File: | gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEw_VdwLJEw_GeomW4P1_c.c |
Location: | line 503, column 5 |
Description: | Value stored to 'sh_lj_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 |
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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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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_ElecEw_VdwLJEw_GeomW4P1_VF_c |
51 | * Electrostatics interaction: Ewald |
52 | * VdW interaction: LJEwald |
53 | * Geometry: Water4-Particle |
54 | * Calculate force/pot: PotentialAndForce |
55 | */ |
56 | void |
57 | nb_kernel_ElecEw_VdwLJEw_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 | real c6grid_00; |
93 | real c6grid_10; |
94 | real c6grid_20; |
95 | real c6grid_30; |
96 | real ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,sh_lj_ewald; |
97 | real *vdwgridparam; |
98 | int ewitab; |
99 | real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace; |
100 | real *ewtab; |
101 | |
102 | x = xx[0]; |
103 | f = ff[0]; |
104 | |
105 | nri = nlist->nri; |
106 | iinr = nlist->iinr; |
107 | jindex = nlist->jindex; |
108 | jjnr = nlist->jjnr; |
109 | shiftidx = nlist->shift; |
110 | gid = nlist->gid; |
111 | shiftvec = fr->shift_vec[0]; |
112 | fshift = fr->fshift[0]; |
113 | facel = fr->epsfac; |
114 | charge = mdatoms->chargeA; |
115 | nvdwtype = fr->ntype; |
116 | vdwparam = fr->nbfp; |
117 | vdwtype = mdatoms->typeA; |
118 | vdwgridparam = fr->ljpme_c6grid; |
119 | ewclj = fr->ewaldcoeff_lj; |
120 | sh_lj_ewald = fr->ic->sh_lj_ewald; |
121 | ewclj2 = ewclj*ewclj; |
122 | ewclj6 = ewclj2*ewclj2*ewclj2; |
123 | |
124 | sh_ewald = fr->ic->sh_ewald; |
125 | ewtab = fr->ic->tabq_coul_FDV0; |
126 | ewtabscale = fr->ic->tabq_scale; |
127 | ewtabhalfspace = 0.5/ewtabscale; |
128 | |
129 | /* Setup water-specific parameters */ |
130 | inr = nlist->iinr[0]; |
131 | iq1 = facel*charge[inr+1]; |
132 | iq2 = facel*charge[inr+2]; |
133 | iq3 = facel*charge[inr+3]; |
134 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
135 | |
136 | outeriter = 0; |
137 | inneriter = 0; |
138 | |
139 | /* Start outer loop over neighborlists */ |
140 | for(iidx=0; iidx<nri; iidx++) |
141 | { |
142 | /* Load shift vector for this list */ |
143 | i_shift_offset = DIM3*shiftidx[iidx]; |
144 | shX = shiftvec[i_shift_offset+XX0]; |
145 | shY = shiftvec[i_shift_offset+YY1]; |
146 | shZ = shiftvec[i_shift_offset+ZZ2]; |
147 | |
148 | /* Load limits for loop over neighbors */ |
149 | j_index_start = jindex[iidx]; |
150 | j_index_end = jindex[iidx+1]; |
151 | |
152 | /* Get outer coordinate index */ |
153 | inr = iinr[iidx]; |
154 | i_coord_offset = DIM3*inr; |
155 | |
156 | /* Load i particle coords and add shift vector */ |
157 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
158 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
159 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
160 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
161 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
162 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
163 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
164 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
165 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
166 | ix3 = shX + x[i_coord_offset+DIM3*3+XX0]; |
167 | iy3 = shY + x[i_coord_offset+DIM3*3+YY1]; |
168 | iz3 = shZ + x[i_coord_offset+DIM3*3+ZZ2]; |
169 | |
170 | fix0 = 0.0; |
171 | fiy0 = 0.0; |
172 | fiz0 = 0.0; |
173 | fix1 = 0.0; |
174 | fiy1 = 0.0; |
175 | fiz1 = 0.0; |
176 | fix2 = 0.0; |
177 | fiy2 = 0.0; |
178 | fiz2 = 0.0; |
179 | fix3 = 0.0; |
180 | fiy3 = 0.0; |
181 | fiz3 = 0.0; |
182 | |
183 | /* Reset potential sums */ |
184 | velecsum = 0.0; |
185 | vvdwsum = 0.0; |
186 | |
187 | /* Start inner kernel loop */ |
188 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
189 | { |
190 | /* Get j neighbor index, and coordinate index */ |
191 | jnr = jjnr[jidx]; |
