File: | gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_c.c |
Location: | line 484, 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 |
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 |
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18 | * |
19 | * You should have received a copy of the GNU Lesser General Public |
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28 | * derived work must not be called official GROMACS. Details are found |
29 | * in the README & COPYING files - if they are missing, get the |
30 | * official version at http://www.gromacs.org. |
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33 | * the research papers on the package. Check out http://www.gromacs.org. |
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_ElecCSTab_VdwLJ_GeomW4P1_VF_c |
51 | * Electrostatics interaction: CubicSplineTable |
52 | * VdW interaction: LennardJones |
53 | * Geometry: Water4-Particle |
54 | * Calculate force/pot: PotentialAndForce |
55 | */ |
56 | void |
57 | nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_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 vdwioffset1; |
75 | real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
76 | int vdwioffset2; |
77 | real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
78 | int vdwioffset3; |
79 | real ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
80 | int vdwjidx0; |
81 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
82 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
83 | real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10; |
84 | real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20; |
85 | real dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30; |
86 | real velec,felec,velecsum,facel,crf,krf,krf2; |
87 | real *charge; |
88 | int nvdwtype; |
89 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
90 | int *vdwtype; |
91 | real *vdwparam; |
92 | int vfitab; |
93 | real rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF; |
94 | real *vftab; |
95 | |
96 | x = xx[0]; |
97 | f = ff[0]; |
98 | |
99 | nri = nlist->nri; |
100 | iinr = nlist->iinr; |
101 | jindex = nlist->jindex; |
102 | jjnr = nlist->jjnr; |
103 | shiftidx = nlist->shift; |
104 | gid = nlist->gid; |
105 | shiftvec = fr->shift_vec[0]; |
106 | fshift = fr->fshift[0]; |
107 | facel = fr->epsfac; |
108 | charge = mdatoms->chargeA; |
109 | nvdwtype = fr->ntype; |
110 | vdwparam = fr->nbfp; |
111 | vdwtype = mdatoms->typeA; |
112 | |
113 | vftab = kernel_data->table_elec->data; |
114 | vftabscale = kernel_data->table_elec->scale; |
115 | |
116 | /* Setup water-specific parameters */ |
117 | inr = nlist->iinr[0]; |
118 | iq1 = facel*charge[inr+1]; |
119 | iq2 = facel*charge[inr+2]; |
120 | iq3 = facel*charge[inr+3]; |
121 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
122 | |
123 | outeriter = 0; |
124 | inneriter = 0; |
125 | |
126 | /* Start outer loop over neighborlists */ |
127 | for(iidx=0; iidx<nri; iidx++) |
128 | { |
129 | /* Load shift vector for this list */ |
130 | i_shift_offset = DIM3*shiftidx[iidx]; |
131 | shX = shiftvec[i_shift_offset+XX0]; |
132 | shY = shiftvec[i_shift_offset+YY1]; |
133 | shZ = shiftvec[i_shift_offset+ZZ2]; |
134 | |
135 | /* Load limits for loop over neighbors */ |
136 | j_index_start = jindex[iidx]; |
137 | j_index_end = jindex[iidx+1]; |
138 | |
139 | /* Get outer coordinate index */ |
140 | inr = iinr[iidx]; |
141 | i_coord_offset = DIM3*inr; |
142 | |
143 | /* Load i particle coords and add shift vector */ |
144 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
145 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
146 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
147 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
148 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
149 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
150 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
151 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
152 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
