File: | gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRF_VdwCSTab_GeomW4W4_c.c |
Location: | line 698, 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. |
31 | * |
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_ElecRF_VdwCSTab_GeomW4W4_VF_c |
51 | * Electrostatics interaction: ReactionField |
52 | * VdW interaction: CubicSplineTable |
53 | * Geometry: Water4-Water4 |
54 | * Calculate force/pot: PotentialAndForce |
55 | */ |
56 | void |
57 | nb_kernel_ElecRF_VdwCSTab_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 | krf = fr->ic->k_rf; |
122 | krf2 = krf*2.0; |
123 | crf = fr->ic->c_rf; |
124 | nvdwtype = fr->ntype; |
125 | vdwparam = fr->nbfp; |
126 | vdwtype = mdatoms->typeA; |
127 | |
128 | vftab = kernel_data->table_vdw->data; |
129 | vftabscale = kernel_data->table_vdw->scale; |
130 | |
131 | /* Setup water-specific parameters */ |
132 | inr = nlist->iinr[0]; |
133 | iq1 = facel*charge[inr+1]; |
134 | iq2 = facel*charge[inr+2]; |
135 | iq3 = facel*charge[inr+3]; |
136 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
137 | |
138 | jq1 = charge[inr+1]; |
139 | jq2 = charge[inr+2]; |
140 | jq3 = charge[inr+3]; |
141 | vdwjidx0 = 2*vdwtype[inr+0]; |
142 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
143 | c12_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
144 | qq11 = iq1*jq1; |
145 | qq12 = iq1*jq2; |
146 | qq13 = iq1*jq3; |
147 | qq21 = iq2*jq1; |
148 | qq22 = iq2*jq2; |
149 | qq23 = iq2*jq3; |
150 | qq31 = iq3*jq1; |
151 | qq32 = iq3*jq2; |
152 | qq33 = iq3*jq3; |
153 | |
154 | outeriter = 0; |
155 | inneriter = 0; |
156 | |
157 | /* Start outer loop over neighborlists */ |
158 | for(iidx=0; iidx<nri; iidx++) |
159 | { |
160 | /* Load shift vector for this list */ |
161 | i_shift_offset = DIM3*shiftidx[iidx]; |
162 | shX = shiftvec[i_shift_offset+XX0]; |
163 | shY = shiftvec[i_shift_offset+YY1]; |
164 | shZ = shiftvec[i_shift_offset+ZZ2]; |
165 | |
166 | /* Load limits for loop over neighbors */ |
167 | j_index_start = jindex[iidx]; |
168 | j_index_end = jindex[iidx+1]; |
169 | |
170 | /* Get outer coordinate index */ |
171 | inr = iinr[iidx]; |
172 | i_coord_offset = DIM3*inr; |
173 | |
174 | /* Load i particle coords and add shift vector */ |
175 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
176 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
177 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
178 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
179 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
180 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
181 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
182 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
183 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
184 | ix3 = shX + x[i_coord_offset+DIM3*3+XX0]; |
185 | iy3 = shY + x[i_coord_offset+DIM3*3+YY1]; |
186 | iz3 = shZ + x[i_coord_offset+DIM3*3+ZZ2]; |
187 | |
188 | fix0 = 0.0; |
189 | fiy0 = 0.0; |
190 | fiz0 = 0.0; |
191 | fix1 = 0.0; |
192 | fiy1 = 0.0; |
193 | fiz1 = 0.0; |
194 | fix2 = 0.0; |
195 | fiy2 = 0.0; |
196 | fiz2 = 0.0; |
197 | fix3 = 0.0; |
198 | fiy3 = 0.0; |
199 | fiz3 = 0.0; |
200 | |
201 | /* Reset potential sums */ |
202 | velecsum = 0.0; |
203 | vvdwsum = 0.0; |
204 | |
205 | /* Start inner kernel loop */ |
206 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
207 | { |
208 | /* Get j neighbor index, and coordinate index */ |
209 | jnr = jjnr[jidx]; |
210 | j_coord_offset = DIM3*jnr; |
211 | |
212 | /* load j atom coordinates */ |
213 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
214 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
215 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
216 | jx1 = x[j_coord_offset+DIM3*1+XX0]; |
217 | jy1 = x[j_coord_offset+DIM3*1+YY1]; |
218 | jz1 = x[j_coord_offset+DIM3*1+ZZ2]; |
219 | jx2 = x[j_coord_offset+DIM3*2+XX0]; |
220 | jy2 = x[j_coord_offset+DIM3*2+YY1]; |
221 | jz2 = x[j_coord_offset+DIM3*2+ZZ2]; |
222 | jx3 = x[j_coord_offset+DIM3*3+XX0]; |
223 | jy3 = x[j_coord_offset+DIM3*3+YY1]; |
224 | jz3 = x[j_coord_offset+DIM3*3+ZZ2]; |
225 | |
226 | /* Calculate displacement vector */ |
227 | dx00 = ix0 - jx0; |
228 | dy00 = iy0 - jy0; |
229 | dz00 = iz0 - jz0; |
230 | dx11 = ix1 - jx1; |
231 | dy11 = iy1 - jy1; |
232 | dz11 = iz1 - jz1; |
233 | dx12 = ix1 - jx2; |
234 | dy12 = iy1 - jy2; |
