File: | gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCSTab_VdwBham_GeomW4W4_c.c |
Location: | line 800, 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 | * |
14 | * GROMACS is distributed in the hope that it will be useful, |
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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 |
20 | * License along with GROMACS; if not, see |
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25 | * consider that scientific software is very special. Version |
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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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32 | * To help us fund GROMACS development, we humbly ask that you cite |
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_VdwBham_GeomW4W4_VF_c |
51 | * Electrostatics interaction: CubicSplineTable |
52 | * VdW interaction: Buckingham |
53 | * Geometry: Water4-Water4 |
54 | * Calculate force/pot: PotentialAndForce |
55 | */ |
56 | void |
57 | nb_kernel_ElecCSTab_VdwBham_GeomW4W4_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 | int vdwjidx1; |
83 | real jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
84 | int vdwjidx2; |
85 | real jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
86 | int vdwjidx3; |
87 | real jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3; |
88 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
89 | real dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11; |
90 | real dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12; |
91 | real dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13; |
92 | real dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21; |
93 | real dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22; |
94 | real dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23; |
95 | real dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31; |
96 | real dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32; |
97 | real dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33; |
98 | real velec,felec,velecsum,facel,crf,krf,krf2; |
99 | real *charge; |
100 | int nvdwtype; |
101 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
102 | int *vdwtype; |
103 | real *vdwparam; |
104 | int vfitab; |
105 | real rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF; |
106 | real *vftab; |
107 | |
108 | x = xx[0]; |
109 | f = ff[0]; |
110 | |
111 | nri = nlist->nri; |
112 | iinr = nlist->iinr; |
113 | jindex = nlist->jindex; |
114 | jjnr = nlist->jjnr; |
115 | shiftidx = nlist->shift; |
116 | gid = nlist->gid; |
117 | shiftvec = fr->shift_vec[0]; |
118 | fshift = fr->fshift[0]; |
119 | facel = fr->epsfac; |
120 | charge = mdatoms->chargeA; |
121 | nvdwtype = fr->ntype; |
122 | vdwparam = fr->nbfp; |
123 | vdwtype = mdatoms->typeA; |
124 | |
125 | vftab = kernel_data->table_elec->data; |
126 | vftabscale = kernel_data->table_elec->scale; |
127 | |
128 | /* Setup water-specific parameters */ |
129 | inr = nlist->iinr[0]; |
130 | iq1 = facel*charge[inr+1]; |
131 | iq2 = facel*charge[inr+2]; |
132 | iq3 = facel*charge[inr+3]; |
133 | vdwioffset0 = 3*nvdwtype*vdwtype[inr+0]; |
134 | |
135 | jq1 = charge[inr+1]; |
136 | jq2 = charge[inr+2]; |
137 | jq3 = charge[inr+3]; |
138 | vdwjidx0 = 3*vdwtype[inr+0]; |
139 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
140 | cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
141 | cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2]; |
142 | qq11 = iq1*jq1; |
143 | qq12 = iq1*jq2; |
144 | qq13 = iq1*jq3; |
145 | qq21 = iq2*jq1; |
146 | qq22 = iq2*jq2; |
147 | qq23 = iq2*jq3; |
148 | qq31 = iq3*jq1; |
149 | qq32 = iq3*jq2; |
150 | qq33 = iq3*jq3; |
151 | |
152 | outeriter = 0; |
153 | inneriter = 0; |
154 | |
155 | /* Start outer loop over neighborlists */ |
156 | for(iidx=0; iidx<nri; iidx++) |
157 | { |
158 | /* Load shift vector for this list */ |
159 | i_shift_offset = DIM3*shiftidx[iidx]; |
160 | shX = shiftvec[i_shift_offset+XX0]; |
161 | shY = shiftvec[i_shift_offset+YY1]; |
162 | shZ = shiftvec[i_shift_offset+ZZ2]; |
163 | |
164 | /* Load limits for loop over neighbors */ |
165 | j_index_start = jindex[iidx]; |
166 | j_index_end = jindex[iidx+1]; |
167 | |
168 | /* Get outer coordinate index */ |
169 | inr = iinr[iidx]; |
170 | i_coord_offset = DIM3*inr; |
171 | |
172 | /* Load i particle coords and add shift vector */ |
173 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
174 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
175 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
176 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
177 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
178 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
179 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
180 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
181 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
182 | ix3 = shX + x[i_coord_offset+DIM3*3+XX0]; |
183 | iy3 = shY + x[i_coord_offset+DIM3*3+YY1]; |
184 | iz3 = shZ + x[i_coord_offset+DIM3*3+ZZ2]; |
185 | |
186 | fix0 = 0.0; |
187 | fiy0 = 0.0; |
188 | fiz0 = 0.0; |
189 | fix1 = 0.0; |
190 | fiy1 = 0.0; |
191 | fiz1 = 0.0; |
192 | fix2 = 0.0; |
193 | fiy2 = 0.0; |
194 | fiz2 = 0.0; |
195 | fix3 = 0.0; |
196 | fiy3 = 0.0; |
197 | fiz3 = 0.0; |
198 | |
199 | /* Reset potential sums */ |
200 | velecsum = 0.0; |