192 | j_coord_offset = DIM3*jnr; |
193 | |
194 | /* load j atom coordinates */ |
195 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
196 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
197 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
198 | |
199 | /* Calculate displacement vector */ |
200 | dx00 = ix0 - jx0; |
201 | dy00 = iy0 - jy0; |
202 | dz00 = iz0 - jz0; |
203 | dx10 = ix1 - jx0; |
204 | dy10 = iy1 - jy0; |
205 | dz10 = iz1 - jz0; |
206 | dx20 = ix2 - jx0; |
207 | dy20 = iy2 - jy0; |
208 | dz20 = iz2 - jz0; |
209 | dx30 = ix3 - jx0; |
210 | dy30 = iy3 - jy0; |
211 | dz30 = iz3 - jz0; |
212 | |
213 | /* Calculate squared distance and things based on it */ |
214 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
215 | rsq10 = dx10*dx10+dy10*dy10+dz10*dz10; |
216 | rsq20 = dx20*dx20+dy20*dy20+dz20*dz20; |
217 | rsq30 = dx30*dx30+dy30*dy30+dz30*dz30; |
218 | |
219 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
220 | rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10); |
221 | rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20); |
222 | rinv30 = gmx_invsqrt(rsq30)gmx_software_invsqrt(rsq30); |
223 | |
224 | rinvsq00 = rinv00*rinv00; |
225 | rinvsq10 = rinv10*rinv10; |
226 | rinvsq20 = rinv20*rinv20; |
227 | rinvsq30 = rinv30*rinv30; |
228 | |
229 | /* Load parameters for j particles */ |
230 | jq0 = charge[jnr+0]; |
231 | vdwjidx0 = 2*vdwtype[jnr+0]; |
232 | |
233 | /************************** |
234 | * CALCULATE INTERACTIONS * |
235 | **************************/ |
236 | |
237 | r00 = rsq00*rinv00; |
238 | |
239 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
240 | c12_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
241 | c6grid_00 = vdwgridparam[vdwioffset0+vdwjidx0]; |
242 | |
243 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
244 | ewcljrsq = ewclj2*rsq00; |
245 | exponent = exp(-ewcljrsq); |
246 | poly = exponent*(1.0 + ewcljrsq + ewcljrsq*ewcljrsq*0.5); |
247 | vvdw6 = (c6_00-c6grid_00*(1.0-poly))*rinvsix; |
248 | vvdw12 = c12_00*rinvsix*rinvsix; |
249 | vvdw = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0); |
250 | fvdw = (vvdw12 - vvdw6 - c6grid_00*(1.0/6.0)*exponent*ewclj6)*rinvsq00; |
251 | |
252 | /* Update potential sums from outer loop */ |
253 | vvdwsum += vvdw; |
254 | |
255 | fscal = fvdw; |
256 | |
257 | /* Calculate temporary vectorial force */ |
258 | tx = fscal*dx00; |
259 | ty = fscal*dy00; |
260 | tz = fscal*dz00; |
261 | |
262 | /* Update vectorial force */ |
263 | fix0 += tx; |
264 | fiy0 += ty; |
265 | fiz0 += tz; |
266 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
267 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
268 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
269 | |
270 | /************************** |
271 | * CALCULATE INTERACTIONS * |
272 | **************************/ |
273 | |
274 | r10 = rsq10*rinv10; |
275 | |
276 | qq10 = iq1*jq0; |
277 | |
278 | /* EWALD ELECTROSTATICS */ |
279 | |
280 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
281 | ewrt = r10*ewtabscale; |
282 | ewitab = ewrt; |
283 | eweps = ewrt-ewitab; |
284 | ewitab = 4*ewitab; |
285 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
286 | velec = qq10*(rinv10-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
287 | felec = qq10*rinv10*(rinvsq10-felec); |
288 | |
289 | /* Update potential sums from outer loop */ |
290 | velecsum += velec; |
291 | |
292 | fscal = felec; |
293 | |
294 | /* Calculate temporary vectorial force */ |
295 | tx = fscal*dx10; |
296 | ty = fscal*dy10; |
297 | tz = fscal*dz10; |
298 | |
299 | /* Update vectorial force */ |
300 | fix1 += tx; |
301 | fiy1 += ty; |
302 | fiz1 += tz; |
303 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
304 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
305 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
306 | |
307 | /************************** |
308 | * CALCULATE INTERACTIONS * |
309 | **************************/ |
310 | |
311 | r20 = rsq20*rinv20; |
