File: | gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_c.c |
Location: | line 820, 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, |
15 | * but WITHOUT ANY WARRANTY; without even the implied warranty of |
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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23 | * |
24 | * If you want to redistribute modifications to GROMACS, please |
25 | * consider that scientific software is very special. Version |
26 | * control is crucial - bugs must be traceable. We will be happy to |
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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_ElecCSTab_VdwCSTab_GeomW4W4_VF_c |
51 | * Electrostatics interaction: CubicSplineTable |
52 | * VdW interaction: CubicSplineTable |
53 | * Geometry: Water4-Water4 |
54 | * Calculate force/pot: PotentialAndForce |
55 | */ |
56 | void |
57 | nb_kernel_ElecCSTab_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 | nvdwtype = fr->ntype; |
122 | vdwparam = fr->nbfp; |
123 | vdwtype = mdatoms->typeA; |
124 | |
125 | vftab = kernel_data->table_elec_vdw->data; |
126 | vftabscale = kernel_data->table_elec_vdw->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 = 2*nvdwtype*vdwtype[inr+0]; |
134 | |
135 | jq1 = charge[inr+1]; |
136 | jq2 = charge[inr+2]; |
137 | jq3 = charge[inr+3]; |
138 | vdwjidx0 = 2*vdwtype[inr+0]; |
139 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
140 | c12_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
141 | qq11 = iq1*jq1; |
142 | qq12 = iq1*jq2; |
143 | qq13 = iq1*jq3; |
144 | qq21 = iq2*jq1; |
145 | qq22 = iq2*jq2; |
146 | qq23 = iq2*jq3; |
147 | qq31 = iq3*jq1; |
148 | qq32 = iq3*jq2; |
149 | qq33 = iq3*jq3; |
150 | |
151 | outeriter = 0; |
152 | inneriter = 0; |
153 | |
154 | /* Start outer loop over neighborlists */ |
155 | for(iidx=0; iidx<nri; iidx++) |
156 | { |
157 | /* Load shift vector for this list */ |
158 | i_shift_offset = DIM3*shiftidx[iidx]; |
159 | shX = shiftvec[i_shift_offset+XX0]; |
160 | shY = shiftvec[i_shift_offset+YY1]; |
161 | shZ = shiftvec[i_shift_offset+ZZ2]; |
162 | |
163 | /* Load limits for loop over neighbors */ |
164 | j_index_start = jindex[iidx]; |
165 | j_index_end = jindex[iidx+1]; |
166 | |
167 | /* Get outer coordinate index */ |
168 | inr = iinr[iidx]; |
169 | i_coord_offset = DIM3*inr; |
170 | |
171 | /* Load i particle coords and add shift vector */ |
172 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
173 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
174 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
175 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
176 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
177 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
178 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
179 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
180 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
181 | ix3 = shX + x[i_coord_offset+DIM3*3+XX0]; |
182 | iy3 = shY + x[i_coord_offset+DIM3*3+YY1]; |
183 | iz3 = shZ + x[i_coord_offset+DIM3*3+ZZ2]; |
184 | |
185 | fix0 = 0.0; |
186 | fiy0 = 0.0; |
187 | fiz0 = 0.0; |
188 | fix1 = 0.0; |
189 | fiy1 = 0.0; |
190 | fiz1 = 0.0; |
191 | fix2 = 0.0; |
192 | fiy2 = 0.0; |
193 | fiz2 = 0.0; |
194 | fix3 = 0.0; |
195 | fiy3 = 0.0; |
196 | fiz3 = 0.0; |
197 | |
198 | /* Reset potential sums */ |