201 | vvdwsum = 0.0; |
202 | |
203 | /* Start inner kernel loop */ |
204 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
205 | { |
206 | /* Get j neighbor index, and coordinate index */ |
207 | jnr = jjnr[jidx]; |
208 | j_coord_offset = DIM3*jnr; |
209 | |
210 | /* load j atom coordinates */ |
211 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
212 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
213 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
214 | jx1 = x[j_coord_offset+DIM3*1+XX0]; |
215 | jy1 = x[j_coord_offset+DIM3*1+YY1]; |
216 | jz1 = x[j_coord_offset+DIM3*1+ZZ2]; |
217 | jx2 = x[j_coord_offset+DIM3*2+XX0]; |
218 | jy2 = x[j_coord_offset+DIM3*2+YY1]; |
219 | jz2 = x[j_coord_offset+DIM3*2+ZZ2]; |
220 | jx3 = x[j_coord_offset+DIM3*3+XX0]; |
221 | jy3 = x[j_coord_offset+DIM3*3+YY1]; |
222 | jz3 = x[j_coord_offset+DIM3*3+ZZ2]; |
223 | |
224 | /* Calculate displacement vector */ |
225 | dx00 = ix0 - jx0; |
226 | dy00 = iy0 - jy0; |
227 | dz00 = iz0 - jz0; |
228 | dx11 = ix1 - jx1; |
229 | dy11 = iy1 - jy1; |
230 | dz11 = iz1 - jz1; |
231 | dx12 = ix1 - jx2; |
232 | dy12 = iy1 - jy2; |
233 | dz12 = iz1 - jz2; |
234 | dx13 = ix1 - jx3; |
235 | dy13 = iy1 - jy3; |
236 | dz13 = iz1 - jz3; |
237 | dx21 = ix2 - jx1; |
238 | dy21 = iy2 - jy1; |
239 | dz21 = iz2 - jz1; |
240 | dx22 = ix2 - jx2; |
241 | dy22 = iy2 - jy2; |
242 | dz22 = iz2 - jz2; |
243 | dx23 = ix2 - jx3; |
244 | dy23 = iy2 - jy3; |
245 | dz23 = iz2 - jz3; |
246 | dx31 = ix3 - jx1; |
247 | dy31 = iy3 - jy1; |
248 | dz31 = iz3 - jz1; |
249 | dx32 = ix3 - jx2; |
250 | dy32 = iy3 - jy2; |
251 | dz32 = iz3 - jz2; |
252 | dx33 = ix3 - jx3; |
253 | dy33 = iy3 - jy3; |
254 | dz33 = iz3 - jz3; |
255 | |
256 | /* Calculate squared distance and things based on it */ |
257 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
258 | rsq11 = dx11*dx11+dy11*dy11+dz11*dz11; |
259 | rsq12 = dx12*dx12+dy12*dy12+dz12*dz12; |
260 | rsq13 = dx13*dx13+dy13*dy13+dz13*dz13; |
261 | rsq21 = dx21*dx21+dy21*dy21+dz21*dz21; |
262 | rsq22 = dx22*dx22+dy22*dy22+dz22*dz22; |
263 | rsq23 = dx23*dx23+dy23*dy23+dz23*dz23; |
264 | rsq31 = dx31*dx31+dy31*dy31+dz31*dz31; |
265 | rsq32 = dx32*dx32+dy32*dy32+dz32*dz32; |
266 | rsq33 = dx33*dx33+dy33*dy33+dz33*dz33; |
267 | |
268 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
269 | rinv11 = gmx_invsqrt(rsq11)gmx_software_invsqrt(rsq11); |
270 | rinv12 = gmx_invsqrt(rsq12)gmx_software_invsqrt(rsq12); |
271 | rinv13 = gmx_invsqrt(rsq13)gmx_software_invsqrt(rsq13); |
272 | rinv21 = gmx_invsqrt(rsq21)gmx_software_invsqrt(rsq21); |
273 | rinv22 = gmx_invsqrt(rsq22)gmx_software_invsqrt(rsq22); |
274 | rinv23 = gmx_invsqrt(rsq23)gmx_software_invsqrt(rsq23); |
275 | rinv31 = gmx_invsqrt(rsq31)gmx_software_invsqrt(rsq31); |
276 | rinv32 = gmx_invsqrt(rsq32)gmx_software_invsqrt(rsq32); |
277 | rinv33 = gmx_invsqrt(rsq33)gmx_software_invsqrt(rsq33); |
278 | |
279 | rinvsq00 = rinv00*rinv00; |
280 | |
281 | /************************** |
282 | * CALCULATE INTERACTIONS * |
283 | **************************/ |
284 | |
285 | r00 = rsq00*rinv00; |
286 | |
287 | /* BUCKINGHAM DISPERSION/REPULSION */ |
288 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
289 | vvdw6 = c6_00*rinvsix; |
290 | br = cexp2_00*r00; |
291 | vvdwexp = cexp1_00*exp(-br); |
292 | vvdw = vvdwexp - vvdw6*(1.0/6.0); |
293 | fvdw = (br*vvdwexp-vvdw6)*rinvsq00; |
294 | |
295 | /* Update potential sums from outer loop */ |
296 | vvdwsum += vvdw; |
297 | |
298 | fscal = fvdw; |
299 | |
300 | /* Calculate temporary vectorial force */ |
301 | tx = fscal*dx00; |
302 | ty = fscal*dy00; |
303 | tz = fscal*dz00; |
304 | |
305 | /* Update vectorial force */ |
306 | fix0 += tx; |
307 | fiy0 += ty; |
308 | fiz0 += tz; |
309 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
310 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
311 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
312 | |
313 | /************************** |
314 | * CALCULATE INTERACTIONS * |
315 | **************************/ |
316 | |
317 | r11 = rsq11*rinv11; |
318 | |
319 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
320 | rt = r11*vftabscale; |
321 | vfitab = rt; |
322 | vfeps = rt-vfitab; |
323 | vfitab = 1*4*vfitab; |
324 | |
325 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
326 | Y = vftab[vfitab]; |
327 | F = vftab[vfitab+1]; |
328 | Geps = vfeps*vftab[vfitab+2]; |
329 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
330 | Fp = F+Geps+Heps2; |
331 | VV = Y+vfeps*Fp; |
332 | velec = qq11*VV; |
333 | FF = Fp+Geps+2.0*Heps2; |
334 | felec = -qq11*FF*vftabscale*rinv11; |
335 | |
336 | /* Update potential sums from outer loop */ |
337 | velecsum += velec; |
338 | |
339 | fscal = felec; |
340 | |
341 | /* Calculate temporary vectorial force */ |
342 | tx = fscal*dx11; |
343 | ty = fscal*dy11; |
344 | tz = fscal*dz11; |
345 | |
346 | /* Update vectorial force */ |
347 | fix1 += tx; |
348 | fiy1 += ty; |
349 | fiz1 += tz; |
350 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
351 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
352 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
353 | |
354 | /************************** |
355 | * CALCULATE INTERACTIONS * |
356 | **************************/ |
357 | |
358 | r12 = rsq12*rinv12; |
359 | |
360 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
361 | rt = r12*vftabscale; |
