File: | gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1_c.c |
Location: | line 345, 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 | * |
9 | * GROMACS is free software; you can redistribute it and/or |
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 |
12 | * of the License, or (at your option) any later version. |
13 | * |
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16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
17 | * Lesser General Public License for more details. |
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_ElecEwSw_VdwLJSw_GeomP1P1_VF_c |
51 | * Electrostatics interaction: Ewald |
52 | * VdW interaction: LennardJones |
53 | * Geometry: Particle-Particle |
54 | * Calculate force/pot: PotentialAndForce |
55 | */ |
56 | void |
57 | nb_kernel_ElecEwSw_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 | 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 | int ewitab; |
84 | real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace; |
85 | real *ewtab; |
86 | real rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw; |
87 | |
88 | x = xx[0]; |
89 | f = ff[0]; |
90 | |
91 | nri = nlist->nri; |
92 | iinr = nlist->iinr; |
93 | jindex = nlist->jindex; |
94 | jjnr = nlist->jjnr; |
95 | shiftidx = nlist->shift; |
96 | gid = nlist->gid; |
97 | shiftvec = fr->shift_vec[0]; |
98 | fshift = fr->fshift[0]; |
99 | facel = fr->epsfac; |
100 | charge = mdatoms->chargeA; |
101 | nvdwtype = fr->ntype; |
102 | vdwparam = fr->nbfp; |
103 | vdwtype = mdatoms->typeA; |
104 | |
105 | sh_ewald = fr->ic->sh_ewald; |
106 | ewtab = fr->ic->tabq_coul_FDV0; |
107 | ewtabscale = fr->ic->tabq_scale; |
108 | ewtabhalfspace = 0.5/ewtabscale; |
109 | |
110 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
111 | rcutoff = fr->rcoulomb; |
112 | rcutoff2 = rcutoff*rcutoff; |
113 | |
114 | rswitch = fr->rcoulomb_switch; |
115 | /* Setup switch parameters */ |
116 | d = rcutoff-rswitch; |
117 | swV3 = -10.0/(d*d*d); |
118 | swV4 = 15.0/(d*d*d*d); |
119 | swV5 = -6.0/(d*d*d*d*d); |
120 | swF2 = -30.0/(d*d*d); |
121 | swF3 = 60.0/(d*d*d*d); |
122 | swF4 = -30.0/(d*d*d*d*d); |
123 | |
124 | outeriter = 0; |
125 | inneriter = 0; |
126 | |
127 | /* Start outer loop over neighborlists */ |
128 | for(iidx=0; iidx<nri; iidx++) |
129 | { |
130 | /* Load shift vector for this list */ |
131 | i_shift_offset = DIM3*shiftidx[iidx]; |
132 | shX = shiftvec[i_shift_offset+XX0]; |
133 | shY = shiftvec[i_shift_offset+YY1]; |
134 | shZ = shiftvec[i_shift_offset+ZZ2]; |
135 | |
136 | /* Load limits for loop over neighbors */ |
137 | j_index_start = jindex[iidx]; |
138 | j_index_end = jindex[iidx+1]; |
139 | |
140 | /* Get outer coordinate index */ |
141 | inr = iinr[iidx]; |
142 | i_coord_offset = DIM3*inr; |
143 | |
144 | /* Load i particle coords and add shift vector */ |
145 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
146 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
147 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
148 | |
149 | fix0 = 0.0; |
150 | fiy0 = 0.0; |
151 | fiz0 = 0.0; |
152 | |
153 | /* Load parameters for i particles */ |
154 | iq0 = facel*charge[inr+0]; |
155 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
156 | |
157 | /* Reset potential sums */ |
158 | velecsum = 0.0; |
159 | vvdwsum = 0.0; |
160 | |
161 | /* Start inner kernel loop */ |
162 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
163 | { |
164 | /* Get j neighbor index, and coordinate index */ |
165 | jnr = jjnr[jidx]; |
166 | j_coord_offset = DIM3*jnr; |
167 | |
168 | /* load j atom coordinates */ |
169 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
170 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
171 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