235 | dz12 = iz1 - jz2; |
236 | dx13 = ix1 - jx3; |
237 | dy13 = iy1 - jy3; |
238 | dz13 = iz1 - jz3; |
239 | dx21 = ix2 - jx1; |
240 | dy21 = iy2 - jy1; |
241 | dz21 = iz2 - jz1; |
242 | dx22 = ix2 - jx2; |
243 | dy22 = iy2 - jy2; |
244 | dz22 = iz2 - jz2; |
245 | dx23 = ix2 - jx3; |
246 | dy23 = iy2 - jy3; |
247 | dz23 = iz2 - jz3; |
248 | dx31 = ix3 - jx1; |
249 | dy31 = iy3 - jy1; |
250 | dz31 = iz3 - jz1; |
251 | dx32 = ix3 - jx2; |
252 | dy32 = iy3 - jy2; |
253 | dz32 = iz3 - jz2; |
254 | dx33 = ix3 - jx3; |
255 | dy33 = iy3 - jy3; |
256 | dz33 = iz3 - jz3; |
257 | |
258 | /* Calculate squared distance and things based on it */ |
259 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
260 | rsq11 = dx11*dx11+dy11*dy11+dz11*dz11; |
261 | rsq12 = dx12*dx12+dy12*dy12+dz12*dz12; |
262 | rsq13 = dx13*dx13+dy13*dy13+dz13*dz13; |
263 | rsq21 = dx21*dx21+dy21*dy21+dz21*dz21; |
264 | rsq22 = dx22*dx22+dy22*dy22+dz22*dz22; |
265 | rsq23 = dx23*dx23+dy23*dy23+dz23*dz23; |
266 | rsq31 = dx31*dx31+dy31*dy31+dz31*dz31; |
267 | rsq32 = dx32*dx32+dy32*dy32+dz32*dz32; |
268 | rsq33 = dx33*dx33+dy33*dy33+dz33*dz33; |
269 | |
270 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
271 | rinv11 = gmx_invsqrt(rsq11)gmx_software_invsqrt(rsq11); |
272 | rinv12 = gmx_invsqrt(rsq12)gmx_software_invsqrt(rsq12); |
273 | rinv13 = gmx_invsqrt(rsq13)gmx_software_invsqrt(rsq13); |
274 | rinv21 = gmx_invsqrt(rsq21)gmx_software_invsqrt(rsq21); |
275 | rinv22 = gmx_invsqrt(rsq22)gmx_software_invsqrt(rsq22); |
276 | rinv23 = gmx_invsqrt(rsq23)gmx_software_invsqrt(rsq23); |
277 | rinv31 = gmx_invsqrt(rsq31)gmx_software_invsqrt(rsq31); |
278 | rinv32 = gmx_invsqrt(rsq32)gmx_software_invsqrt(rsq32); |
279 | rinv33 = gmx_invsqrt(rsq33)gmx_software_invsqrt(rsq33); |
280 | |
281 | rinvsq11 = rinv11*rinv11; |
282 | rinvsq12 = rinv12*rinv12; |
283 | rinvsq13 = rinv13*rinv13; |
284 | rinvsq21 = rinv21*rinv21; |
285 | rinvsq22 = rinv22*rinv22; |
286 | rinvsq23 = rinv23*rinv23; |
287 | rinvsq31 = rinv31*rinv31; |
288 | rinvsq32 = rinv32*rinv32; |
289 | rinvsq33 = rinv33*rinv33; |
290 | |
291 | /************************** |
292 | * CALCULATE INTERACTIONS * |
293 | **************************/ |
294 | |
295 | r00 = rsq00*rinv00; |
296 | |
297 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
298 | rt = r00*vftabscale; |
299 | vfitab = rt; |
300 | vfeps = rt-vfitab; |
301 | vfitab = 2*4*vfitab; |
302 | |
303 | /* CUBIC SPLINE TABLE DISPERSION */ |
304 | vfitab += 0; |
305 | Y = vftab[vfitab]; |
306 | F = vftab[vfitab+1]; |
307 | Geps = vfeps*vftab[vfitab+2]; |
308 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
309 | Fp = F+Geps+Heps2; |
310 | VV = Y+vfeps*Fp; |
311 | vvdw6 = c6_00*VV; |
312 | FF = Fp+Geps+2.0*Heps2; |
313 | fvdw6 = c6_00*FF; |
314 | |
315 | /* CUBIC SPLINE TABLE REPULSION */ |
316 | Y = vftab[vfitab+4]; |
317 | F = vftab[vfitab+5]; |
318 | Geps = vfeps*vftab[vfitab+6]; |
319 | Heps2 = vfeps*vfeps*vftab[vfitab+7]; |
320 | Fp = F+Geps+Heps2; |
321 | VV = Y+vfeps*Fp; |
322 | vvdw12 = c12_00*VV; |
323 | FF = Fp+Geps+2.0*Heps2; |
324 | fvdw12 = c12_00*FF; |
325 | vvdw = vvdw12+vvdw6; |
326 | fvdw = -(fvdw6+fvdw12)*vftabscale*rinv00; |
327 | |
328 | /* Update potential sums from outer loop */ |
329 | vvdwsum += vvdw; |
330 | |
331 | fscal = fvdw; |
332 | |
333 | /* Calculate temporary vectorial force */ |
334 | tx = fscal*dx00; |
335 | ty = fscal*dy00; |
336 | tz = fscal*dz00; |
337 | |
338 | /* Update vectorial force */ |
339 | fix0 += tx; |
340 | fiy0 += ty; |
341 | fiz0 += tz; |
342 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
343 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
344 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
345 | |
346 | /************************** |
347 | * CALCULATE INTERACTIONS * |
348 | **************************/ |
349 | |
350 | /* REACTION-FIELD ELECTROSTATICS */ |
351 | velec = qq11*(rinv11+krf*rsq11-crf); |
352 | felec = qq11*(rinv11*rinvsq11-krf2); |
353 | |
354 | /* Update potential sums from outer loop */ |
355 | velecsum += velec; |
356 | |
357 | fscal = felec; |
358 | |
359 | /* Calculate temporary vectorial force */ |
360 | tx = fscal*dx11; |
361 | ty = fscal*dy11; |
362 | tz = fscal*dz11; |
363 | |
364 | /* Update vectorial force */ |
365 | fix1 += tx; |
366 | fiy1 += ty; |
367 | fiz1 += tz; |
368 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