362 | vfitab = rt; |
363 | vfeps = rt-vfitab; |
364 | vfitab = 1*4*vfitab; |
365 | |
366 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
367 | Y = vftab[vfitab]; |
368 | F = vftab[vfitab+1]; |
369 | Geps = vfeps*vftab[vfitab+2]; |
370 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
371 | Fp = F+Geps+Heps2; |
372 | VV = Y+vfeps*Fp; |
373 | velec = qq12*VV; |
374 | FF = Fp+Geps+2.0*Heps2; |
375 | felec = -qq12*FF*vftabscale*rinv12; |
376 | |
377 | /* Update potential sums from outer loop */ |
378 | velecsum += velec; |
379 | |
380 | fscal = felec; |
381 | |
382 | /* Calculate temporary vectorial force */ |
383 | tx = fscal*dx12; |
384 | ty = fscal*dy12; |
385 | tz = fscal*dz12; |
386 | |
387 | /* Update vectorial force */ |
388 | fix1 += tx; |
389 | fiy1 += ty; |
390 | fiz1 += tz; |
391 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
392 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
393 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
394 | |
395 | /************************** |
396 | * CALCULATE INTERACTIONS * |
397 | **************************/ |
398 | |
399 | r13 = rsq13*rinv13; |
400 | |
401 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
402 | rt = r13*vftabscale; |
403 | vfitab = rt; |
404 | vfeps = rt-vfitab; |
405 | vfitab = 1*4*vfitab; |
406 | |
407 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
408 | Y = vftab[vfitab]; |
409 | F = vftab[vfitab+1]; |
410 | Geps = vfeps*vftab[vfitab+2]; |
411 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
412 | Fp = F+Geps+Heps2; |
413 | VV = Y+vfeps*Fp; |
414 | velec = qq13*VV; |
415 | FF = Fp+Geps+2.0*Heps2; |
416 | felec = -qq13*FF*vftabscale*rinv13; |
417 | |
418 | /* Update potential sums from outer loop */ |
419 | velecsum += velec; |
420 | |
421 | fscal = felec; |
422 | |
423 | /* Calculate temporary vectorial force */ |
424 | tx = fscal*dx13; |
425 | ty = fscal*dy13; |
426 | tz = fscal*dz13; |
427 | |
428 | /* Update vectorial force */ |
429 | fix1 += tx; |
430 | fiy1 += ty; |
431 | fiz1 += tz; |
432 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
433 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
434 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
435 | |
436 | /************************** |
437 | * CALCULATE INTERACTIONS * |
438 | **************************/ |
439 | |
440 | r21 = rsq21*rinv21; |
441 | |
442 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
443 | rt = r21*vftabscale; |
444 | vfitab = rt; |
445 | vfeps = rt-vfitab; |
446 | vfitab = 1*4*vfitab; |
447 | |
448 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
449 | Y = vftab[vfitab]; |
450 | F = vftab[vfitab+1]; |
451 | Geps = vfeps*vftab[vfitab+2]; |
452 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
453 | Fp = F+Geps+Heps2; |
454 | VV = Y+vfeps*Fp; |
455 | velec = qq21*VV; |
456 | FF = Fp+Geps+2.0*Heps2; |
457 | felec = -qq21*FF*vftabscale*rinv21; |
458 | |
459 | /* Update potential sums from outer loop */ |
460 | velecsum += velec; |
461 | |
462 | fscal = felec; |
463 | |
464 | /* Calculate temporary vectorial force */ |
465 | tx = fscal*dx21; |
466 | ty = fscal*dy21; |
467 | tz = fscal*dz21; |
468 | |
469 | /* Update vectorial force */ |
470 | fix2 += tx; |
471 | fiy2 += ty; |
472 | fiz2 += tz; |
473 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
474 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
475 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
476 | |
477 | /************************** |
478 | * CALCULATE INTERACTIONS * |
479 | **************************/ |
480 | |
481 | r22 = rsq22*rinv22; |
482 | |
483 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
484 | rt = r22*vftabscale; |
485 | vfitab = rt; |
486 | vfeps = rt-vfitab; |
487 | vfitab = 1*4*vfitab; |
488 | |
489 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
490 | Y = vftab[vfitab]; |
491 | F = vftab[vfitab+1]; |
492 | Geps = vfeps*vftab[vfitab+2]; |
493 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
494 | Fp = F+Geps+Heps2; |
495 | VV = Y+vfeps*Fp; |
496 | velec = qq22*VV; |
497 | FF = Fp+Geps+2.0*Heps2; |
498 | felec = -qq22*FF*vftabscale*rinv22; |
499 | |
500 | /* Update potential sums from outer loop */ |
501 | velecsum += velec; |
502 | |
503 | fscal = felec; |
504 | |
505 | /* Calculate temporary vectorial force */ |
506 | tx = fscal*dx22; |
507 | ty = fscal*dy22; |
508 | tz = fscal*dz22; |
509 | |
510 | /* Update vectorial force */ |
511 | fix2 += tx; |
512 | fiy2 += ty; |
513 | fiz2 += tz; |
514 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
515 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
516 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
517 | |
518 | /************************** |
519 | * CALCULATE INTERACTIONS * |
520 | **************************/ |
521 | |
522 | r23 = rsq23*rinv23; |
523 | |
524 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
525 | rt = r23*vftabscale; |
526 | vfitab = rt; |
527 | vfeps = rt-vfitab; |
528 | vfitab = 1*4*vfitab; |
529 | |
530 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
531 | Y = vftab[vfitab]; |
532 | F = vftab[vfitab+1]; |
533 | Geps = vfeps*vftab[vfitab+2]; |
534 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
535 | Fp = F+Geps+Heps2; |
536 | VV = Y+vfeps*Fp; |
537 | velec = qq23*VV; |
538 | FF = Fp+Geps+2.0*Heps2; |
539 | felec = -qq23*FF*vftabscale*rinv23; |
540 | |
541 | /* Update potential sums from outer loop */ |
