File: | gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEwSh_VdwNone_GeomP1P1_c.c |
Location: | line 290, 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, |
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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_ElecEwSh_VdwNone_GeomP1P1_VF_c |
51 | * Electrostatics interaction: Ewald |
52 | * VdW interaction: None |
53 | * Geometry: Particle-Particle |
54 | * Calculate force/pot: PotentialAndForce |
55 | */ |
56 | void |
57 | nb_kernel_ElecEwSh_VdwNone_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 ewitab; |
80 | real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace; |
81 | real *ewtab; |
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 | facel = fr->epsfac; |
95 | charge = mdatoms->chargeA; |
96 | |
97 | sh_ewald = fr->ic->sh_ewald; |
98 | ewtab = fr->ic->tabq_coul_FDV0; |
99 | ewtabscale = fr->ic->tabq_scale; |
100 | ewtabhalfspace = 0.5/ewtabscale; |
101 | |
102 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
103 | rcutoff = fr->rcoulomb; |
104 | rcutoff2 = rcutoff*rcutoff; |
105 | |
106 | outeriter = 0; |
107 | inneriter = 0; |
108 | |
109 | /* Start outer loop over neighborlists */ |
110 | for(iidx=0; iidx<nri; iidx++) |
111 | { |
112 | /* Load shift vector for this list */ |
113 | i_shift_offset = DIM3*shiftidx[iidx]; |
114 | shX = shiftvec[i_shift_offset+XX0]; |
115 | shY = shiftvec[i_shift_offset+YY1]; |
116 | shZ = shiftvec[i_shift_offset+ZZ2]; |
117 | |
118 | /* Load limits for loop over neighbors */ |
119 | j_index_start = jindex[iidx]; |
120 | j_index_end = jindex[iidx+1]; |
121 | |
122 | /* Get outer coordinate index */ |
123 | inr = iinr[iidx]; |
124 | i_coord_offset = DIM3*inr; |
125 | |
126 | /* Load i particle coords and add shift vector */ |
127 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
128 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
129 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
130 | |
131 | fix0 = 0.0; |
132 | fiy0 = 0.0; |
133 | fiz0 = 0.0; |
134 | |
135 | /* Load parameters for i particles */ |
136 | iq0 = facel*charge[inr+0]; |
137 | |
138 | /* Reset potential sums */ |
139 | velecsum = 0.0; |
140 | |
141 | /* Start inner kernel loop */ |
142 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
143 | { |
144 | /* Get j neighbor index, and coordinate index */ |
145 | jnr = jjnr[jidx]; |
146 | j_coord_offset = DIM3*jnr; |
147 | |
148 | /* load j atom coordinates */ |
149 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
150 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
151 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
152 | |
153 | /* Calculate displacement vector */ |
154 | dx00 = ix0 - jx0; |
155 | dy00 = iy0 - jy0; |
156 | dz00 = iz0 - jz0; |
157 | |
158 | /* Calculate squared distance and things based on it */ |
159 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
160 | |
161 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
162 | |
163 | rinvsq00 = rinv00*rinv00; |
164 | |
165 | /* Load parameters for j particles */ |
166 | jq0 = charge[jnr+0]; |
167 | |
168 | /************************** |
169 | * CALCULATE INTERACTIONS * |
170 | **************************/ |
171 | |
172 | if (rsq00<rcutoff2) |
173 | { |
174 | |
175 | r00 = rsq00*rinv00; |
176 | |
177 | qq00 = iq0*jq0; |
178 | |
179 | /* EWALD ELECTROSTATICS */ |
180 | |
181 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
182 | ewrt = r00*ewtabscale; |
183 | ewitab = ewrt; |
184 | eweps = ewrt-ewitab; |
185 | ewitab = 4*ewitab; |
186 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
187 | velec = qq00*((rinv00-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
188 | felec = qq00*rinv00*(rinvsq00-felec); |
189 | |
190 | /* Update potential sums from outer loop */ |