369 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
370 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
371 | |
372 | /************************** |
373 | * CALCULATE INTERACTIONS * |
374 | **************************/ |
375 | |
376 | /* REACTION-FIELD ELECTROSTATICS */ |
377 | velec = qq12*(rinv12+krf*rsq12-crf); |
378 | felec = qq12*(rinv12*rinvsq12-krf2); |
379 | |
380 | /* Update potential sums from outer loop */ |
381 | velecsum += velec; |
382 | |
383 | fscal = felec; |
384 | |
385 | /* Calculate temporary vectorial force */ |
386 | tx = fscal*dx12; |
387 | ty = fscal*dy12; |
388 | tz = fscal*dz12; |
389 | |
390 | /* Update vectorial force */ |
391 | fix1 += tx; |
392 | fiy1 += ty; |
393 | fiz1 += tz; |
394 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
395 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
396 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
397 | |
398 | /************************** |
399 | * CALCULATE INTERACTIONS * |
400 | **************************/ |
401 | |
402 | /* REACTION-FIELD ELECTROSTATICS */ |
403 | velec = qq13*(rinv13+krf*rsq13-crf); |
404 | felec = qq13*(rinv13*rinvsq13-krf2); |
405 | |
406 | /* Update potential sums from outer loop */ |
407 | velecsum += velec; |
408 | |
409 | fscal = felec; |
410 | |
411 | /* Calculate temporary vectorial force */ |
412 | tx = fscal*dx13; |
413 | ty = fscal*dy13; |
414 | tz = fscal*dz13; |
415 | |
416 | /* Update vectorial force */ |
417 | fix1 += tx; |
418 | fiy1 += ty; |
419 | fiz1 += tz; |
420 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
421 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
422 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
423 | |
424 | /************************** |
425 | * CALCULATE INTERACTIONS * |
426 | **************************/ |
427 | |
428 | /* REACTION-FIELD ELECTROSTATICS */ |
429 | velec = qq21*(rinv21+krf*rsq21-crf); |
430 | felec = qq21*(rinv21*rinvsq21-krf2); |
431 | |
432 | /* Update potential sums from outer loop */ |
433 | velecsum += velec; |
434 | |
435 | fscal = felec; |
436 | |
437 | /* Calculate temporary vectorial force */ |
438 | tx = fscal*dx21; |
439 | ty = fscal*dy21; |
440 | tz = fscal*dz21; |
441 | |
442 | /* Update vectorial force */ |
443 | fix2 += tx; |
444 | fiy2 += ty; |
445 | fiz2 += tz; |
446 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
447 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
448 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
449 | |
450 | /************************** |
451 | * CALCULATE INTERACTIONS * |
452 | **************************/ |
453 | |
454 | /* REACTION-FIELD ELECTROSTATICS */ |
455 | velec = qq22*(rinv22+krf*rsq22-crf); |
456 | felec = qq22*(rinv22*rinvsq22-krf2); |
457 | |
458 | /* Update potential sums from outer loop */ |
459 | velecsum += velec; |
460 | |
461 | fscal = felec; |
462 | |
463 | /* Calculate temporary vectorial force */ |
464 | tx = fscal*dx22; |
465 | ty = fscal*dy22; |
466 | tz = fscal*dz22; |
467 | |
468 | /* Update vectorial force */ |
469 | fix2 += tx; |
470 | fiy2 += ty; |
471 | fiz2 += tz; |
472 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
473 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
474 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
475 | |
476 | /************************** |
477 | * CALCULATE INTERACTIONS * |
478 | **************************/ |
479 | |
480 | /* REACTION-FIELD ELECTROSTATICS */ |
481 | velec = qq23*(rinv23+krf*rsq23-crf); |
482 | felec = qq23*(rinv23*rinvsq23-krf2); |
483 | |
484 | /* Update potential sums from outer loop */ |
485 | velecsum += velec; |
486 | |
487 | fscal = felec; |
488 | |
489 | /* Calculate temporary vectorial force */ |
490 | tx = fscal*dx23; |
491 | ty = fscal*dy23; |
492 | tz = fscal*dz23; |
493 | |
494 | /* Update vectorial force */ |
495 | fix2 += tx; |
496 | fiy2 += ty; |
497 | fiz2 += tz; |
498 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
499 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
500 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
501 | |
502 | /************************** |
503 | * CALCULATE INTERACTIONS * |
504 | **************************/ |
505 | |
506 | /* REACTION-FIELD ELECTROSTATICS */ |
507 | velec = qq31*(rinv31+krf*rsq31-crf); |
508 | felec = qq31*(rinv31*rinvsq31-krf2); |
509 | |
510 | /* Update potential sums from outer loop */ |