312 | |
313 | qq20 = iq2*jq0; |
314 | |
315 | /* EWALD ELECTROSTATICS */ |
316 | |
317 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
318 | ewrt = r20*ewtabscale; |
319 | ewitab = ewrt; |
320 | eweps = ewrt-ewitab; |
321 | ewitab = 4*ewitab; |
322 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
323 | velec = qq20*(rinv20-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
324 | felec = qq20*rinv20*(rinvsq20-felec); |
325 | |
326 | /* Update potential sums from outer loop */ |
327 | velecsum += velec; |
328 | |
329 | fscal = felec; |
330 | |
331 | /* Calculate temporary vectorial force */ |
332 | tx = fscal*dx20; |
333 | ty = fscal*dy20; |
334 | tz = fscal*dz20; |
335 | |
336 | /* Update vectorial force */ |
337 | fix2 += tx; |
338 | fiy2 += ty; |
339 | fiz2 += tz; |
340 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
341 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
342 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
343 | |
344 | /************************** |
345 | * CALCULATE INTERACTIONS * |
346 | **************************/ |
347 | |
348 | r30 = rsq30*rinv30; |
349 | |
350 | qq30 = iq3*jq0; |
351 | |
352 | /* EWALD ELECTROSTATICS */ |
353 | |
354 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
355 | ewrt = r30*ewtabscale; |
356 | ewitab = ewrt; |
357 | eweps = ewrt-ewitab; |
358 | ewitab = 4*ewitab; |
359 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
360 | velec = qq30*(rinv30-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
361 | felec = qq30*rinv30*(rinvsq30-felec); |
362 | |
363 | /* Update potential sums from outer loop */ |
364 | velecsum += velec; |
365 | |
366 | fscal = felec; |
367 | |
368 | /* Calculate temporary vectorial force */ |
369 | tx = fscal*dx30; |
370 | ty = fscal*dy30; |
371 | tz = fscal*dz30; |
372 | |
373 | /* Update vectorial force */ |
374 | fix3 += tx; |
375 | fiy3 += ty; |
376 | fiz3 += tz; |
377 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
378 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
379 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
380 | |
381 | /* Inner loop uses 172 flops */ |
382 | } |
383 | /* End of innermost loop */ |
384 | |
385 | tx = ty = tz = 0; |
386 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
387 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
388 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
389 | tx += fix0; |
390 | ty += fiy0; |
391 | tz += fiz0; |
392 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
393 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
394 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
395 | tx += fix1; |
396 | ty += fiy1; |
397 | tz += fiz1; |
398 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
399 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
400 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
401 | tx += fix2; |
402 | ty += fiy2; |
403 | tz += fiz2; |
404 | f[i_coord_offset+DIM3*3+XX0] += fix3; |
405 | f[i_coord_offset+DIM3*3+YY1] += fiy3; |
406 | f[i_coord_offset+DIM3*3+ZZ2] += fiz3; |
407 | tx += fix3; |
408 | ty += fiy3; |
409 | tz += fiz3; |
410 | fshift[i_shift_offset+XX0] += tx; |
411 | fshift[i_shift_offset+YY1] += ty; |
412 | fshift[i_shift_offset+ZZ2] += tz; |
413 | |
414 | ggid = gid[iidx]; |
415 | /* Update potential energies */ |
416 | kernel_data->energygrp_elec[ggid] += velecsum; |
417 | kernel_data->energygrp_vdw[ggid] += vvdwsum; |
418 | |
419 | /* Increment number of inner iterations */ |
420 | inneriter += j_index_end - j_index_start; |
421 | |
422 | /* Outer loop uses 41 flops */ |
423 | } |
424 | |
425 | /* Increment number of outer iterations */ |
426 | outeriter += nri; |
427 | |
428 | /* Update outer/inner flops */ |
429 | |
430 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*41 + inneriter*172)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4_VF] += outeriter*41 + inneriter *172; |
431 | } |
432 | /* |
433 | * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomW4P1_F_c |