153 | ix3 = shX + x[i_coord_offset+DIM3*3+XX0]; |
154 | iy3 = shY + x[i_coord_offset+DIM3*3+YY1]; |
155 | iz3 = shZ + x[i_coord_offset+DIM3*3+ZZ2]; |
156 | |
157 | fix0 = 0.0; |
158 | fiy0 = 0.0; |
159 | fiz0 = 0.0; |
160 | fix1 = 0.0; |
161 | fiy1 = 0.0; |
162 | fiz1 = 0.0; |
163 | fix2 = 0.0; |
164 | fiy2 = 0.0; |
165 | fiz2 = 0.0; |
166 | fix3 = 0.0; |
167 | fiy3 = 0.0; |
168 | fiz3 = 0.0; |
169 | |
170 | /* Reset potential sums */ |
171 | velecsum = 0.0; |
172 | vvdwsum = 0.0; |
173 | |
174 | /* Start inner kernel loop */ |
175 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
176 | { |
177 | /* Get j neighbor index, and coordinate index */ |
178 | jnr = jjnr[jidx]; |
179 | j_coord_offset = DIM3*jnr; |
180 | |
181 | /* load j atom coordinates */ |
182 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
183 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
184 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
185 | |
186 | /* Calculate displacement vector */ |
187 | dx00 = ix0 - jx0; |
188 | dy00 = iy0 - jy0; |
189 | dz00 = iz0 - jz0; |
190 | dx10 = ix1 - jx0; |
191 | dy10 = iy1 - jy0; |
192 | dz10 = iz1 - jz0; |
193 | dx20 = ix2 - jx0; |
194 | dy20 = iy2 - jy0; |
195 | dz20 = iz2 - jz0; |
196 | dx30 = ix3 - jx0; |
197 | dy30 = iy3 - jy0; |
198 | dz30 = iz3 - jz0; |
199 | |
200 | /* Calculate squared distance and things based on it */ |
201 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
202 | rsq10 = dx10*dx10+dy10*dy10+dz10*dz10; |
203 | rsq20 = dx20*dx20+dy20*dy20+dz20*dz20; |
204 | rsq30 = dx30*dx30+dy30*dy30+dz30*dz30; |
205 | |
206 | rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10); |
207 | rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20); |
208 | rinv30 = gmx_invsqrt(rsq30)gmx_software_invsqrt(rsq30); |
209 | |
210 | rinvsq00 = 1.0/rsq00; |
211 | |
212 | /* Load parameters for j particles */ |
213 | jq0 = charge[jnr+0]; |
214 | vdwjidx0 = 2*vdwtype[jnr+0]; |
215 | |
216 | /************************** |
217 | * CALCULATE INTERACTIONS * |
218 | **************************/ |
219 | |
220 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
221 | c12_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
222 | |
223 | /* LENNARD-JONES DISPERSION/REPULSION */ |
224 | |
225 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
226 | vvdw6 = c6_00*rinvsix; |
227 | vvdw12 = c12_00*rinvsix*rinvsix; |
228 | vvdw = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0); |
229 | fvdw = (vvdw12-vvdw6)*rinvsq00; |
230 | |
231 | /* Update potential sums from outer loop */ |
232 | vvdwsum += vvdw; |
233 | |
234 | fscal = fvdw; |
235 | |
236 | /* Calculate temporary vectorial force */ |
237 | tx = fscal*dx00; |
238 | ty = fscal*dy00; |
239 | tz = fscal*dz00; |
240 | |
241 | /* Update vectorial force */ |
242 | fix0 += tx; |
243 | fiy0 += ty; |
244 | fiz0 += tz; |
245 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
246 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
247 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
248 | |
249 | /************************** |
250 | * CALCULATE INTERACTIONS * |
251 | **************************/ |
252 | |
253 | r10 = rsq10*rinv10; |
254 | |
255 | qq10 = iq1*jq0; |
256 | |
257 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
258 | rt = r10*vftabscale; |
259 | vfitab = rt; |
260 | vfeps = rt-vfitab; |
261 | vfitab = 1*4*vfitab; |
262 | |
263 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
264 | Y = vftab[vfitab]; |
265 | F = vftab[vfitab+1]; |
266 | Geps = vfeps*vftab[vfitab+2]; |
267 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
268 | Fp = F+Geps+Heps2; |
269 | VV = Y+vfeps*Fp; |
270 | velec = qq10*VV; |
271 | FF = Fp+Geps+2.0*Heps2; |
272 | felec = -qq10*FF*vftabscale*rinv10; |
273 | |
274 | /* Update potential sums from outer loop */ |
275 | velecsum += velec; |
276 | |
277 | fscal = felec; |
278 | |
279 | /* Calculate temporary vectorial force */ |
280 | tx = fscal*dx10; |
281 | ty = fscal*dy10; |
282 | tz = fscal*dz10; |
283 | |
284 | /* Update vectorial force */ |
285 | fix1 += tx; |
286 | fiy1 += ty; |