511 | velecsum += velec; |
512 | |
513 | fscal = felec; |
514 | |
515 | /* Calculate temporary vectorial force */ |
516 | tx = fscal*dx31; |
517 | ty = fscal*dy31; |
518 | tz = fscal*dz31; |
519 | |
520 | /* Update vectorial force */ |
521 | fix3 += tx; |
522 | fiy3 += ty; |
523 | fiz3 += tz; |
524 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
525 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
526 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
527 | |
528 | /************************** |
529 | * CALCULATE INTERACTIONS * |
530 | **************************/ |
531 | |
532 | /* REACTION-FIELD ELECTROSTATICS */ |
533 | velec = qq32*(rinv32+krf*rsq32-crf); |
534 | felec = qq32*(rinv32*rinvsq32-krf2); |
535 | |
536 | /* Update potential sums from outer loop */ |
537 | velecsum += velec; |
538 | |
539 | fscal = felec; |
540 | |
541 | /* Calculate temporary vectorial force */ |
542 | tx = fscal*dx32; |
543 | ty = fscal*dy32; |
544 | tz = fscal*dz32; |
545 | |
546 | /* Update vectorial force */ |
547 | fix3 += tx; |
548 | fiy3 += ty; |
549 | fiz3 += tz; |
550 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
551 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
552 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
553 | |
554 | /************************** |
555 | * CALCULATE INTERACTIONS * |
556 | **************************/ |
557 | |
558 | /* REACTION-FIELD ELECTROSTATICS */ |
559 | velec = qq33*(rinv33+krf*rsq33-crf); |
560 | felec = qq33*(rinv33*rinvsq33-krf2); |
561 | |
562 | /* Update potential sums from outer loop */ |
563 | velecsum += velec; |
564 | |
565 | fscal = felec; |
566 | |
567 | /* Calculate temporary vectorial force */ |
568 | tx = fscal*dx33; |
569 | ty = fscal*dy33; |
570 | tz = fscal*dz33; |
571 | |
572 | /* Update vectorial force */ |
573 | fix3 += tx; |
574 | fiy3 += ty; |
575 | fiz3 += tz; |
576 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
577 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
578 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
579 | |
580 | /* Inner loop uses 334 flops */ |
581 | } |
582 | /* End of innermost loop */ |
583 | |
584 | tx = ty = tz = 0; |
585 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
586 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
587 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
588 | tx += fix0; |
589 | ty += fiy0; |
590 | tz += fiz0; |
591 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
592 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
593 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
594 | tx += fix1; |
595 | ty += fiy1; |
596 | tz += fiz1; |
597 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
598 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
599 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
600 | tx += fix2; |
601 | ty += fiy2; |
602 | tz += fiz2; |
603 | f[i_coord_offset+DIM3*3+XX0] += fix3; |
604 | f[i_coord_offset+DIM3*3+YY1] += fiy3; |
605 | f[i_coord_offset+DIM3*3+ZZ2] += fiz3; |
606 | tx += fix3; |
607 | ty += fiy3; |
608 | tz += fiz3; |
609 | fshift[i_shift_offset+XX0] += tx; |
610 | fshift[i_shift_offset+YY1] += ty; |
611 | fshift[i_shift_offset+ZZ2] += tz; |
612 | |
613 | ggid = gid[iidx]; |
614 | /* Update potential energies */ |
615 | kernel_data->energygrp_elec[ggid] += velecsum; |
616 | kernel_data->energygrp_vdw[ggid] += vvdwsum; |
617 | |
618 | /* Increment number of inner iterations */ |
619 | inneriter += j_index_end - j_index_start; |
620 | |
621 | /* Outer loop uses 41 flops */ |
622 | } |
623 | |
624 | /* Increment number of outer iterations */ |
625 | outeriter += nri; |
626 | |
627 | /* Update outer/inner flops */ |
628 | |
629 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*334)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4W4_VF] += outeriter*41 + inneriter*334; |
630 | } |
631 | /* |
632 | * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW4W4_F_c |
633 | * Electrostatics interaction: ReactionField |
634 | * VdW interaction: CubicSplineTable |
635 | * Geometry: Water4-Water4 |
636 | * Calculate force/pot: Force |
637 | */ |
638 | void |
639 | nb_kernel_ElecRF_VdwCSTab_GeomW4W4_F_c |
640 | (t_nblist * gmx_restrict__restrict nlist, |
641 | rvec * gmx_restrict__restrict xx, |
642 | rvec * gmx_restrict__restrict ff, |
643 | t_forcerec * gmx_restrict__restrict fr, |