172 | |
173 | /* Calculate displacement vector */ |
174 | dx00 = ix0 - jx0; |
175 | dy00 = iy0 - jy0; |
176 | dz00 = iz0 - jz0; |
177 | |
178 | /* Calculate squared distance and things based on it */ |
179 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
180 | |
181 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
182 | |
183 | rinvsq00 = rinv00*rinv00; |
184 | |
185 | /* Load parameters for j particles */ |
186 | jq0 = charge[jnr+0]; |
187 | vdwjidx0 = 2*vdwtype[jnr+0]; |
188 | |
189 | /************************** |
190 | * CALCULATE INTERACTIONS * |
191 | **************************/ |
192 | |
193 | if (rsq00<rcutoff2) |
194 | { |
195 | |
196 | r00 = rsq00*rinv00; |
197 | |
198 | qq00 = iq0*jq0; |
199 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
200 | c12_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
201 | |
202 | /* EWALD ELECTROSTATICS */ |
203 | |
204 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
205 | ewrt = r00*ewtabscale; |
206 | ewitab = ewrt; |
207 | eweps = ewrt-ewitab; |
208 | ewitab = 4*ewitab; |
209 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
210 | velec = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
211 | felec = qq00*rinv00*(rinvsq00-felec); |
212 | |
213 | /* LENNARD-JONES DISPERSION/REPULSION */ |
214 | |
215 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
216 | vvdw6 = c6_00*rinvsix; |
217 | vvdw12 = c12_00*rinvsix*rinvsix; |
218 | vvdw = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0); |
219 | fvdw = (vvdw12-vvdw6)*rinvsq00; |
220 | |
221 | d = r00-rswitch; |
222 | d = (d>0.0) ? d : 0.0; |
223 | d2 = d*d; |
224 | sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5)); |
225 | |
226 | dsw = d2*(swF2+d*(swF3+d*swF4)); |
227 | |
228 | /* Evaluate switch function */ |
229 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
230 | felec = felec*sw - rinv00*velec*dsw; |
231 | fvdw = fvdw*sw - rinv00*vvdw*dsw; |
232 | velec *= sw; |
233 | vvdw *= sw; |
234 | |
235 | /* Update potential sums from outer loop */ |
236 | velecsum += velec; |
237 | vvdwsum += vvdw; |
238 | |
239 | fscal = felec+fvdw; |
240 | |
241 | /* Calculate temporary vectorial force */ |
242 | tx = fscal*dx00; |
243 | ty = fscal*dy00; |
244 | tz = fscal*dz00; |
245 | |
246 | /* Update vectorial force */ |
247 | fix0 += tx; |
248 | fiy0 += ty; |
249 | fiz0 += tz; |
250 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
251 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
252 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
253 | |
254 | } |
255 | |
256 | /* Inner loop uses 75 flops */ |
257 | } |
258 | /* End of innermost loop */ |
259 | |
260 | tx = ty = tz = 0; |
261 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
262 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
263 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
264 | tx += fix0; |
265 | ty += fiy0; |
266 | tz += fiz0; |
267 | fshift[i_shift_offset+XX0] += tx; |
268 | fshift[i_shift_offset+YY1] += ty; |
269 | fshift[i_shift_offset+ZZ2] += tz; |
270 | |
271 | ggid = gid[iidx]; |
272 | /* Update potential energies */ |
273 | kernel_data->energygrp_elec[ggid] += velecsum; |
274 | kernel_data->energygrp_vdw[ggid] += vvdwsum; |
275 | |
276 | /* Increment number of inner iterations */ |
277 | inneriter += j_index_end - j_index_start; |
278 | |
279 | /* Outer loop uses 15 flops */ |
280 | } |
281 | |
282 | /* Increment number of outer iterations */ |
283 | outeriter += nri; |
284 | |
285 | /* Update outer/inner flops */ |
286 | |
287 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*15 + inneriter*75)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_VF] += outeriter*15 + inneriter *75; |
288 | } |
289 | /* |
290 | * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1_F_c |