199 | velecsum = 0.0; |
200 | vvdwsum = 0.0; |
201 | |
202 | /* Start inner kernel loop */ |
203 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
204 | { |
205 | /* Get j neighbor index, and coordinate index */ |
206 | jnr = jjnr[jidx]; |
207 | j_coord_offset = DIM3*jnr; |
208 | |
209 | /* load j atom coordinates */ |
210 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
211 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
212 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
213 | jx1 = x[j_coord_offset+DIM3*1+XX0]; |
214 | jy1 = x[j_coord_offset+DIM3*1+YY1]; |
215 | jz1 = x[j_coord_offset+DIM3*1+ZZ2]; |
216 | jx2 = x[j_coord_offset+DIM3*2+XX0]; |
217 | jy2 = x[j_coord_offset+DIM3*2+YY1]; |
218 | jz2 = x[j_coord_offset+DIM3*2+ZZ2]; |
219 | jx3 = x[j_coord_offset+DIM3*3+XX0]; |
220 | jy3 = x[j_coord_offset+DIM3*3+YY1]; |
221 | jz3 = x[j_coord_offset+DIM3*3+ZZ2]; |
222 | |
223 | /* Calculate displacement vector */ |
224 | dx00 = ix0 - jx0; |
225 | dy00 = iy0 - jy0; |
226 | dz00 = iz0 - jz0; |
227 | dx11 = ix1 - jx1; |
228 | dy11 = iy1 - jy1; |
229 | dz11 = iz1 - jz1; |
230 | dx12 = ix1 - jx2; |
231 | dy12 = iy1 - jy2; |
232 | dz12 = iz1 - jz2; |
233 | dx13 = ix1 - jx3; |
234 | dy13 = iy1 - jy3; |
235 | dz13 = iz1 - jz3; |
236 | dx21 = ix2 - jx1; |
237 | dy21 = iy2 - jy1; |
238 | dz21 = iz2 - jz1; |
239 | dx22 = ix2 - jx2; |
240 | dy22 = iy2 - jy2; |
241 | dz22 = iz2 - jz2; |
242 | dx23 = ix2 - jx3; |
243 | dy23 = iy2 - jy3; |
244 | dz23 = iz2 - jz3; |
245 | dx31 = ix3 - jx1; |
246 | dy31 = iy3 - jy1; |
247 | dz31 = iz3 - jz1; |
248 | dx32 = ix3 - jx2; |
249 | dy32 = iy3 - jy2; |
250 | dz32 = iz3 - jz2; |
251 | dx33 = ix3 - jx3; |
252 | dy33 = iy3 - jy3; |
253 | dz33 = iz3 - jz3; |
254 | |
255 | /* Calculate squared distance and things based on it */ |
256 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
257 | rsq11 = dx11*dx11+dy11*dy11+dz11*dz11; |
258 | rsq12 = dx12*dx12+dy12*dy12+dz12*dz12; |
259 | rsq13 = dx13*dx13+dy13*dy13+dz13*dz13; |
260 | rsq21 = dx21*dx21+dy21*dy21+dz21*dz21; |
261 | rsq22 = dx22*dx22+dy22*dy22+dz22*dz22; |
262 | rsq23 = dx23*dx23+dy23*dy23+dz23*dz23; |
263 | rsq31 = dx31*dx31+dy31*dy31+dz31*dz31; |
264 | rsq32 = dx32*dx32+dy32*dy32+dz32*dz32; |
265 | rsq33 = dx33*dx33+dy33*dy33+dz33*dz33; |
266 | |
267 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
268 | rinv11 = gmx_invsqrt(rsq11)gmx_software_invsqrt(rsq11); |
269 | rinv12 = gmx_invsqrt(rsq12)gmx_software_invsqrt(rsq12); |
270 | rinv13 = gmx_invsqrt(rsq13)gmx_software_invsqrt(rsq13); |
271 | rinv21 = gmx_invsqrt(rsq21)gmx_software_invsqrt(rsq21); |
272 | rinv22 = gmx_invsqrt(rsq22)gmx_software_invsqrt(rsq22); |
273 | rinv23 = gmx_invsqrt(rsq23)gmx_software_invsqrt(rsq23); |
274 | rinv31 = gmx_invsqrt(rsq31)gmx_software_invsqrt(rsq31); |
275 | rinv32 = gmx_invsqrt(rsq32)gmx_software_invsqrt(rsq32); |
276 | rinv33 = gmx_invsqrt(rsq33)gmx_software_invsqrt(rsq33); |
277 | |
278 | /************************** |
279 | * CALCULATE INTERACTIONS * |
280 | **************************/ |
281 | |
282 | r00 = rsq00*rinv00; |
283 | |
284 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
285 | rt = r00*vftabscale; |
286 | vfitab = rt; |
287 | vfeps = rt-vfitab; |
288 | vfitab = 3*4*vfitab; |
289 | |
290 | /* CUBIC SPLINE TABLE DISPERSION */ |
291 | vfitab += 4; |
292 | Y = vftab[vfitab]; |
293 | F = vftab[vfitab+1]; |