542 | velecsum += velec; |
543 | |
544 | fscal = felec; |
545 | |
546 | /* Calculate temporary vectorial force */ |
547 | tx = fscal*dx23; |
548 | ty = fscal*dy23; |
549 | tz = fscal*dz23; |
550 | |
551 | /* Update vectorial force */ |
552 | fix2 += tx; |
553 | fiy2 += ty; |
554 | fiz2 += tz; |
555 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
556 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
557 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
558 | |
559 | /************************** |
560 | * CALCULATE INTERACTIONS * |
561 | **************************/ |
562 | |
563 | r31 = rsq31*rinv31; |
564 | |
565 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
566 | rt = r31*vftabscale; |
567 | vfitab = rt; |
568 | vfeps = rt-vfitab; |
569 | vfitab = 1*4*vfitab; |
570 | |
571 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
572 | Y = vftab[vfitab]; |
573 | F = vftab[vfitab+1]; |
574 | Geps = vfeps*vftab[vfitab+2]; |
575 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
576 | Fp = F+Geps+Heps2; |
577 | VV = Y+vfeps*Fp; |
578 | velec = qq31*VV; |
579 | FF = Fp+Geps+2.0*Heps2; |
580 | felec = -qq31*FF*vftabscale*rinv31; |
581 | |
582 | /* Update potential sums from outer loop */ |
583 | velecsum += velec; |
584 | |
585 | fscal = felec; |
586 | |
587 | /* Calculate temporary vectorial force */ |
588 | tx = fscal*dx31; |
589 | ty = fscal*dy31; |
590 | tz = fscal*dz31; |
591 | |
592 | /* Update vectorial force */ |
593 | fix3 += tx; |
594 | fiy3 += ty; |
595 | fiz3 += tz; |
596 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
597 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
598 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
599 | |
600 | /************************** |
601 | * CALCULATE INTERACTIONS * |
602 | **************************/ |
603 | |
604 | r32 = rsq32*rinv32; |
605 | |
606 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
607 | rt = r32*vftabscale; |
608 | vfitab = rt; |
609 | vfeps = rt-vfitab; |
610 | vfitab = 1*4*vfitab; |
611 | |
612 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
613 | Y = vftab[vfitab]; |
614 | F = vftab[vfitab+1]; |
615 | Geps = vfeps*vftab[vfitab+2]; |
616 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
617 | Fp = F+Geps+Heps2; |
618 | VV = Y+vfeps*Fp; |
619 | velec = qq32*VV; |
620 | FF = Fp+Geps+2.0*Heps2; |
621 | felec = -qq32*FF*vftabscale*rinv32; |
622 | |
623 | /* Update potential sums from outer loop */ |
624 | velecsum += velec; |
625 | |
626 | fscal = felec; |
627 | |
628 | /* Calculate temporary vectorial force */ |
629 | tx = fscal*dx32; |
630 | ty = fscal*dy32; |
631 | tz = fscal*dz32; |
632 | |
633 | /* Update vectorial force */ |
634 | fix3 += tx; |
635 | fiy3 += ty; |
636 | fiz3 += tz; |
637 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
638 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
639 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
640 | |
641 | /************************** |
642 | * CALCULATE INTERACTIONS * |
643 | **************************/ |
644 | |
645 | r33 = rsq33*rinv33; |
646 | |
647 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
648 | rt = r33*vftabscale; |
649 | vfitab = rt; |
650 | vfeps = rt-vfitab; |
651 | vfitab = 1*4*vfitab; |
652 | |
653 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
654 | Y = vftab[vfitab]; |
655 | F = vftab[vfitab+1]; |
656 | Geps = vfeps*vftab[vfitab+2]; |
657 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
658 | Fp = F+Geps+Heps2; |
659 | VV = Y+vfeps*Fp; |
660 | velec = qq33*VV; |
661 | FF = Fp+Geps+2.0*Heps2; |
662 | felec = -qq33*FF*vftabscale*rinv33; |
663 | |
664 | /* Update potential sums from outer loop */ |
665 | velecsum += velec; |
666 | |
667 | fscal = felec; |
668 | |
669 | /* Calculate temporary vectorial force */ |
670 | tx = fscal*dx33; |
671 | ty = fscal*dy33; |
672 | tz = fscal*dz33; |
673 | |
674 | /* Update vectorial force */ |
675 | fix3 += tx; |
676 | fiy3 += ty; |
677 | fiz3 += tz; |
678 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
679 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
680 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
681 | |
682 | /* Inner loop uses 430 flops */ |
683 | } |
684 | /* End of innermost loop */ |
685 | |
686 | tx = ty = tz = 0; |
687 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
688 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
689 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
690 | tx += fix0; |
691 | ty += fiy0; |
692 | tz += fiz0; |
693 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
694 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
695 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
696 | tx += fix1; |
697 | ty += fiy1; |
698 | tz += fiz1; |
699 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
700 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
701 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
702 | tx += fix2; |
703 | ty += fiy2; |
704 | tz += fiz2; |
705 | f[i_coord_offset+DIM3*3+XX0] += fix3; |
706 | f[i_coord_offset+DIM3*3+YY1] += fiy3; |
707 | f[i_coord_offset+DIM3*3+ZZ2] += fiz3; |
708 | tx += fix3; |
709 | ty += fiy3; |
710 | tz += fiz3; |
711 | fshift[i_shift_offset+XX0] += tx; |
712 | fshift[i_shift_offset+YY1] += ty; |
713 | fshift[i_shift_offset+ZZ2] += tz; |
714 | |
715 | ggid = gid[iidx]; |
716 | /* Update potential energies */ |