191 | velecsum += velec; |
192 | |
193 | fscal = felec; |
194 | |
195 | /* Calculate temporary vectorial force */ |
196 | tx = fscal*dx00; |
197 | ty = fscal*dy00; |
198 | tz = fscal*dz00; |
199 | |
200 | /* Update vectorial force */ |
201 | fix0 += tx; |
202 | fiy0 += ty; |
203 | fiz0 += tz; |
204 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
205 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
206 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
207 | |
208 | } |
209 | |
210 | /* Inner loop uses 42 flops */ |
211 | } |
212 | /* End of innermost loop */ |
213 | |
214 | tx = ty = tz = 0; |
215 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
216 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
217 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
218 | tx += fix0; |
219 | ty += fiy0; |
220 | tz += fiz0; |
221 | fshift[i_shift_offset+XX0] += tx; |
222 | fshift[i_shift_offset+YY1] += ty; |
223 | fshift[i_shift_offset+ZZ2] += tz; |
224 | |
225 | ggid = gid[iidx]; |
226 | /* Update potential energies */ |
227 | kernel_data->energygrp_elec[ggid] += velecsum; |
228 | |
229 | /* Increment number of inner iterations */ |
230 | inneriter += j_index_end - j_index_start; |
231 | |
232 | /* Outer loop uses 14 flops */ |
233 | } |
234 | |
235 | /* Increment number of outer iterations */ |
236 | outeriter += nri; |
237 | |
238 | /* Update outer/inner flops */ |
239 | |
240 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*14 + inneriter*42)(nrnb)->n[eNR_NBKERNEL_ELEC_VF] += outeriter*14 + inneriter *42; |
241 | } |
242 | /* |
243 | * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwNone_GeomP1P1_F_c |
244 | * Electrostatics interaction: Ewald |
245 | * VdW interaction: None |
246 | * Geometry: Particle-Particle |
247 | * Calculate force/pot: Force |
248 | */ |
249 | void |
250 | nb_kernel_ElecEwSh_VdwNone_GeomP1P1_F_c |
251 | (t_nblist * gmx_restrict__restrict nlist, |
252 | rvec * gmx_restrict__restrict xx, |
253 | rvec * gmx_restrict__restrict ff, |
254 | t_forcerec * gmx_restrict__restrict fr, |
255 | t_mdatoms * gmx_restrict__restrict mdatoms, |
256 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
257 | t_nrnb * gmx_restrict__restrict nrnb) |
258 | { |
259 | int i_shift_offset,i_coord_offset,j_coord_offset; |
260 | int j_index_start,j_index_end; |
261 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
262 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
263 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
264 | real *shiftvec,*fshift,*x,*f; |
265 | int vdwioffset0; |
266 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
267 | int vdwjidx0; |
268 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
269 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
270 | real velec,felec,velecsum,facel,crf,krf,krf2; |
271 | real *charge; |
272 | int ewitab; |
273 | real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace; |
274 | real *ewtab; |
275 | |
276 | x = xx[0]; |
277 | f = ff[0]; |
278 | |
279 | nri = nlist->nri; |
280 | iinr = nlist->iinr; |
281 | jindex = nlist->jindex; |
282 | jjnr = nlist->jjnr; |
283 | shiftidx = nlist->shift; |
284 | gid = nlist->gid; |
285 | shiftvec = fr->shift_vec[0]; |
286 | fshift = fr->fshift[0]; |
287 | facel = fr->epsfac; |
288 | charge = mdatoms->chargeA; |
289 | |
290 | sh_ewald = fr->ic->sh_ewald; |
Value stored to 'sh_ewald' is never read | |
291 | ewtab = fr->ic->tabq_coul_F; |
292 | ewtabscale = fr->ic->tabq_scale; |
293 | ewtabhalfspace = 0.5/ewtabscale; |
294 | |
295 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
296 | rcutoff = fr->rcoulomb; |
297 | rcutoff2 = rcutoff*rcutoff; |
298 | |
299 | outeriter = 0; |
300 | inneriter = 0; |
301 | |
302 | /* Start outer loop over neighborlists */ |