434 | * Electrostatics interaction: Ewald |
435 | * VdW interaction: LJEwald |
436 | * Geometry: Water4-Particle |
437 | * Calculate force/pot: Force |
438 | */ |
439 | void |
440 | nb_kernel_ElecEw_VdwLJEw_GeomW4P1_F_c |
441 | (t_nblist * gmx_restrict__restrict nlist, |
442 | rvec * gmx_restrict__restrict xx, |
443 | rvec * gmx_restrict__restrict ff, |
444 | t_forcerec * gmx_restrict__restrict fr, |
445 | t_mdatoms * gmx_restrict__restrict mdatoms, |
446 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
447 | t_nrnb * gmx_restrict__restrict nrnb) |
448 | { |
449 | int i_shift_offset,i_coord_offset,j_coord_offset; |
450 | int j_index_start,j_index_end; |
451 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
452 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
453 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
454 | real *shiftvec,*fshift,*x,*f; |
455 | int vdwioffset0; |
456 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
457 | int vdwioffset1; |
458 | real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
459 | int vdwioffset2; |
460 | real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
461 | int vdwioffset3; |
462 | real ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
463 | int vdwjidx0; |
464 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
465 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
466 | real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10; |
467 | real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20; |
468 | real dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30; |
469 | real velec,felec,velecsum,facel,crf,krf,krf2; |
470 | real *charge; |
471 | int nvdwtype; |
472 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
473 | int *vdwtype; |
474 | real *vdwparam; |
475 | real c6grid_00; |
476 | real c6grid_10; |
477 | real c6grid_20; |
478 | real c6grid_30; |
479 | real ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,sh_lj_ewald; |
480 | real *vdwgridparam; |
481 | int ewitab; |
482 | real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace; |
483 | real *ewtab; |
484 | |
485 | x = xx[0]; |
486 | f = ff[0]; |
487 | |
488 | nri = nlist->nri; |
489 | iinr = nlist->iinr; |
490 | jindex = nlist->jindex; |
491 | jjnr = nlist->jjnr; |
492 | shiftidx = nlist->shift; |
493 | gid = nlist->gid; |
494 | shiftvec = fr->shift_vec[0]; |
495 | fshift = fr->fshift[0]; |
496 | facel = fr->epsfac; |
497 | charge = mdatoms->chargeA; |
498 | nvdwtype = fr->ntype; |
499 | vdwparam = fr->nbfp; |
500 | vdwtype = mdatoms->typeA; |
501 | vdwgridparam = fr->ljpme_c6grid; |
502 | ewclj = fr->ewaldcoeff_lj; |
503 | sh_lj_ewald = fr->ic->sh_lj_ewald; |
Value stored to 'sh_lj_ewald' is never read | |
504 | ewclj2 = ewclj*ewclj; |
505 | ewclj6 = ewclj2*ewclj2*ewclj2; |
506 | |
507 | sh_ewald = fr->ic->sh_ewald; |
508 | ewtab = fr->ic->tabq_coul_F; |
509 | ewtabscale = fr->ic->tabq_scale; |
510 | ewtabhalfspace = 0.5/ewtabscale; |
511 | |
512 | /* Setup water-specific parameters */ |
513 | inr = nlist->iinr[0]; |
514 | iq1 = facel*charge[inr+1]; |
515 | iq2 = facel*charge[inr+2]; |
516 | iq3 = facel*charge[inr+3]; |
517 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
518 | |
519 | outeriter = 0; |
520 | inneriter = 0; |
521 | |
522 | /* Start outer loop over neighborlists */ |
523 | for(iidx=0; iidx<nri; iidx++) |
524 | { |
525 | /* Load shift vector for this list */ |
526 | i_shift_offset = DIM3*shiftidx[iidx]; |
527 | shX = shiftvec[i_shift_offset+XX0]; |
528 | shY = shiftvec[i_shift_offset+YY1]; |
529 | shZ = shiftvec[i_shift_offset+ZZ2]; |
530 | |
531 | /* Load limits for loop over neighbors */ |
532 | j_index_start = jindex[iidx]; |
533 | j_index_end = jindex[iidx+1]; |
534 | |
535 | /* Get outer coordinate index */ |
536 | inr = iinr[iidx]; |
537 | i_coord_offset = DIM3*inr; |
538 | |
539 | /* Load i particle coords and add shift vector */ |
540 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