294 | Geps = vfeps*vftab[vfitab+2]; |
295 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
296 | Fp = F+Geps+Heps2; |
297 | VV = Y+vfeps*Fp; |
298 | vvdw6 = c6_00*VV; |
299 | FF = Fp+Geps+2.0*Heps2; |
300 | fvdw6 = c6_00*FF; |
301 | |
302 | /* CUBIC SPLINE TABLE REPULSION */ |
303 | Y = vftab[vfitab+4]; |
304 | F = vftab[vfitab+5]; |
305 | Geps = vfeps*vftab[vfitab+6]; |
306 | Heps2 = vfeps*vfeps*vftab[vfitab+7]; |
307 | Fp = F+Geps+Heps2; |
308 | VV = Y+vfeps*Fp; |
309 | vvdw12 = c12_00*VV; |
310 | FF = Fp+Geps+2.0*Heps2; |
311 | fvdw12 = c12_00*FF; |
312 | vvdw = vvdw12+vvdw6; |
313 | fvdw = -(fvdw6+fvdw12)*vftabscale*rinv00; |
314 | |
315 | /* Update potential sums from outer loop */ |
316 | vvdwsum += vvdw; |
317 | |
318 | fscal = fvdw; |
319 | |
320 | /* Calculate temporary vectorial force */ |
321 | tx = fscal*dx00; |
322 | ty = fscal*dy00; |
323 | tz = fscal*dz00; |
324 | |
325 | /* Update vectorial force */ |
326 | fix0 += tx; |
327 | fiy0 += ty; |
328 | fiz0 += tz; |
329 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
330 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
331 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
332 | |
333 | /************************** |
334 | * CALCULATE INTERACTIONS * |
335 | **************************/ |
336 | |
337 | r11 = rsq11*rinv11; |
338 | |
339 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
340 | rt = r11*vftabscale; |
341 | vfitab = rt; |
342 | vfeps = rt-vfitab; |
343 | vfitab = 3*4*vfitab; |
344 | |
345 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
346 | Y = vftab[vfitab]; |
347 | F = vftab[vfitab+1]; |
348 | Geps = vfeps*vftab[vfitab+2]; |
349 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
350 | Fp = F+Geps+Heps2; |
351 | VV = Y+vfeps*Fp; |
352 | velec = qq11*VV; |
353 | FF = Fp+Geps+2.0*Heps2; |
354 | felec = -qq11*FF*vftabscale*rinv11; |
355 | |
356 | /* Update potential sums from outer loop */ |
357 | velecsum += velec; |
358 | |
359 | fscal = felec; |
360 | |
361 | /* Calculate temporary vectorial force */ |
362 | tx = fscal*dx11; |
363 | ty = fscal*dy11; |
364 | tz = fscal*dz11; |
365 | |
366 | /* Update vectorial force */ |
367 | fix1 += tx; |
368 | fiy1 += ty; |
369 | fiz1 += tz; |
370 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
371 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
372 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
373 | |
374 | /************************** |
375 | * CALCULATE INTERACTIONS * |
376 | **************************/ |
377 | |
378 | r12 = rsq12*rinv12; |
379 | |
380 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
381 | rt = r12*vftabscale; |
382 | vfitab = rt; |
383 | vfeps = rt-vfitab; |
384 | vfitab = 3*4*vfitab; |
385 | |
386 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
387 | Y = vftab[vfitab]; |
388 | F = vftab[vfitab+1]; |
389 | Geps = vfeps*vftab[vfitab+2]; |
390 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
391 | Fp = F+Geps+Heps2; |
392 | VV = Y+vfeps*Fp; |
393 | velec = qq12*VV; |
394 | FF = Fp+Geps+2.0*Heps2; |
395 | felec = -qq12*FF*vftabscale*rinv12; |
396 | |
397 | /* Update potential sums from outer loop */ |
398 | velecsum += velec; |
399 | |
400 | fscal = felec; |
401 | |
402 | /* Calculate temporary vectorial force */ |
403 | tx = fscal*dx12; |
404 | ty = fscal*dy12; |
405 | tz = fscal*dz12; |
406 | |
407 | /* Update vectorial force */ |