717 | kernel_data->energygrp_elec[ggid] += velecsum; |
718 | kernel_data->energygrp_vdw[ggid] += vvdwsum; |
719 | |
720 | /* Increment number of inner iterations */ |
721 | inneriter += j_index_end - j_index_start; |
722 | |
723 | /* Outer loop uses 41 flops */ |
724 | } |
725 | |
726 | /* Increment number of outer iterations */ |
727 | outeriter += nri; |
728 | |
729 | /* Update outer/inner flops */ |
730 | |
731 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*430)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4W4_VF] += outeriter*41 + inneriter*430; |
732 | } |
733 | /* |
734 | * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwBham_GeomW4W4_F_c |
735 | * Electrostatics interaction: CubicSplineTable |
736 | * VdW interaction: Buckingham |
737 | * Geometry: Water4-Water4 |
738 | * Calculate force/pot: Force |
739 | */ |
740 | void |
741 | nb_kernel_ElecCSTab_VdwBham_GeomW4W4_F_c |
742 | (t_nblist * gmx_restrict__restrict nlist, |
743 | rvec * gmx_restrict__restrict xx, |
744 | rvec * gmx_restrict__restrict ff, |
745 | t_forcerec * gmx_restrict__restrict fr, |
746 | t_mdatoms * gmx_restrict__restrict mdatoms, |
747 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
748 | t_nrnb * gmx_restrict__restrict nrnb) |
749 | { |
750 | int i_shift_offset,i_coord_offset,j_coord_offset; |
751 | int j_index_start,j_index_end; |
752 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
753 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
754 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
755 | real *shiftvec,*fshift,*x,*f; |
756 | int vdwioffset0; |
757 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
758 | int vdwioffset1; |
759 | real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
760 | int vdwioffset2; |
761 | real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
762 | int vdwioffset3; |
763 | real ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
764 | int vdwjidx0; |
765 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
766 | int vdwjidx1; |
767 | real jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
768 | int vdwjidx2; |
769 | real jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
770 | int vdwjidx3; |
771 | real jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3; |
772 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
773 | real dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11; |
774 | real dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12; |
775 | real dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13; |
776 | real dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21; |
777 | real dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22; |
778 | real dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23; |
779 | real dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31; |
780 | real dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32; |
781 | real dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33; |
782 | real velec,felec,velecsum,facel,crf,krf,krf2; |
783 | real *charge; |
784 | int nvdwtype; |
785 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
786 | int *vdwtype; |
787 | real *vdwparam; |
788 | int vfitab; |
789 | real rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF; |
790 | real *vftab; |
791 | |
792 | x = xx[0]; |
793 | f = ff[0]; |
794 | |
795 | nri = nlist->nri; |
796 | iinr = nlist->iinr; |
797 | jindex = nlist->jindex; |
798 | jjnr = nlist->jjnr; |
799 | shiftidx = nlist->shift; |
800 | gid = nlist->gid; |
Value stored to 'gid' is never read | |
801 | shiftvec = fr->shift_vec[0]; |
802 | fshift = fr->fshift[0]; |
803 | facel = fr->epsfac; |
804 | charge = mdatoms->chargeA; |
805 | nvdwtype = fr->ntype; |
806 | vdwparam = fr->nbfp; |
807 | vdwtype = mdatoms->typeA; |
808 | |
809 | vftab = kernel_data->table_elec->data; |
810 | vftabscale = kernel_data->table_elec->scale; |
811 | |
812 | /* Setup water-specific parameters */ |
813 | inr = nlist->iinr[0]; |
814 | iq1 = facel*charge[inr+1]; |
815 | iq2 = facel*charge[inr+2]; |
816 | iq3 = facel*charge[inr+3]; |
817 | vdwioffset0 = 3*nvdwtype*vdwtype[inr+0]; |
818 | |
819 | jq1 = charge[inr+1]; |
820 | jq2 = charge[inr+2]; |
821 | jq3 = charge[inr+3]; |
822 | vdwjidx0 = 3*vdwtype[inr+0]; |
823 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
824 | cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
825 | cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2]; |
826 | qq11 = iq1*jq1; |
827 | qq12 = iq1*jq2; |
828 | qq13 = iq1*jq3; |
829 | qq21 = iq2*jq1; |
830 | qq22 = iq2*jq2; |
831 | qq23 = iq2*jq3; |
832 | qq31 = iq3*jq1; |
833 | qq32 = iq3*jq2; |
834 | qq33 = iq3*jq3; |
835 | |
836 | outeriter = 0; |
837 | inneriter = 0; |
838 | |
839 | /* Start outer loop over neighborlists */ |
840 | for(iidx=0; iidx<nri; iidx++) |
841 | { |
842 | /* Load shift vector for this list */ |
843 | i_shift_offset = DIM3*shiftidx[iidx]; |
844 | shX = shiftvec[i_shift_offset+XX0]; |
845 | shY = shiftvec[i_shift_offset+YY1]; |
846 | shZ = shiftvec[i_shift_offset+ZZ2]; |
847 | |
848 | /* Load limits for loop over neighbors */ |
849 | j_index_start = jindex[iidx]; |
850 | j_index_end = jindex[iidx+1]; |
851 | |
852 | /* Get outer coordinate index */ |
853 | inr = iinr[iidx]; |
854 | i_coord_offset = DIM3*inr; |
855 | |
856 | /* Load i particle coords and add shift vector */ |
857 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