541 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
542 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
543 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
544 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
545 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
546 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
547 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
548 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
549 | ix3 = shX + x[i_coord_offset+DIM3*3+XX0]; |
550 | iy3 = shY + x[i_coord_offset+DIM3*3+YY1]; |
551 | iz3 = shZ + x[i_coord_offset+DIM3*3+ZZ2]; |
552 | |
553 | fix0 = 0.0; |
554 | fiy0 = 0.0; |
555 | fiz0 = 0.0; |
556 | fix1 = 0.0; |
557 | fiy1 = 0.0; |
558 | fiz1 = 0.0; |
559 | fix2 = 0.0; |
560 | fiy2 = 0.0; |
561 | fiz2 = 0.0; |
562 | fix3 = 0.0; |
563 | fiy3 = 0.0; |
564 | fiz3 = 0.0; |
565 | |
566 | /* Start inner kernel loop */ |
567 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
568 | { |
569 | /* Get j neighbor index, and coordinate index */ |
570 | jnr = jjnr[jidx]; |
571 | j_coord_offset = DIM3*jnr; |
572 | |
573 | /* load j atom coordinates */ |
574 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
575 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
576 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
577 | |
578 | /* Calculate displacement vector */ |
579 | dx00 = ix0 - jx0; |
580 | dy00 = iy0 - jy0; |
581 | dz00 = iz0 - jz0; |
582 | dx10 = ix1 - jx0; |
583 | dy10 = iy1 - jy0; |
584 | dz10 = iz1 - jz0; |
585 | dx20 = ix2 - jx0; |
586 | dy20 = iy2 - jy0; |
587 | dz20 = iz2 - jz0; |
588 | dx30 = ix3 - jx0; |
589 | dy30 = iy3 - jy0; |
590 | dz30 = iz3 - jz0; |
591 | |
592 | /* Calculate squared distance and things based on it */ |
593 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
594 | rsq10 = dx10*dx10+dy10*dy10+dz10*dz10; |
595 | rsq20 = dx20*dx20+dy20*dy20+dz20*dz20; |
596 | rsq30 = dx30*dx30+dy30*dy30+dz30*dz30; |
597 | |
598 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
599 | rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10); |
600 | rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20); |
601 | rinv30 = gmx_invsqrt(rsq30)gmx_software_invsqrt(rsq30); |
602 | |
603 | rinvsq00 = rinv00*rinv00; |
604 | rinvsq10 = rinv10*rinv10; |
605 | rinvsq20 = rinv20*rinv20; |
606 | rinvsq30 = rinv30*rinv30; |
607 | |
608 | /* Load parameters for j particles */ |
609 | jq0 = charge[jnr+0]; |
610 | vdwjidx0 = 2*vdwtype[jnr+0]; |
611 | |
612 | /************************** |
613 | * CALCULATE INTERACTIONS * |
614 | **************************/ |
615 | |
616 | r00 = rsq00*rinv00; |
617 | |
618 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
619 | c12_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
620 | c6grid_00 = vdwgridparam[vdwioffset0+vdwjidx0]; |
621 | |
622 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
623 | ewcljrsq = ewclj2*rsq00; |
624 | exponent = exp(-ewcljrsq); |
625 | poly = exponent*(1.0 + ewcljrsq + ewcljrsq*ewcljrsq*0.5); |
626 | fvdw = (((c12_00*rinvsix - c6_00 + c6grid_00*(1.0-poly))*rinvsix) - c6grid_00*(1.0/6.0)*exponent*ewclj6)*rinvsq00; |
627 | |
628 | fscal = fvdw; |
629 | |
630 | /* Calculate temporary vectorial force */ |
631 | tx = fscal*dx00; |
632 | ty = fscal*dy00; |
633 | tz = fscal*dz00; |
634 | |
635 | /* Update vectorial force */ |
636 | fix0 += tx; |
637 | fiy0 += ty; |
638 | fiz0 += tz; |
639 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
640 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
641 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
642 | |
643 | /************************** |
644 | * CALCULATE INTERACTIONS * |
645 | **************************/ |
646 | |
647 | r10 = rsq10*rinv10; |
648 | |
649 | qq10 = iq1*jq0; |
650 | |
651 | /* EWALD ELECTROSTATICS */ |
652 | |
653 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
654 | ewrt = r10*ewtabscale; |
655 | ewitab = ewrt; |
656 | eweps = ewrt-ewitab; |
657 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