408 | fix1 += tx; |
409 | fiy1 += ty; |
410 | fiz1 += tz; |
411 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
412 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
413 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
414 | |
415 | /************************** |
416 | * CALCULATE INTERACTIONS * |
417 | **************************/ |
418 | |
419 | r13 = rsq13*rinv13; |
420 | |
421 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
422 | rt = r13*vftabscale; |
423 | vfitab = rt; |
424 | vfeps = rt-vfitab; |
425 | vfitab = 3*4*vfitab; |
426 | |
427 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
428 | Y = vftab[vfitab]; |
429 | F = vftab[vfitab+1]; |
430 | Geps = vfeps*vftab[vfitab+2]; |
431 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
432 | Fp = F+Geps+Heps2; |
433 | VV = Y+vfeps*Fp; |
434 | velec = qq13*VV; |
435 | FF = Fp+Geps+2.0*Heps2; |
436 | felec = -qq13*FF*vftabscale*rinv13; |
437 | |
438 | /* Update potential sums from outer loop */ |
439 | velecsum += velec; |
440 | |
441 | fscal = felec; |
442 | |
443 | /* Calculate temporary vectorial force */ |
444 | tx = fscal*dx13; |
445 | ty = fscal*dy13; |
446 | tz = fscal*dz13; |
447 | |
448 | /* Update vectorial force */ |
449 | fix1 += tx; |
450 | fiy1 += ty; |
451 | fiz1 += tz; |
452 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
453 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
454 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
455 | |
456 | /************************** |
457 | * CALCULATE INTERACTIONS * |
458 | **************************/ |
459 | |
460 | r21 = rsq21*rinv21; |
461 | |
462 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
463 | rt = r21*vftabscale; |
464 | vfitab = rt; |
465 | vfeps = rt-vfitab; |
466 | vfitab = 3*4*vfitab; |
467 | |
468 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
469 | Y = vftab[vfitab]; |
470 | F = vftab[vfitab+1]; |
471 | Geps = vfeps*vftab[vfitab+2]; |
472 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
473 | Fp = F+Geps+Heps2; |
474 | VV = Y+vfeps*Fp; |
475 | velec = qq21*VV; |
476 | FF = Fp+Geps+2.0*Heps2; |
477 | felec = -qq21*FF*vftabscale*rinv21; |
478 | |
479 | /* Update potential sums from outer loop */ |
480 | velecsum += velec; |
481 | |
482 | fscal = felec; |
483 | |
484 | /* Calculate temporary vectorial force */ |
485 | tx = fscal*dx21; |
486 | ty = fscal*dy21; |
487 | tz = fscal*dz21; |
488 | |
489 | /* Update vectorial force */ |
490 | fix2 += tx; |
491 | fiy2 += ty; |
492 | fiz2 += tz; |
493 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
494 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
495 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
496 | |
497 | /************************** |
498 | * CALCULATE INTERACTIONS * |
499 | **************************/ |
500 | |
501 | r22 = rsq22*rinv22; |
502 | |
503 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
504 | rt = r22*vftabscale; |
505 | vfitab = rt; |
506 | vfeps = rt-vfitab; |
507 | vfitab = 3*4*vfitab; |
508 | |
509 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
510 | Y = vftab[vfitab]; |
511 | F = vftab[vfitab+1]; |
512 | Geps = vfeps*vftab[vfitab+2]; |
513 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
514 | Fp = F+Geps+Heps2; |
515 | VV = Y+vfeps*Fp; |
516 | velec = qq22*VV; |
517 | FF = Fp+Geps+2.0*Heps2; |
518 | felec = -qq22*FF*vftabscale*rinv22; |
519 | |