644 | t_mdatoms * gmx_restrict__restrict mdatoms, |
645 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
646 | t_nrnb * gmx_restrict__restrict nrnb) |
647 | { |
648 | int i_shift_offset,i_coord_offset,j_coord_offset; |
649 | int j_index_start,j_index_end; |
650 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
651 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
652 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
653 | real *shiftvec,*fshift,*x,*f; |
654 | int vdwioffset0; |
655 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
656 | int vdwioffset1; |
657 | real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
658 | int vdwioffset2; |
659 | real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
660 | int vdwioffset3; |
661 | real ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
662 | int vdwjidx0; |
663 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
664 | int vdwjidx1; |
665 | real jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
666 | int vdwjidx2; |
667 | real jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
668 | int vdwjidx3; |
669 | real jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3; |
670 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
671 | real dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11; |
672 | real dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12; |
673 | real dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13; |
674 | real dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21; |
675 | real dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22; |
676 | real dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23; |
677 | real dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31; |
678 | real dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32; |
679 | real dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33; |
680 | real velec,felec,velecsum,facel,crf,krf,krf2; |
681 | real *charge; |
682 | int nvdwtype; |
683 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
684 | int *vdwtype; |
685 | real *vdwparam; |
686 | int vfitab; |
687 | real rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF; |
688 | real *vftab; |
689 | |
690 | x = xx[0]; |
691 | f = ff[0]; |
692 | |
693 | nri = nlist->nri; |
694 | iinr = nlist->iinr; |
695 | jindex = nlist->jindex; |
696 | jjnr = nlist->jjnr; |
697 | shiftidx = nlist->shift; |
698 | gid = nlist->gid; |
Value stored to 'gid' is never read | |
699 | shiftvec = fr->shift_vec[0]; |
700 | fshift = fr->fshift[0]; |
701 | facel = fr->epsfac; |
702 | charge = mdatoms->chargeA; |
703 | krf = fr->ic->k_rf; |
704 | krf2 = krf*2.0; |
705 | crf = fr->ic->c_rf; |
706 | nvdwtype = fr->ntype; |
707 | vdwparam = fr->nbfp; |
708 | vdwtype = mdatoms->typeA; |
709 | |
710 | vftab = kernel_data->table_vdw->data; |
711 | vftabscale = kernel_data->table_vdw->scale; |
712 | |
713 | /* Setup water-specific parameters */ |
714 | inr = nlist->iinr[0]; |
715 | iq1 = facel*charge[inr+1]; |
716 | iq2 = facel*charge[inr+2]; |
717 | iq3 = facel*charge[inr+3]; |
718 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
719 | |
720 | jq1 = charge[inr+1]; |
721 | jq2 = charge[inr+2]; |
722 | jq3 = charge[inr+3]; |
723 | vdwjidx0 = 2*vdwtype[inr+0]; |
724 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
725 | c12_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
726 | qq11 = iq1*jq1; |
727 | qq12 = iq1*jq2; |
728 | qq13 = iq1*jq3; |
729 | qq21 = iq2*jq1; |
730 | qq22 = iq2*jq2; |
731 | qq23 = iq2*jq3; |
732 | qq31 = iq3*jq1; |
733 | qq32 = iq3*jq2; |
734 | qq33 = iq3*jq3; |
735 | |
736 | outeriter = 0; |
737 | inneriter = 0; |
738 | |
739 | /* Start outer loop over neighborlists */ |
740 | for(iidx=0; iidx<nri; iidx++) |
741 | { |
742 | /* Load shift vector for this list */ |
743 | i_shift_offset = DIM3*shiftidx[iidx]; |
744 | shX = shiftvec[i_shift_offset+XX0]; |
745 | shY = shiftvec[i_shift_offset+YY1]; |
746 | shZ = shiftvec[i_shift_offset+ZZ2]; |
747 | |
748 | /* Load limits for loop over neighbors */ |
749 | j_index_start = jindex[iidx]; |
750 | j_index_end = jindex[iidx+1]; |
751 | |
752 | /* Get outer coordinate index */ |
753 | inr = iinr[iidx]; |
754 | i_coord_offset = DIM3*inr; |
755 | |
756 | /* Load i particle coords and add shift vector */ |
757 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