287 | fiz1 += tz; |
288 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
289 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
290 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
291 | |
292 | /************************** |
293 | * CALCULATE INTERACTIONS * |
294 | **************************/ |
295 | |
296 | r20 = rsq20*rinv20; |
297 | |
298 | qq20 = iq2*jq0; |
299 | |
300 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
301 | rt = r20*vftabscale; |
302 | vfitab = rt; |
303 | vfeps = rt-vfitab; |
304 | vfitab = 1*4*vfitab; |
305 | |
306 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
307 | Y = vftab[vfitab]; |
308 | F = vftab[vfitab+1]; |
309 | Geps = vfeps*vftab[vfitab+2]; |
310 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
311 | Fp = F+Geps+Heps2; |
312 | VV = Y+vfeps*Fp; |
313 | velec = qq20*VV; |
314 | FF = Fp+Geps+2.0*Heps2; |
315 | felec = -qq20*FF*vftabscale*rinv20; |
316 | |
317 | /* Update potential sums from outer loop */ |
318 | velecsum += velec; |
319 | |
320 | fscal = felec; |
321 | |
322 | /* Calculate temporary vectorial force */ |
323 | tx = fscal*dx20; |
324 | ty = fscal*dy20; |
325 | tz = fscal*dz20; |
326 | |
327 | /* Update vectorial force */ |
328 | fix2 += tx; |
329 | fiy2 += ty; |
330 | fiz2 += tz; |
331 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
332 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
333 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
334 | |
335 | /************************** |
336 | * CALCULATE INTERACTIONS * |
337 | **************************/ |
338 | |
339 | r30 = rsq30*rinv30; |
340 | |
341 | qq30 = iq3*jq0; |
342 | |
343 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
344 | rt = r30*vftabscale; |
345 | vfitab = rt; |
346 | vfeps = rt-vfitab; |
347 | vfitab = 1*4*vfitab; |
348 | |
349 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
350 | Y = vftab[vfitab]; |
351 | F = vftab[vfitab+1]; |
352 | Geps = vfeps*vftab[vfitab+2]; |
353 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
354 | Fp = F+Geps+Heps2; |
355 | VV = Y+vfeps*Fp; |
356 | velec = qq30*VV; |
357 | FF = Fp+Geps+2.0*Heps2; |
358 | felec = -qq30*FF*vftabscale*rinv30; |
359 | |
360 | /* Update potential sums from outer loop */ |
361 | velecsum += velec; |
362 | |
363 | fscal = felec; |
364 | |
365 | /* Calculate temporary vectorial force */ |
366 | tx = fscal*dx30; |
367 | ty = fscal*dy30; |
368 | tz = fscal*dz30; |
369 | |
370 | /* Update vectorial force */ |
371 | fix3 += tx; |
372 | fiy3 += ty; |
373 | fiz3 += tz; |
374 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
375 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
376 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
377 | |
378 | /* Inner loop uses 158 flops */ |
379 | } |
380 | /* End of innermost loop */ |
381 | |
382 | tx = ty = tz = 0; |
383 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
384 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
385 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
386 | tx += fix0; |
387 | ty += fiy0; |
388 | tz += fiz0; |
389 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
390 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
391 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
392 | tx += fix1; |
393 | ty += fiy1; |
394 | tz += fiz1; |
395 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
396 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
397 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
398 | tx += fix2; |
399 | ty += fiy2; |
400 | tz += fiz2; |
401 | f[i_coord_offset+DIM3*3+XX0] += fix3; |
402 | f[i_coord_offset+DIM3*3+YY1] += fiy3; |
403 | f[i_coord_offset+DIM3*3+ZZ2] += fiz3; |
404 | tx += fix3; |
405 | ty += fiy3; |
406 | tz += fiz3; |
407 | fshift[i_shift_offset+XX0] += tx; |
408 | fshift[i_shift_offset+YY1] += ty; |
409 | fshift[i_shift_offset+ZZ2] += tz; |
410 | |
411 | ggid = gid[iidx]; |
412 | /* Update potential energies */ |
413 | kernel_data->energygrp_elec[ggid] += velecsum; |
414 | kernel_data->energygrp_vdw[ggid] += vvdwsum; |
415 | |