858 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
859 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
860 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
861 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
862 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
863 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
864 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
865 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
866 | ix3 = shX + x[i_coord_offset+DIM3*3+XX0]; |
867 | iy3 = shY + x[i_coord_offset+DIM3*3+YY1]; |
868 | iz3 = shZ + x[i_coord_offset+DIM3*3+ZZ2]; |
869 | |
870 | fix0 = 0.0; |
871 | fiy0 = 0.0; |
872 | fiz0 = 0.0; |
873 | fix1 = 0.0; |
874 | fiy1 = 0.0; |
875 | fiz1 = 0.0; |
876 | fix2 = 0.0; |
877 | fiy2 = 0.0; |
878 | fiz2 = 0.0; |
879 | fix3 = 0.0; |
880 | fiy3 = 0.0; |
881 | fiz3 = 0.0; |
882 | |
883 | /* Start inner kernel loop */ |
884 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
885 | { |
886 | /* Get j neighbor index, and coordinate index */ |
887 | jnr = jjnr[jidx]; |
888 | j_coord_offset = DIM3*jnr; |
889 | |
890 | /* load j atom coordinates */ |
891 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
892 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
893 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
894 | jx1 = x[j_coord_offset+DIM3*1+XX0]; |
895 | jy1 = x[j_coord_offset+DIM3*1+YY1]; |
896 | jz1 = x[j_coord_offset+DIM3*1+ZZ2]; |
897 | jx2 = x[j_coord_offset+DIM3*2+XX0]; |
898 | jy2 = x[j_coord_offset+DIM3*2+YY1]; |
899 | jz2 = x[j_coord_offset+DIM3*2+ZZ2]; |
900 | jx3 = x[j_coord_offset+DIM3*3+XX0]; |
901 | jy3 = x[j_coord_offset+DIM3*3+YY1]; |
902 | jz3 = x[j_coord_offset+DIM3*3+ZZ2]; |
903 | |
904 | /* Calculate displacement vector */ |
905 | dx00 = ix0 - jx0; |
906 | dy00 = iy0 - jy0; |
907 | dz00 = iz0 - jz0; |
908 | dx11 = ix1 - jx1; |
909 | dy11 = iy1 - jy1; |
910 | dz11 = iz1 - jz1; |
911 | dx12 = ix1 - jx2; |
912 | dy12 = iy1 - jy2; |
913 | dz12 = iz1 - jz2; |
914 | dx13 = ix1 - jx3; |
915 | dy13 = iy1 - jy3; |
916 | dz13 = iz1 - jz3; |
917 | dx21 = ix2 - jx1; |
918 | dy21 = iy2 - jy1; |
919 | dz21 = iz2 - jz1; |
920 | dx22 = ix2 - jx2; |
921 | dy22 = iy2 - jy2; |
922 | dz22 = iz2 - jz2; |
923 | dx23 = ix2 - jx3; |
924 | dy23 = iy2 - jy3; |
925 | dz23 = iz2 - jz3; |
926 | dx31 = ix3 - jx1; |
927 | dy31 = iy3 - jy1; |
928 | dz31 = iz3 - jz1; |
929 | dx32 = ix3 - jx2; |
930 | dy32 = iy3 - jy2; |
931 | dz32 = iz3 - jz2; |
932 | dx33 = ix3 - jx3; |
933 | dy33 = iy3 - jy3; |
934 | dz33 = iz3 - jz3; |
935 | |
936 | /* Calculate squared distance and things based on it */ |
937 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
938 | rsq11 = dx11*dx11+dy11*dy11+dz11*dz11; |
939 | rsq12 = dx12*dx12+dy12*dy12+dz12*dz12; |
940 | rsq13 = dx13*dx13+dy13*dy13+dz13*dz13; |
941 | rsq21 = dx21*dx21+dy21*dy21+dz21*dz21; |
942 | rsq22 = dx22*dx22+dy22*dy22+dz22*dz22; |
943 | rsq23 = dx23*dx23+dy23*dy23+dz23*dz23; |
944 | rsq31 = dx31*dx31+dy31*dy31+dz31*dz31; |
945 | rsq32 = dx32*dx32+dy32*dy32+dz32*dz32; |
946 | rsq33 = dx33*dx33+dy33*dy33+dz33*dz33; |
947 | |
948 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
949 | rinv11 = gmx_invsqrt(rsq11)gmx_software_invsqrt(rsq11); |
950 | rinv12 = gmx_invsqrt(rsq12)gmx_software_invsqrt(rsq12); |
951 | rinv13 = gmx_invsqrt(rsq13)gmx_software_invsqrt(rsq13); |
952 | rinv21 = gmx_invsqrt(rsq21)gmx_software_invsqrt(rsq21); |
953 | rinv22 = gmx_invsqrt(rsq22)gmx_software_invsqrt(rsq22); |
954 | rinv23 = gmx_invsqrt(rsq23)gmx_software_invsqrt(rsq23); |
955 | rinv31 = gmx_invsqrt(rsq31)gmx_software_invsqrt(rsq31); |
956 | rinv32 = gmx_invsqrt(rsq32)gmx_software_invsqrt(rsq32); |
957 | rinv33 = gmx_invsqrt(rsq33)gmx_software_invsqrt(rsq33); |
958 | |
959 | rinvsq00 = rinv00*rinv00; |
960 | |
961 | /************************** |
962 | * CALCULATE INTERACTIONS * |
963 | **************************/ |
964 | |
965 | r00 = rsq00*rinv00; |
966 | |
967 | /* BUCKINGHAM DISPERSION/REPULSION */ |
968 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
969 | vvdw6 = c6_00*rinvsix; |
970 | br = cexp2_00*r00; |
971 | vvdwexp = cexp1_00*exp(-br); |
972 | fvdw = (br*vvdwexp-vvdw6)*rinvsq00; |
973 | |
974 | fscal = fvdw; |
975 | |
976 | /* Calculate temporary vectorial force */ |
977 | tx = fscal*dx00; |
978 | ty = fscal*dy00; |
979 | tz = fscal*dz00; |
980 | |
981 | /* Update vectorial force */ |
982 | fix0 += tx; |
983 | fiy0 += ty; |
984 | fiz0 += tz; |
985 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
986 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
987 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
988 | |
989 | /************************** |
990 | * CALCULATE INTERACTIONS * |
991 | **************************/ |
992 | |
993 | r11 = rsq11*rinv11; |
994 | |
995 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
996 | rt = r11*vftabscale; |
997 | vfitab = rt; |
998 | vfeps = rt-vfitab; |
999 | vfitab = 1*4*vfitab; |
1000 | |
1001 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1002 | F = vftab[vfitab+1]; |
1003 | Geps = vfeps*vftab[vfitab+2]; |
1004 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
1005 | Fp = F+Geps+Heps2; |
1006 | FF = Fp+Geps+2.0*Heps2; |
1007 | felec = -qq11*FF*vftabscale*rinv11; |
1008 | |
1009 | fscal = felec; |
1010 | |
1011 | /* Calculate temporary vectorial force */ |
1012 | tx = fscal*dx11; |