758 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
759 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
760 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
761 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
762 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
763 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
764 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
765 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
766 | ix3 = shX + x[i_coord_offset+DIM3*3+XX0]; |
767 | iy3 = shY + x[i_coord_offset+DIM3*3+YY1]; |
768 | iz3 = shZ + x[i_coord_offset+DIM3*3+ZZ2]; |
769 | |
770 | fix0 = 0.0; |
771 | fiy0 = 0.0; |
772 | fiz0 = 0.0; |
773 | fix1 = 0.0; |
774 | fiy1 = 0.0; |
775 | fiz1 = 0.0; |
776 | fix2 = 0.0; |
777 | fiy2 = 0.0; |
778 | fiz2 = 0.0; |
779 | fix3 = 0.0; |
780 | fiy3 = 0.0; |
781 | fiz3 = 0.0; |
782 | |
783 | /* Start inner kernel loop */ |
784 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
785 | { |
786 | /* Get j neighbor index, and coordinate index */ |
787 | jnr = jjnr[jidx]; |
788 | j_coord_offset = DIM3*jnr; |
789 | |
790 | /* load j atom coordinates */ |
791 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
792 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
793 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
794 | jx1 = x[j_coord_offset+DIM3*1+XX0]; |
795 | jy1 = x[j_coord_offset+DIM3*1+YY1]; |
796 | jz1 = x[j_coord_offset+DIM3*1+ZZ2]; |
797 | jx2 = x[j_coord_offset+DIM3*2+XX0]; |
798 | jy2 = x[j_coord_offset+DIM3*2+YY1]; |
799 | jz2 = x[j_coord_offset+DIM3*2+ZZ2]; |
800 | jx3 = x[j_coord_offset+DIM3*3+XX0]; |
801 | jy3 = x[j_coord_offset+DIM3*3+YY1]; |
802 | jz3 = x[j_coord_offset+DIM3*3+ZZ2]; |
803 | |
804 | /* Calculate displacement vector */ |
805 | dx00 = ix0 - jx0; |
806 | dy00 = iy0 - jy0; |
807 | dz00 = iz0 - jz0; |
808 | dx11 = ix1 - jx1; |
809 | dy11 = iy1 - jy1; |
810 | dz11 = iz1 - jz1; |
811 | dx12 = ix1 - jx2; |
812 | dy12 = iy1 - jy2; |
813 | dz12 = iz1 - jz2; |
814 | dx13 = ix1 - jx3; |
815 | dy13 = iy1 - jy3; |
816 | dz13 = iz1 - jz3; |
817 | dx21 = ix2 - jx1; |
818 | dy21 = iy2 - jy1; |
819 | dz21 = iz2 - jz1; |
820 | dx22 = ix2 - jx2; |
821 | dy22 = iy2 - jy2; |
822 | dz22 = iz2 - jz2; |
823 | dx23 = ix2 - jx3; |
824 | dy23 = iy2 - jy3; |
825 | dz23 = iz2 - jz3; |
826 | dx31 = ix3 - jx1; |
827 | dy31 = iy3 - jy1; |
828 | dz31 = iz3 - jz1; |
829 | dx32 = ix3 - jx2; |
830 | dy32 = iy3 - jy2; |
831 | dz32 = iz3 - jz2; |
832 | dx33 = ix3 - jx3; |
833 | dy33 = iy3 - jy3; |
834 | dz33 = iz3 - jz3; |
835 | |
836 | /* Calculate squared distance and things based on it */ |
837 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
838 | rsq11 = dx11*dx11+dy11*dy11+dz11*dz11; |
839 | rsq12 = dx12*dx12+dy12*dy12+dz12*dz12; |
840 | rsq13 = dx13*dx13+dy13*dy13+dz13*dz13; |
841 | rsq21 = dx21*dx21+dy21*dy21+dz21*dz21; |
842 | rsq22 = dx22*dx22+dy22*dy22+dz22*dz22; |
843 | rsq23 = dx23*dx23+dy23*dy23+dz23*dz23; |
844 | rsq31 = dx31*dx31+dy31*dy31+dz31*dz31; |
845 | rsq32 = dx32*dx32+dy32*dy32+dz32*dz32; |
846 | rsq33 = dx33*dx33+dy33*dy33+dz33*dz33; |
847 | |
848 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
849 | rinv11 = gmx_invsqrt(rsq11)gmx_software_invsqrt(rsq11); |
850 | rinv12 = gmx_invsqrt(rsq12)gmx_software_invsqrt(rsq12); |
851 | rinv13 = gmx_invsqrt(rsq13)gmx_software_invsqrt(rsq13); |
852 | rinv21 = gmx_invsqrt(rsq21)gmx_software_invsqrt(rsq21); |
853 | rinv22 = gmx_invsqrt(rsq22)gmx_software_invsqrt(rsq22); |
854 | rinv23 = gmx_invsqrt(rsq23)gmx_software_invsqrt(rsq23); |
855 | rinv31 = gmx_invsqrt(rsq31)gmx_software_invsqrt(rsq31); |
856 | rinv32 = gmx_invsqrt(rsq32)gmx_software_invsqrt(rsq32); |
857 | rinv33 = gmx_invsqrt(rsq33)gmx_software_invsqrt(rsq33); |
858 | |
859 | rinvsq11 = rinv11*rinv11; |
860 | rinvsq12 = rinv12*rinv12; |
861 | rinvsq13 = rinv13*rinv13; |
862 | rinvsq21 = rinv21*rinv21; |
863 | rinvsq22 = rinv22*rinv22; |
864 | rinvsq23 = rinv23*rinv23; |
865 | rinvsq31 = rinv31*rinv31; |
866 | rinvsq32 = rinv32*rinv32; |
867 | rinvsq33 = rinv33*rinv33; |
868 | |
869 | /************************** |
870 | * CALCULATE INTERACTIONS * |
871 | **************************/ |
872 | |
873 | r00 = rsq00*rinv00; |
874 | |
875 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
876 | rt = r00*vftabscale; |
877 | vfitab = rt; |
878 | vfeps = rt-vfitab; |
879 | vfitab = 2*4*vfitab; |