416 | /* Increment number of inner iterations */ |
417 | inneriter += j_index_end - j_index_start; |
418 | |
419 | /* Outer loop uses 41 flops */ |
420 | } |
421 | |
422 | /* Increment number of outer iterations */ |
423 | outeriter += nri; |
424 | |
425 | /* Update outer/inner flops */ |
426 | |
427 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*41 + inneriter*158)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4_VF] += outeriter*41 + inneriter *158; |
428 | } |
429 | /* |
430 | * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_F_c |
431 | * Electrostatics interaction: CubicSplineTable |
432 | * VdW interaction: LennardJones |
433 | * Geometry: Water4-Particle |
434 | * Calculate force/pot: Force |
435 | */ |
436 | void |
437 | nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_F_c |
438 | (t_nblist * gmx_restrict__restrict nlist, |
439 | rvec * gmx_restrict__restrict xx, |
440 | rvec * gmx_restrict__restrict ff, |
441 | t_forcerec * gmx_restrict__restrict fr, |
442 | t_mdatoms * gmx_restrict__restrict mdatoms, |
443 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
444 | t_nrnb * gmx_restrict__restrict nrnb) |
445 | { |
446 | int i_shift_offset,i_coord_offset,j_coord_offset; |
447 | int j_index_start,j_index_end; |
448 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
449 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
450 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
451 | real *shiftvec,*fshift,*x,*f; |
452 | int vdwioffset0; |
453 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
454 | int vdwioffset1; |
455 | real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
456 | int vdwioffset2; |
457 | real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
458 | int vdwioffset3; |
459 | real ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
460 | int vdwjidx0; |
461 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
462 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
463 | real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10; |
464 | real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20; |
465 | real dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30; |
466 | real velec,felec,velecsum,facel,crf,krf,krf2; |
467 | real *charge; |
468 | int nvdwtype; |
469 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
470 | int *vdwtype; |
471 | real *vdwparam; |
472 | int vfitab; |
473 | real rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF; |
474 | real *vftab; |
475 | |
476 | x = xx[0]; |
477 | f = ff[0]; |
478 | |
479 | nri = nlist->nri; |
480 | iinr = nlist->iinr; |
481 | jindex = nlist->jindex; |
482 | jjnr = nlist->jjnr; |
483 | shiftidx = nlist->shift; |
484 | gid = nlist->gid; |
Value stored to 'gid' is never read | |
485 | shiftvec = fr->shift_vec[0]; |
486 | fshift = fr->fshift[0]; |
487 | facel = fr->epsfac; |
488 | charge = mdatoms->chargeA; |
489 | nvdwtype = fr->ntype; |
490 | vdwparam = fr->nbfp; |
491 | vdwtype = mdatoms->typeA; |
492 | |
493 | vftab = kernel_data->table_elec->data; |
494 | vftabscale = kernel_data->table_elec->scale; |
495 | |
496 | /* Setup water-specific parameters */ |
497 | inr = nlist->iinr[0]; |
498 | iq1 = facel*charge[inr+1]; |
499 | iq2 = facel*charge[inr+2]; |
500 | iq3 = facel*charge[inr+3]; |
501 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
502 | |
503 | outeriter = 0; |
504 | inneriter = 0; |
505 | |
506 | /* Start outer loop over neighborlists */ |
507 | for(iidx=0; iidx<nri; iidx++) |
508 | { |
509 | /* Load shift vector for this list */ |
510 | i_shift_offset = DIM3*shiftidx[iidx]; |
511 | shX = shiftvec[i_shift_offset+XX0]; |
512 | shY = shiftvec[i_shift_offset+YY1]; |
513 | shZ = shiftvec[i_shift_offset+ZZ2]; |
514 | |
515 | /* Load limits for loop over neighbors */ |
516 | j_index_start = jindex[iidx]; |
517 | j_index_end = jindex[iidx+1]; |
518 | |
519 | /* Get outer coordinate index */ |
520 | inr = iinr[iidx]; |
521 | i_coord_offset = DIM3*inr; |
522 | |
523 | /* Load i particle coords and add shift vector */ |
524 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
