uses 12 flops */ |
401 | } |
402 | |
403 | /* Increment number of outer iterations */ |
404 | outeriter += nri; |
405 | |
406 | /* Update outer/inner flops */ |
407 | |
408 | inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*12 + inneriter*44)(nrnb)->n[eNR_NBKERNEL_VDW_F] += outeriter*12 + inneriter* 44; |
409 | } |