880 | |
881 | /* CUBIC SPLINE TABLE DISPERSION */ |
882 | vfitab += 0; |
883 | F = vftab[vfitab+1]; |
884 | Geps = vfeps*vftab[vfitab+2]; |
885 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
886 | Fp = F+Geps+Heps2; |
887 | FF = Fp+Geps+2.0*Heps2; |
888 | fvdw6 = c6_00*FF; |
889 | |
890 | /* CUBIC SPLINE TABLE REPULSION */ |
891 | F = vftab[vfitab+5]; |
892 | Geps = vfeps*vftab[vfitab+6]; |
893 | Heps2 = vfeps*vfeps*vftab[vfitab+7]; |
894 | Fp = F+Geps+Heps2; |
895 | FF = Fp+Geps+2.0*Heps2; |
896 | fvdw12 = c12_00*FF; |
897 | fvdw = -(fvdw6+fvdw12)*vftabscale*rinv00; |
898 | |
899 | fscal = fvdw; |
900 | |
901 | /* Calculate temporary vectorial force */ |
902 | tx = fscal*dx00; |
903 | ty = fscal*dy00; |
904 | tz = fscal*dz00; |
905 | |
906 | /* Update vectorial force */ |
907 | fix0 += tx; |
908 | fiy0 += ty; |
909 | fiz0 += tz; |
910 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
911 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
912 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
913 | |
914 | /************************** |
915 | * CALCULATE INTERACTIONS * |
916 | **************************/ |
917 | |
918 | /* REACTION-FIELD ELECTROSTATICS */ |
919 | felec = qq11*(rinv11*rinvsq11-krf2); |
920 | |
921 | fscal = felec; |
922 | |
923 | /* Calculate temporary vectorial force */ |
924 | tx = fscal*dx11; |
925 | ty = fscal*dy11; |
926 | tz = fscal*dz11; |
927 | |
928 | /* Update vectorial force */ |
929 | fix1 += tx; |
930 | fiy1 += ty; |
931 | fiz1 += tz; |
932 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
933 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
934 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
935 | |
936 | /************************** |
937 | * CALCULATE INTERACTIONS * |
938 | **************************/ |
939 | |
940 | /* REACTION-FIELD ELECTROSTATICS */ |
941 | felec = qq12*(rinv12*rinvsq12-krf2); |
942 | |
943 | fscal = felec; |
944 | |
945 | /* Calculate temporary vectorial force */ |
946 | tx = fscal*dx12; |
947 | ty = fscal*dy12; |
948 | tz = fscal*dz12; |
949 | |
950 | /* Update vectorial force */ |
951 | fix1 += tx; |
952 | fiy1 += ty; |
953 | fiz1 += tz; |
954 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
955 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
956 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
957 | |
958 | /************************** |
959 | * CALCULATE INTERACTIONS * |
960 | **************************/ |
961 | |
962 | /* REACTION-FIELD ELECTROSTATICS */ |
963 | felec = qq13*(rinv13*rinvsq13-krf2); |
964 | |
965 | fscal = felec; |
966 | |
967 | /* Calculate temporary vectorial force */ |
968 | tx = fscal*dx13; |
969 | ty = fscal*dy13; |
970 | tz = fscal*dz13; |
971 | |
972 | /* Update vectorial force */ |
973 | fix1 += tx; |
974 | fiy1 += ty; |
975 | fiz1 += tz; |
976 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
977 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
978 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
979 | |
980 | /************************** |
981 | * CALCULATE INTERACTIONS * |
982 | **************************/ |
983 | |
984 | /* REACTION-FIELD ELECTROSTATICS */ |
985 | felec = qq21*(rinv21*rinvsq21-krf2); |
986 | |
987 | fscal = felec; |
988 | |
989 | /* Calculate temporary vectorial force */ |
990 | tx = fscal*dx21; |
991 | ty = fscal*dy21; |
992 | tz = fscal*dz21; |
993 | |
994 | /* Update vectorial force */ |
995 | fix2 += tx; |
996 | fiy2 += ty; |
997 | fiz2 += tz; |
998 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
999 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
1000 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
1001 | |
1002 | /************************** |
1003 | * CALCULATE INTERACTIONS * |
1004 | **************************/ |
1005 | |
1006 | /* REACTION-FIELD ELECTROSTATICS */ |
1007 | felec = qq22*(rinv22*rinvsq22-krf2); |
1008 | |
1009 | fscal = felec; |
1010 | |
1011 | /* Calculate temporary vectorial force */ |
1012 | tx = fscal*dx22; |
1013 | ty = fscal*dy22; |
1014 | tz = fscal*dz22; |
1015 | |
1016 | /* Update vectorial force */ |
1017 | fix2 += tx; |
1018 | fiy2 += ty; |
1019 | fiz2 += tz; |
1020 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
1021 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
1022 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
1023 | |