1013 | ty = fscal*dy11; |
1014 | tz = fscal*dz11; |
1015 | |
1016 | /* Update vectorial force */ |
1017 | fix1 += tx; |
1018 | fiy1 += ty; |
1019 | fiz1 += tz; |
1020 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
1021 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
1022 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
1023 | |
1024 | /************************** |
1025 | * CALCULATE INTERACTIONS * |
1026 | **************************/ |
1027 | |
1028 | r12 = rsq12*rinv12; |
1029 | |
1030 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1031 | rt = r12*vftabscale; |
1032 | vfitab = rt; |
1033 | vfeps = rt-vfitab; |
1034 | vfitab = 1*4*vfitab; |
1035 | |
1036 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1037 | F = vftab[vfitab+1]; |
1038 | Geps = vfeps*vftab[vfitab+2]; |
1039 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
1040 | Fp = F+Geps+Heps2; |
1041 | FF = Fp+Geps+2.0*Heps2; |
1042 | felec = -qq12*FF*vftabscale*rinv12; |
1043 | |
1044 | fscal = felec; |
1045 | |
1046 | /* Calculate temporary vectorial force */ |
1047 | tx = fscal*dx12; |
1048 | ty = fscal*dy12; |
1049 | tz = fscal*dz12; |
1050 | |
1051 | /* Update vectorial force */ |
1052 | fix1 += tx; |
1053 | fiy1 += ty; |
1054 | fiz1 += tz; |
1055 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
1056 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
1057 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
1058 | |
1059 | /************************** |
1060 | * CALCULATE INTERACTIONS * |
1061 | **************************/ |
1062 | |
1063 | r13 = rsq13*rinv13; |
1064 | |
1065 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1066 | rt = r13*vftabscale; |
1067 | vfitab = rt; |
1068 | vfeps = rt-vfitab; |
1069 | vfitab = 1*4*vfitab; |
1070 | |
1071 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1072 | F = vftab[vfitab+1]; |
1073 | Geps = vfeps*vftab[vfitab+2]; |
1074 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
1075 | Fp = F+Geps+Heps2; |
1076 | FF = Fp+Geps+2.0*Heps2; |
1077 | felec = -qq13*FF*vftabscale*rinv13; |
1078 | |
1079 | fscal = felec; |
1080 | |
1081 | /* Calculate temporary vectorial force */ |
1082 | tx = fscal*dx13; |
1083 | ty = fscal*dy13; |
1084 | tz = fscal*dz13; |
1085 | |
1086 | /* Update vectorial force */ |
1087 | fix1 += tx; |
1088 | fiy1 += ty; |
1089 | fiz1 += tz; |
1090 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
1091 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
1092 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
1093 | |
1094 | /************************** |
1095 | * CALCULATE INTERACTIONS * |
1096 | **************************/ |
1097 | |
1098 | r21 = rsq21*rinv21; |
1099 | |
1100 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1101 | rt = r21*vftabscale; |
1102 | vfitab = rt; |
1103 | vfeps = rt-vfitab; |
1104 | vfitab = 1*4*vfitab; |
1105 | |
1106 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1107 | F = vftab[vfitab+1]; |
1108 | Geps = vfeps*vftab[vfitab+2]; |
1109 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
1110 | Fp = F+Geps+Heps2; |
1111 | FF = Fp+Geps+2.0*Heps2; |
1112 | felec = -qq21*FF*vftabscale*rinv21; |
1113 | |
1114 | fscal = felec; |
1115 | |
1116 | /* Calculate temporary vectorial force */ |
1117 | tx = fscal*dx21; |
1118 | ty = fscal*dy21; |
1119 | tz = fscal*dz21; |
1120 | |
1121 | /* Update vectorial force */ |
1122 | fix2 += tx; |
1123 | fiy2 += ty; |
1124 | fiz2 += tz; |
1125 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
1126 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
1127 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
1128 | |
1129 | /************************** |
1130 | * CALCULATE INTERACTIONS * |
1131 | **************************/ |
1132 | |
1133 | r22 = rsq22*rinv22; |
1134 | |
1135 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1136 | rt = r22*vftabscale; |
1137 | vfitab = rt; |
1138 | vfeps = rt-vfitab; |
1139 | vfitab = 1*4*vfitab; |
1140 | |
1141 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1142 | F = vftab[vfitab+1]; |
1143 | Geps = vfeps*vftab[vfitab+2]; |
1144 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
1145 | Fp = F+Geps+Heps2; |
1146 | FF = Fp+Geps+2.0*Heps2; |
1147 | felec = -qq22*FF*vftabscale*rinv22; |
1148 | |
1149 | fscal = felec; |
1150 | |
1151 | /* Calculate temporary vectorial force */ |
1152 | tx = fscal*dx22; |
1153 | ty = fscal*dy22; |
1154 | tz = fscal*dz22; |
1155 | |
1156 | /* Update vectorial force */ |
1157 | fix2 += tx; |
1158 | fiy2 += ty; |
1159 | fiz2 += tz; |
1160 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
1161 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
1162 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
1163 | |
1164 | /************************** |
1165 | * CALCULATE INTERACTIONS * |
1166 | **************************/ |
1167 | |
1168 | r23 = rsq23*rinv23; |
1169 | |
1170 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1171 | rt = r23*vftabscale; |
1172 | vfitab = rt; |
1173 | vfeps = rt-vfitab; |
1174 | vfitab = 1*4*vfitab; |
1175 | |
1176 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1177 | F = vftab[vfitab+1]; |
1178 | Geps = vfeps*vftab[vfitab+2]; |
1179 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
1180 | Fp = F+Geps+Heps2; |
1181 | FF = Fp+Geps+2.0*Heps2; |
1182 | felec = -qq23*FF*vftabscale*rinv23; |
1183 | |
1184 | fscal = felec; |