525 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
526 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
527 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
528 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
529 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
530 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
531 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
532 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
533 | ix3 = shX + x[i_coord_offset+DIM3*3+XX0]; |
534 | iy3 = shY + x[i_coord_offset+DIM3*3+YY1]; |
535 | iz3 = shZ + x[i_coord_offset+DIM3*3+ZZ2]; |
536 | |
537 | fix0 = 0.0; |
538 | fiy0 = 0.0; |
539 | fiz0 = 0.0; |
540 | fix1 = 0.0; |
541 | fiy1 = 0.0; |
542 | fiz1 = 0.0; |
543 | fix2 = 0.0; |
544 | fiy2 = 0.0; |
545 | fiz2 = 0.0; |
546 | fix3 = 0.0; |
547 | fiy3 = 0.0; |
548 | fiz3 = 0.0; |
549 | |
550 | /* Start inner kernel loop */ |
551 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
552 | { |
553 | /* Get j neighbor index, and coordinate index */ |
554 | jnr = jjnr[jidx]; |
555 | j_coord_offset = DIM3*jnr; |
556 | |
557 | /* load j atom coordinates */ |
558 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
559 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
560 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
561 | |
562 | /* Calculate displacement vector */ |
563 | dx00 = ix0 - jx0; |
564 | dy00 = iy0 - jy0; |
565 | dz00 = iz0 - jz0; |
566 | dx10 = ix1 - jx0; |
567 | dy10 = iy1 - jy0; |
568 | dz10 = iz1 - jz0; |
569 | dx20 = ix2 - jx0; |
570 | dy20 = iy2 - jy0; |
571 | dz20 = iz2 - jz0; |
572 | dx30 = ix3 - jx0; |
573 | dy30 = iy3 - jy0; |
574 | dz30 = iz3 - jz0; |
575 | |
576 | /* Calculate squared distance and things based on it */ |
577 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
578 | rsq10 = dx10*dx10+dy10*dy10+dz10*dz10; |
579 | rsq20 = dx20*dx20+dy20*dy20+dz20*dz20; |
580 | rsq30 = dx30*dx30+dy30*dy30+dz30*dz30; |
581 | |
582 | rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10); |
583 | rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20); |
584 | rinv30 = gmx_invsqrt(rsq30)gmx_software_invsqrt(rsq30); |
585 | |
586 | rinvsq00 = 1.0/rsq00; |
587 | |
588 | /* Load parameters for j particles */ |
589 | jq0 = charge[jnr+0]; |
590 | vdwjidx0 = 2*vdwtype[jnr+0]; |
591 | |
592 | /************************** |
593 | * CALCULATE INTERACTIONS * |
594 | **************************/ |
595 | |
596 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
597 | c12_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
598 | |
599 | /* LENNARD-JONES DISPERSION/REPULSION */ |
600 | |
601 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
602 | fvdw = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00; |
603 | |
604 | fscal = fvdw; |
605 | |
606 | /* Calculate temporary vectorial force */ |
607 | tx = fscal*dx00; |
608 | ty = fscal*dy00; |
609 | tz = fscal*dz00; |
610 | |
611 | /* Update vectorial force */ |
612 | fix0 += tx; |
613 | fiy0 += ty; |
614 | fiz0 += tz; |
615 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
616 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
617 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
618 | |
619 | /************************** |
620 | * CALCULATE INTERACTIONS * |
621 | **************************/ |
622 | |
623 | r10 = rsq10*rinv10; |
624 | |
625 | qq10 = iq1*jq0; |
626 | |
627 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
628 | rt = r10*vftabscale; |
629 | vfitab = rt; |
630 | vfeps = rt-vfitab; |
631 | vfitab = 1*4*vfitab; |
632 | |
633 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
634 | F = vftab[vfitab+1]; |
635 | Geps = vfeps*vftab[vfitab+2]; |
636 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
637 | Fp = F+Geps+Heps2; |
638 | FF = Fp+Geps+2.0*Heps2; |
639 | felec = -qq10*FF*vftabscale*rinv10; |
640 | |
641 | fscal = felec; |
642 | |
643 | /* Calculate temporary vectorial force */ |
644 | tx = fscal*dx10; |
645 | ty = fscal*dy10; |
646 | tz = fscal*dz10; |
647 | |
648 | /* Update vectorial force */ |