291 | * Electrostatics interaction: Ewald |
292 | * VdW interaction: LennardJones |
293 | * Geometry: Particle-Particle |
294 | * Calculate force/pot: Force |
295 | */ |
296 | void |
297 | nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1_F_c |
298 | (t_nblist * gmx_restrict__restrict nlist, |
299 | rvec * gmx_restrict__restrict xx, |
300 | rvec * gmx_restrict__restrict ff, |
301 | t_forcerec * gmx_restrict__restrict fr, |
302 | t_mdatoms * gmx_restrict__restrict mdatoms, |
303 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
304 | t_nrnb * gmx_restrict__restrict nrnb) |
305 | { |
306 | int i_shift_offset,i_coord_offset,j_coord_offset; |
307 | int j_index_start,j_index_end; |
308 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
309 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
310 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
311 | real *shiftvec,*fshift,*x,*f; |
312 | int vdwioffset0; |
313 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
314 | int vdwjidx0; |
315 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
316 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
317 | real velec,felec,velecsum,facel,crf,krf,krf2; |
318 | real *charge; |
319 | int nvdwtype; |
320 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
321 | int *vdwtype; |
322 | real *vdwparam; |
323 | int ewitab; |
324 | real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace; |
325 | real *ewtab; |
326 | real rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw; |
327 | |
328 | x = xx[0]; |
329 | f = ff[0]; |
330 | |
331 | nri = nlist->nri; |
332 | iinr = nlist->iinr; |
333 | jindex = nlist->jindex; |
334 | jjnr = nlist->jjnr; |
335 | shiftidx = nlist->shift; |
336 | gid = nlist->gid; |
337 | shiftvec = fr->shift_vec[0]; |
338 | fshift = fr->fshift[0]; |
339 | facel = fr->epsfac; |
340 | charge = mdatoms->chargeA; |
341 | nvdwtype = fr->ntype; |
342 | vdwparam = fr->nbfp; |
343 | vdwtype = mdatoms->typeA; |
344 | |
345 | sh_ewald = fr->ic->sh_ewald; |
Value stored to 'sh_ewald' is never read | |
346 | ewtab = fr->ic->tabq_coul_FDV0; |
347 | ewtabscale = fr->ic->tabq_scale; |
348 | ewtabhalfspace = 0.5/ewtabscale; |
349 | |
350 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
351 | rcutoff = fr->rcoulomb; |
352 | rcutoff2 = rcutoff*rcutoff; |
353 | |
354 | rswitch = fr->rcoulomb_switch; |
355 | /* Setup switch parameters */ |
356 | d = rcutoff-rswitch; |
357 | swV3 = -10.0/(d*d*d); |
358 | swV4 = 15.0/(d*d*d*d); |
359 | swV5 = -6.0/(d*d*d*d*d); |
360 | swF2 = -30.0/(d*d*d); |
361 | swF3 = 60.0/(d*d*d*d); |
362 | swF4 = -30.0/(d*d*d*d*d); |
363 | |
364 | outeriter = 0; |
365 | inneriter = 0; |
366 | |
367 | /* Start outer loop over neighborlists */ |
368 | for(iidx=0; iidx<nri; iidx++) |
369 | { |
370 | /* Load shift vector for this list */ |
371 | i_shift_offset = DIM3*shiftidx[iidx]; |
372 | shX = shiftvec[i_shift_offset+XX0]; |
373 | shY = shiftvec[i_shift_offset+YY1]; |
374 | shZ = shiftvec[i_shift_offset+ZZ2]; |
375 | |
376 | /* Load limits for loop over neighbors */ |
377 | j_index_start = jindex[iidx]; |
378 | j_index_end = jindex[iidx+1]; |
379 | |
380 | /* Get outer coordinate index */ |
381 | inr = iinr[iidx]; |
382 | i_coord_offset = DIM3*inr; |
383 | |
384 | /* Load i particle coords and add shift vector */ |
385 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
386 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
387 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
388 | |
389 | fix0 = 0.0; |
390 | fiy0 = 0.0; |
391 | fiz0 = 0.0; |
392 | |
393 | /* Load parameters for i particles */ |
394 | iq0 = facel*charge[inr+0]; |
395 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
396 | |
397 | /* Start inner kernel loop */ |