520 | /* Update potential sums from outer loop */ |
521 | velecsum += velec; |
522 | |
523 | fscal = felec; |
524 | |
525 | /* Calculate temporary vectorial force */ |
526 | tx = fscal*dx22; |
527 | ty = fscal*dy22; |
528 | tz = fscal*dz22; |
529 | |
530 | /* Update vectorial force */ |
531 | fix2 += tx; |
532 | fiy2 += ty; |
533 | fiz2 += tz; |
534 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
535 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
536 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
537 | |
538 | /************************** |
539 | * CALCULATE INTERACTIONS * |
540 | **************************/ |
541 | |
542 | r23 = rsq23*rinv23; |
543 | |
544 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
545 | rt = r23*vftabscale; |
546 | vfitab = rt; |
547 | vfeps = rt-vfitab; |
548 | vfitab = 3*4*vfitab; |
549 | |
550 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
551 | Y = vftab[vfitab]; |
552 | F = vftab[vfitab+1]; |
553 | Geps = vfeps*vftab[vfitab+2]; |
554 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
555 | Fp = F+Geps+Heps2; |
556 | VV = Y+vfeps*Fp; |
557 | velec = qq23*VV; |
558 | FF = Fp+Geps+2.0*Heps2; |
559 | felec = -qq23*FF*vftabscale*rinv23; |
560 | |
561 | /* Update potential sums from outer loop */ |
562 | velecsum += velec; |
563 | |
564 | fscal = felec; |
565 | |
566 | /* Calculate temporary vectorial force */ |
567 | tx = fscal*dx23; |
568 | ty = fscal*dy23; |
569 | tz = fscal*dz23; |
570 | |
571 | /* Update vectorial force */ |
572 | fix2 += tx; |
573 | fiy2 += ty; |
574 | fiz2 += tz; |
575 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
576 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
577 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
578 | |
579 | /************************** |
580 | * CALCULATE INTERACTIONS * |
581 | **************************/ |
582 | |
583 | r31 = rsq31*rinv31; |
584 | |
585 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
586 | rt = r31*vftabscale; |
587 | vfitab = rt; |
588 | vfeps = rt-vfitab; |
589 | vfitab = 3*4*vfitab; |
590 | |
591 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
592 | Y = vftab[vfitab]; |
593 | F = vftab[vfitab+1]; |
594 | Geps = vfeps*vftab[vfitab+2]; |
595 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
596 | Fp = F+Geps+Heps2; |
597 | VV = Y+vfeps*Fp; |
598 | velec = qq31*VV; |
599 | FF = Fp+Geps+2.0*Heps2; |
600 | felec = -qq31*FF*vftabscale*rinv31; |
601 | |
602 | /* Update potential sums from outer loop */ |
603 | velecsum += velec; |
604 | |
605 | fscal = felec; |
606 | |
607 | /* Calculate temporary vectorial force */ |
608 | tx = fscal*dx31; |
609 | ty = fscal*dy31; |
610 | tz = fscal*dz31; |
611 | |
612 | /* Update vectorial force */ |
613 | fix3 += tx; |
614 | fiy3 += ty; |
615 | fiz3 += tz; |
616 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
617 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
618 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
619 | |
620 | /************************** |
621 | * CALCULATE INTERACTIONS * |
622 | **************************/ |
623 | |
624 | r32 = rsq32*rinv32; |
625 | |
626 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
627 | rt = r32*vftabscale; |
628 | vfitab = rt; |
629 | vfeps = rt-vfitab; |
630 | vfitab = 3*4*vfitab; |
631 | |
632 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
633 | Y = vftab[vfitab]; |