649 | fix1 += tx; |
650 | fiy1 += ty; |
651 | fiz1 += tz; |
652 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
653 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
654 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
655 | |
656 | /************************** |
657 | * CALCULATE INTERACTIONS * |
658 | **************************/ |
659 | |
660 | r20 = rsq20*rinv20; |
661 | |
662 | qq20 = iq2*jq0; |
663 | |
664 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
665 | rt = r20*vftabscale; |
666 | vfitab = rt; |
667 | vfeps = rt-vfitab; |
668 | vfitab = 1*4*vfitab; |
669 | |
670 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
671 | F = vftab[vfitab+1]; |
672 | Geps = vfeps*vftab[vfitab+2]; |
673 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
674 | Fp = F+Geps+Heps2; |
675 | FF = Fp+Geps+2.0*Heps2; |
676 | felec = -qq20*FF*vftabscale*rinv20; |
677 | |
678 | fscal = felec; |
679 | |
680 | /* Calculate temporary vectorial force */ |
681 | tx = fscal*dx20; |
682 | ty = fscal*dy20; |
683 | tz = fscal*dz20; |
684 | |
685 | /* Update vectorial force */ |
686 | fix2 += tx; |
687 | fiy2 += ty; |
688 | fiz2 += tz; |
689 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
690 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
691 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
692 | |
693 | /************************** |
694 | * CALCULATE INTERACTIONS * |
695 | **************************/ |
696 | |
697 | r30 = rsq30*rinv30; |
698 | |
699 | qq30 = iq3*jq0; |
700 | |
701 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
702 | rt = r30*vftabscale; |
703 | vfitab = rt; |
704 | vfeps = rt-vfitab; |
705 | vfitab = 1*4*vfitab; |
706 | |
707 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
708 | F = vftab[vfitab+1]; |
709 | Geps = vfeps*vftab[vfitab+2]; |
710 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
711 | Fp = F+Geps+Heps2; |
712 | FF = Fp+Geps+2.0*Heps2; |
713 | felec = -qq30*FF*vftabscale*rinv30; |
714 | |
715 | fscal = felec; |
716 | |
717 | /* Calculate temporary vectorial force */ |
718 | tx = fscal*dx30; |
719 | ty = fscal*dy30; |
720 | tz = fscal*dz30; |
721 | |
722 | /* Update vectorial force */ |
723 | fix3 += tx; |
724 | fiy3 += ty; |
725 | fiz3 += tz; |
726 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
727 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
728 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
729 | |
730 | /* Inner loop uses 141 flops */ |
731 | } |
732 | /* End of innermost loop */ |
733 | |
734 | tx = ty = tz = 0; |
735 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
736 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
737 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
738 | tx += fix0; |
739 | ty += fiy0; |
740 | tz += fiz0; |
741 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
742 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
743 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
744 | tx += fix1; |
745 | ty += fiy1; |
746 | tz += fiz1; |
747 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
748 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
749 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
750 | tx += fix2; |
751 | ty += fiy2; |
752 | tz += fiz2; |
753 | f[i_coord_offset+DIM3*3+XX0] += fix3; |
754 | f[i_coord_offset+DIM3*3+YY1] += fiy3; |
755 | f[i_coord_offset+DIM3*3+ZZ2] += fiz3; |
756 | tx += fix3; |
757 | ty += fiy3; |
758 | tz += fiz3; |
759 | fshift[i_shift_offset+XX0] += tx; |
760 | fshift[i_shift_offset+YY1] += ty; |
761 | fshift[i_shift_offset+ZZ2] += tz; |
762 | |
763 | /* Increment number of inner iterations */ |
764 | inneriter += j_index_end - j_index_start; |
765 | |
766 | /* Outer loop uses 39 flops */ |
767 | } |
768 | |
769 | /* Increment number of outer iterations */ |
770 | outeriter += nri; |
771 | |
772 | /* Update outer/inner flops */ |
773 | |
774 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*39 + inneriter*141)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4_F] += outeriter*39 + inneriter *141; |
775 | } |