398 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
399 | { |
400 | /* Get j neighbor index, and coordinate index */ |
401 | jnr = jjnr[jidx]; |
402 | j_coord_offset = DIM3*jnr; |
403 | |
404 | /* load j atom coordinates */ |
405 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
406 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
407 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
408 | |
409 | /* Calculate displacement vector */ |
410 | dx00 = ix0 - jx0; |
411 | dy00 = iy0 - jy0; |
412 | dz00 = iz0 - jz0; |
413 | |
414 | /* Calculate squared distance and things based on it */ |
415 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
416 | |
417 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
418 | |
419 | rinvsq00 = rinv00*rinv00; |
420 | |
421 | /* Load parameters for j particles */ |
422 | jq0 = charge[jnr+0]; |
423 | vdwjidx0 = 2*vdwtype[jnr+0]; |
424 | |
425 | /************************** |
426 | * CALCULATE INTERACTIONS * |
427 | **************************/ |
428 | |
429 | if (rsq00<rcutoff2) |
430 | { |
431 | |
432 | r00 = rsq00*rinv00; |
433 | |
434 | qq00 = iq0*jq0; |
435 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
436 | c12_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
437 | |
438 | /* EWALD ELECTROSTATICS */ |
439 | |
440 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
441 | ewrt = r00*ewtabscale; |
442 | ewitab = ewrt; |
443 | eweps = ewrt-ewitab; |
444 | ewitab = 4*ewitab; |
445 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
446 | velec = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
447 | felec = qq00*rinv00*(rinvsq00-felec); |
448 | |
449 | /* LENNARD-JONES DISPERSION/REPULSION */ |
450 | |
451 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
452 | vvdw6 = c6_00*rinvsix; |
453 | vvdw12 = c12_00*rinvsix*rinvsix; |
454 | vvdw = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0); |
455 | fvdw = (vvdw12-vvdw6)*rinvsq00; |
456 | |
457 | d = r00-rswitch; |
458 | d = (d>0.0) ? d : 0.0; |
459 | d2 = d*d; |
460 | sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5)); |
461 | |
462 | dsw = d2*(swF2+d*(swF3+d*swF4)); |
463 | |
464 | /* Evaluate switch function */ |
465 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
466 | felec = felec*sw - rinv00*velec*dsw; |
467 | fvdw = fvdw*sw - rinv00*vvdw*dsw; |
468 | |
469 | fscal = felec+fvdw; |
470 | |
471 | /* Calculate temporary vectorial force */ |
472 | tx = fscal*dx00; |
473 | ty = fscal*dy00; |
474 | tz = fscal*dz00; |
475 | |
476 | /* Update vectorial force */ |
477 | fix0 += tx; |
478 | fiy0 += ty; |
479 | fiz0 += tz; |
480 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
481 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
482 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
483 | |
484 | } |
485 | |
486 | /* Inner loop uses 71 flops */ |
487 | } |
488 | /* End of innermost loop */ |
489 | |
490 | tx = ty = tz = 0; |
491 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
492 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
493 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
494 | tx += fix0; |
495 | ty += fiy0; |
496 | tz += fiz0; |
497 | fshift[i_shift_offset+XX0] += tx; |
498 | fshift[i_shift_offset+YY1] += ty; |
499 | fshift[i_shift_offset+ZZ2] += tz; |
500 | |
501 | /* Increment number of inner iterations */ |
502 | inneriter += j_index_end - j_index_start; |
503 | |
504 | /* Outer loop uses 13 flops */ |
505 | } |
506 | |
507 | /* Increment number of outer iterations */ |
508 | outeriter += nri; |
509 | |
510 | /* Update outer/inner flops */ |
511 | |
512 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*13 + inneriter*71)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_F] += outeriter*13 + inneriter *71; |
513 | } |