1024 | /************************** |
1025 | * CALCULATE INTERACTIONS * |
1026 | **************************/ |
1027 | |
1028 | /* REACTION-FIELD ELECTROSTATICS */ |
1029 | felec = qq23*(rinv23*rinvsq23-krf2); |
1030 | |
1031 | fscal = felec; |
1032 | |
1033 | /* Calculate temporary vectorial force */ |
1034 | tx = fscal*dx23; |
1035 | ty = fscal*dy23; |
1036 | tz = fscal*dz23; |
1037 | |
1038 | /* Update vectorial force */ |
1039 | fix2 += tx; |
1040 | fiy2 += ty; |
1041 | fiz2 += tz; |
1042 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
1043 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
1044 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
1045 | |
1046 | /************************** |
1047 | * CALCULATE INTERACTIONS * |
1048 | **************************/ |
1049 | |
1050 | /* REACTION-FIELD ELECTROSTATICS */ |
1051 | felec = qq31*(rinv31*rinvsq31-krf2); |
1052 | |
1053 | fscal = felec; |
1054 | |
1055 | /* Calculate temporary vectorial force */ |
1056 | tx = fscal*dx31; |
1057 | ty = fscal*dy31; |
1058 | tz = fscal*dz31; |
1059 | |
1060 | /* Update vectorial force */ |
1061 | fix3 += tx; |
1062 | fiy3 += ty; |
1063 | fiz3 += tz; |
1064 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
1065 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
1066 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
1067 | |
1068 | /************************** |
1069 | * CALCULATE INTERACTIONS * |
1070 | **************************/ |
1071 | |
1072 | /* REACTION-FIELD ELECTROSTATICS */ |
1073 | felec = qq32*(rinv32*rinvsq32-krf2); |
1074 | |
1075 | fscal = felec; |
1076 | |
1077 | /* Calculate temporary vectorial force */ |
1078 | tx = fscal*dx32; |
1079 | ty = fscal*dy32; |
1080 | tz = fscal*dz32; |
1081 | |
1082 | /* Update vectorial force */ |
1083 | fix3 += tx; |
1084 | fiy3 += ty; |
1085 | fiz3 += tz; |
1086 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
1087 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
1088 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
1089 | |
1090 | /************************** |
1091 | * CALCULATE INTERACTIONS * |
1092 | **************************/ |
1093 | |
1094 | /* REACTION-FIELD ELECTROSTATICS */ |
1095 | felec = qq33*(rinv33*rinvsq33-krf2); |
1096 | |
1097 | fscal = felec; |
1098 | |
1099 | /* Calculate temporary vectorial force */ |
1100 | tx = fscal*dx33; |
1101 | ty = fscal*dy33; |
1102 | tz = fscal*dz33; |
1103 | |
1104 | /* Update vectorial force */ |
1105 | fix3 += tx; |
1106 | fiy3 += ty; |
1107 | fiz3 += tz; |
1108 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
1109 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
1110 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
1111 | |
1112 | /* Inner loop uses 281 flops */ |
1113 | } |
1114 | /* End of innermost loop */ |
1115 | |
1116 | tx = ty = tz = 0; |
1117 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
1118 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
1119 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
1120 | tx += fix0; |
1121 | ty += fiy0; |
1122 | tz += fiz0; |
1123 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
1124 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
1125 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
1126 | tx += fix1; |
1127 | ty += fiy1; |
1128 | tz += fiz1; |
1129 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
1130 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
1131 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
1132 | tx += fix2; |
1133 | ty += fiy2; |
1134 | tz += fiz2; |
1135 | f[i_coord_offset+DIM3*3+XX0] += fix3; |
1136 | f[i_coord_offset+DIM3*3+YY1] += fiy3; |
1137 | f[i_coord_offset+DIM3*3+ZZ2] += fiz3; |
1138 | tx += fix3; |
1139 | ty += fiy3; |
1140 | tz += fiz3; |
1141 | fshift[i_shift_offset+XX0] += tx; |
1142 | fshift[i_shift_offset+YY1] += ty; |
1143 | fshift[i_shift_offset+ZZ2] += tz; |
1144 | |
1145 | /* Increment number of inner iterations */ |
1146 | inneriter += j_index_end - j_index_start; |
1147 | |
1148 | /* Outer loop uses 39 flops */ |
1149 | } |
1150 | |
1151 | /* Increment number of outer iterations */ |
1152 | outeriter += nri; |
1153 | |
1154 | /* Update outer/inner flops */ |
1155 | |
1156 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*281)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4W4_F] += outeriter*39 + inneriter *281; |
1157 | } |