303 | for(iidx=0; iidx<nri; iidx++) |
304 | { |
305 | /* Load shift vector for this list */ |
306 | i_shift_offset = DIM3*shiftidx[iidx]; |
307 | shX = shiftvec[i_shift_offset+XX0]; |
308 | shY = shiftvec[i_shift_offset+YY1]; |
309 | shZ = shiftvec[i_shift_offset+ZZ2]; |
310 | |
311 | /* Load limits for loop over neighbors */ |
312 | j_index_start = jindex[iidx]; |
313 | j_index_end = jindex[iidx+1]; |
314 | |
315 | /* Get outer coordinate index */ |
316 | inr = iinr[iidx]; |
317 | i_coord_offset = DIM3*inr; |
318 | |
319 | /* Load i particle coords and add shift vector */ |
320 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
321 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
322 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
323 | |
324 | fix0 = 0.0; |
325 | fiy0 = 0.0; |
326 | fiz0 = 0.0; |
327 | |
328 | /* Load parameters for i particles */ |
329 | iq0 = facel*charge[inr+0]; |
330 | |
331 | /* Start inner kernel loop */ |
332 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
333 | { |
334 | /* Get j neighbor index, and coordinate index */ |
335 | jnr = jjnr[jidx]; |
336 | j_coord_offset = DIM3*jnr; |
337 | |
338 | /* load j atom coordinates */ |
339 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
340 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
341 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
342 | |
343 | /* Calculate displacement vector */ |
344 | dx00 = ix0 - jx0; |
345 | dy00 = iy0 - jy0; |
346 | dz00 = iz0 - jz0; |
347 | |
348 | /* Calculate squared distance and things based on it */ |
349 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
350 | |
351 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
352 | |
353 | rinvsq00 = rinv00*rinv00; |
354 | |
355 | /* Load parameters for j particles */ |
356 | jq0 = charge[jnr+0]; |
357 | |
358 | /************************** |
359 | * CALCULATE INTERACTIONS * |
360 | **************************/ |
361 | |
362 | if (rsq00<rcutoff2) |
363 | { |
364 | |
365 | r00 = rsq00*rinv00; |
366 | |
367 | qq00 = iq0*jq0; |
368 | |
369 | /* EWALD ELECTROSTATICS */ |
370 | |
371 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
372 | ewrt = r00*ewtabscale; |
373 | ewitab = ewrt; |
374 | eweps = ewrt-ewitab; |
375 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
376 | felec = qq00*rinv00*(rinvsq00-felec); |
377 | |
378 | fscal = felec; |
379 | |
380 | /* Calculate temporary vectorial force */ |
381 | tx = fscal*dx00; |
382 | ty = fscal*dy00; |
383 | tz = fscal*dz00; |
384 | |
385 | /* Update vectorial force */ |
386 | fix0 += tx; |
387 | fiy0 += ty; |
388 | fiz0 += tz; |
389 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
390 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
391 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
392 | |
393 | } |
394 | |
395 | /* Inner loop uses 34 flops */ |
396 | } |
397 | /* End of innermost loop */ |
398 | |
399 | tx = ty = tz = 0; |
400 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
401 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
402 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
403 | tx += fix0; |
404 | ty += fiy0; |
405 | tz += fiz0; |
406 | fshift[i_shift_offset+XX0] += tx; |
407 | fshift[i_shift_offset+YY1] += ty; |
408 | fshift[i_shift_offset+ZZ2] += tz; |
409 | |
410 | /* Increment number of inner iterations */ |
411 | inneriter += j_index_end - j_index_start; |
412 | |
413 | /* Outer loop uses 13 flops */ |
414 | } |
415 | |
416 | /* Increment number of outer iterations */ |
417 | outeriter += nri; |
418 | |
419 | /* Update outer/inner flops */ |
420 | |
421 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*13 + inneriter*34)(nrnb)->n[eNR_NBKERNEL_ELEC_F] += outeriter*13 + inneriter *34; |
422 | } |