658 | felec = qq10*rinv10*(rinvsq10-felec); |
659 | |
660 | fscal = felec; |
661 | |
662 | /* Calculate temporary vectorial force */ |
663 | tx = fscal*dx10; |
664 | ty = fscal*dy10; |
665 | tz = fscal*dz10; |
666 | |
667 | /* Update vectorial force */ |
668 | fix1 += tx; |
669 | fiy1 += ty; |
670 | fiz1 += tz; |
671 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
672 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
673 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
674 | |
675 | /************************** |
676 | * CALCULATE INTERACTIONS * |
677 | **************************/ |
678 | |
679 | r20 = rsq20*rinv20; |
680 | |
681 | qq20 = iq2*jq0; |
682 | |
683 | /* EWALD ELECTROSTATICS */ |
684 | |
685 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
686 | ewrt = r20*ewtabscale; |
687 | ewitab = ewrt; |
688 | eweps = ewrt-ewitab; |
689 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
690 | felec = qq20*rinv20*(rinvsq20-felec); |
691 | |
692 | fscal = felec; |
693 | |
694 | /* Calculate temporary vectorial force */ |
695 | tx = fscal*dx20; |
696 | ty = fscal*dy20; |
697 | tz = fscal*dz20; |
698 | |
699 | /* Update vectorial force */ |
700 | fix2 += tx; |
701 | fiy2 += ty; |
702 | fiz2 += tz; |
703 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
704 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
705 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
706 | |
707 | /************************** |
708 | * CALCULATE INTERACTIONS * |
709 | **************************/ |
710 | |
711 | r30 = rsq30*rinv30; |
712 | |
713 | qq30 = iq3*jq0; |
714 | |
715 | /* EWALD ELECTROSTATICS */ |
716 | |
717 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
718 | ewrt = r30*ewtabscale; |
719 | ewitab = ewrt; |
720 | eweps = ewrt-ewitab; |
721 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
722 | felec = qq30*rinv30*(rinvsq30-felec); |
723 | |
724 | fscal = felec; |
725 | |
726 | /* Calculate temporary vectorial force */ |
727 | tx = fscal*dx30; |
728 | ty = fscal*dy30; |
729 | tz = fscal*dz30; |
730 | |
731 | /* Update vectorial force */ |
732 | fix3 += tx; |
733 | fiy3 += ty; |
734 | fiz3 += tz; |
735 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
736 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
737 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
738 | |
739 | /* Inner loop uses 146 flops */ |
740 | } |
741 | /* End of innermost loop */ |
742 | |
743 | tx = ty = tz = 0; |
744 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
745 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
746 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
747 | tx += fix0; |
748 | ty += fiy0; |
749 | tz += fiz0; |
750 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
751 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
752 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
753 | tx += fix1; |
754 | ty += fiy1; |
755 | tz += fiz1; |
756 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
757 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
758 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
759 | tx += fix2; |
760 | ty += fiy2; |
761 | tz += fiz2; |
762 | f[i_coord_offset+DIM3*3+XX0] += fix3; |
763 | f[i_coord_offset+DIM3*3+YY1] += fiy3; |
764 | f[i_coord_offset+DIM3*3+ZZ2] += fiz3; |
765 | tx += fix3; |
766 | ty += fiy3; |
767 | tz += fiz3; |
768 | fshift[i_shift_offset+XX0] += tx; |
769 | fshift[i_shift_offset+YY1] += ty; |
770 | fshift[i_shift_offset+ZZ2] += tz; |
771 | |
772 | /* Increment number of inner iterations */ |
773 | inneriter += j_index_end - j_index_start; |
774 | |
775 | /* Outer loop uses 39 flops */ |
776 | } |
777 | |
778 | /* Increment number of outer iterations */ |
779 | outeriter += nri; |
780 | |
781 | /* Update outer/inner flops */ |
782 | |
783 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*39 + inneriter*146)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4_F] += outeriter*39 + inneriter *146; |
784 | } |