1185 | |
1186 | /* Calculate temporary vectorial force */ |
1187 | tx = fscal*dx23; |
1188 | ty = fscal*dy23; |
1189 | tz = fscal*dz23; |
1190 | |
1191 | /* Update vectorial force */ |
1192 | fix2 += tx; |
1193 | fiy2 += ty; |
1194 | fiz2 += tz; |
1195 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
1196 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
1197 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
1198 | |
1199 | /************************** |
1200 | * CALCULATE INTERACTIONS * |
1201 | **************************/ |
1202 | |
1203 | r31 = rsq31*rinv31; |
1204 | |
1205 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1206 | rt = r31*vftabscale; |
1207 | vfitab = rt; |
1208 | vfeps = rt-vfitab; |
1209 | vfitab = 1*4*vfitab; |
1210 | |
1211 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1212 | F = vftab[vfitab+1]; |
1213 | Geps = vfeps*vftab[vfitab+2]; |
1214 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
1215 | Fp = F+Geps+Heps2; |
1216 | FF = Fp+Geps+2.0*Heps2; |
1217 | felec = -qq31*FF*vftabscale*rinv31; |
1218 | |
1219 | fscal = felec; |
1220 | |
1221 | /* Calculate temporary vectorial force */ |
1222 | tx = fscal*dx31; |
1223 | ty = fscal*dy31; |
1224 | tz = fscal*dz31; |
1225 | |
1226 | /* Update vectorial force */ |
1227 | fix3 += tx; |
1228 | fiy3 += ty; |
1229 | fiz3 += tz; |
1230 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
1231 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
1232 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
1233 | |
1234 | /************************** |
1235 | * CALCULATE INTERACTIONS * |
1236 | **************************/ |
1237 | |
1238 | r32 = rsq32*rinv32; |
1239 | |
1240 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1241 | rt = r32*vftabscale; |
1242 | vfitab = rt; |
1243 | vfeps = rt-vfitab; |
1244 | vfitab = 1*4*vfitab; |
1245 | |
1246 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1247 | F = vftab[vfitab+1]; |
1248 | Geps = vfeps*vftab[vfitab+2]; |
1249 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
1250 | Fp = F+Geps+Heps2; |
1251 | FF = Fp+Geps+2.0*Heps2; |
1252 | felec = -qq32*FF*vftabscale*rinv32; |
1253 | |
1254 | fscal = felec; |
1255 | |
1256 | /* Calculate temporary vectorial force */ |
1257 | tx = fscal*dx32; |
1258 | ty = fscal*dy32; |
1259 | tz = fscal*dz32; |
1260 | |
1261 | /* Update vectorial force */ |
1262 | fix3 += tx; |
1263 | fiy3 += ty; |
1264 | fiz3 += tz; |
1265 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
1266 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
1267 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
1268 | |
1269 | /************************** |
1270 | * CALCULATE INTERACTIONS * |
1271 | **************************/ |
1272 | |
1273 | r33 = rsq33*rinv33; |
1274 | |
1275 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1276 | rt = r33*vftabscale; |
1277 | vfitab = rt; |
1278 | vfeps = rt-vfitab; |
1279 | vfitab = 1*4*vfitab; |
1280 | |
1281 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1282 | F = vftab[vfitab+1]; |
1283 | Geps = vfeps*vftab[vfitab+2]; |
1284 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
1285 | Fp = F+Geps+Heps2; |
1286 | FF = Fp+Geps+2.0*Heps2; |
1287 | felec = -qq33*FF*vftabscale*rinv33; |
1288 | |
1289 | fscal = felec; |
1290 | |
1291 | /* Calculate temporary vectorial force */ |
1292 | tx = fscal*dx33; |
1293 | ty = fscal*dy33; |
1294 | tz = fscal*dz33; |
1295 | |
1296 | /* Update vectorial force */ |
1297 | fix3 += tx; |
1298 | fiy3 += ty; |
1299 | fiz3 += tz; |
1300 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
1301 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
1302 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
1303 | |
1304 | /* Inner loop uses 391 flops */ |
1305 | } |
1306 | /* End of innermost loop */ |
1307 | |
1308 | tx = ty = tz = 0; |
1309 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
1310 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
1311 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
1312 | tx += fix0; |
1313 | ty += fiy0; |
1314 | tz += fiz0; |
1315 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
1316 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
1317 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
1318 | tx += fix1; |
1319 | ty += fiy1; |
1320 | tz += fiz1; |
1321 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
1322 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
1323 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
1324 | tx += fix2; |
1325 | ty += fiy2; |
1326 | tz += fiz2; |
1327 | f[i_coord_offset+DIM3*3+XX0] += fix3; |
1328 | f[i_coord_offset+DIM3*3+YY1] += fiy3; |
1329 | f[i_coord_offset+DIM3*3+ZZ2] += fiz3; |
1330 | tx += fix3; |
1331 | ty += fiy3; |
1332 | tz += fiz3; |
1333 | fshift[i_shift_offset+XX0] += tx; |
1334 | fshift[i_shift_offset+YY1] += ty; |
1335 | fshift[i_shift_offset+ZZ2] += tz; |
1336 | |
1337 | /* Increment number of inner iterations */ |
1338 | inneriter += j_index_end - j_index_start; |
1339 | |
1340 | /* Outer loop uses 39 flops */ |
1341 | } |
1342 | |
1343 | /* Increment number of outer iterations */ |
1344 | outeriter += nri; |
1345 | |
1346 | /* Update outer/inner flops */ |
1347 | |
1348 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*391)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4W4_F] += outeriter*39 + inneriter *391; |
1349 | } |