634 | F = vftab[vfitab+1]; |
635 | Geps = vfeps*vftab[vfitab+2]; |
636 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
637 | Fp = F+Geps+Heps2; |
638 | VV = Y+vfeps*Fp; |
639 | velec = qq32*VV; |
640 | FF = Fp+Geps+2.0*Heps2; |
641 | felec = -qq32*FF*vftabscale*rinv32; |
642 | |
643 | /* Update potential sums from outer loop */ |
644 | velecsum += velec; |
645 | |
646 | fscal = felec; |
647 | |
648 | /* Calculate temporary vectorial force */ |
649 | tx = fscal*dx32; |
650 | ty = fscal*dy32; |
651 | tz = fscal*dz32; |
652 | |
653 | /* Update vectorial force */ |
654 | fix3 += tx; |
655 | fiy3 += ty; |
656 | fiz3 += tz; |
657 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
658 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
659 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
660 | |
661 | /************************** |
662 | * CALCULATE INTERACTIONS * |
663 | **************************/ |
664 | |
665 | r33 = rsq33*rinv33; |
666 | |
667 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
668 | rt = r33*vftabscale; |
669 | vfitab = rt; |
670 | vfeps = rt-vfitab; |
671 | vfitab = 3*4*vfitab; |
672 | |
673 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
674 | Y = vftab[vfitab]; |
675 | F = vftab[vfitab+1]; |
676 | Geps = vfeps*vftab[vfitab+2]; |
677 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
678 | Fp = F+Geps+Heps2; |
679 | VV = Y+vfeps*Fp; |
680 | velec = qq33*VV; |
681 | FF = Fp+Geps+2.0*Heps2; |
682 | felec = -qq33*FF*vftabscale*rinv33; |
683 | |
684 | /* Update potential sums from outer loop */ |
685 | velecsum += velec; |
686 | |
687 | fscal = felec; |
688 | |
689 | /* Calculate temporary vectorial force */ |
690 | tx = fscal*dx33; |
691 | ty = fscal*dy33; |
692 | tz = fscal*dz33; |
693 | |
694 | /* Update vectorial force */ |
695 | fix3 += tx; |
696 | fiy3 += ty; |
697 | fiz3 += tz; |
698 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
699 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
700 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
701 | |
702 | /* Inner loop uses 424 flops */ |
703 | } |
704 | /* End of innermost loop */ |
705 | |
706 | tx = ty = tz = 0; |
707 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
708 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
709 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
710 | tx += fix0; |
711 | ty += fiy0; |
712 | tz += fiz0; |
713 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
714 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
715 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
716 | tx += fix1; |
717 | ty += fiy1; |
718 | tz += fiz1; |
719 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
720 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
721 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
722 | tx += fix2; |
723 | ty += fiy2; |
724 | tz += fiz2; |
725 | f[i_coord_offset+DIM3*3+XX0] += fix3; |
726 | f[i_coord_offset+DIM3*3+YY1] += fiy3; |
727 | f[i_coord_offset+DIM3*3+ZZ2] += fiz3; |
728 | tx += fix3; |
729 | ty += fiy3; |
730 | tz += fiz3; |
731 | fshift[i_shift_offset+XX0] += tx; |
732 | fshift[i_shift_offset+YY1] += ty; |
733 | fshift[i_shift_offset+ZZ2] += tz; |
734 | |
735 | ggid = gid[iidx]; |
736 | /* Update potential energies */ |
737 | kernel_data->energygrp_elec[ggid] += velecsum; |
738 | kernel_data->energygrp_vdw[ggid] += vvdwsum; |
739 | |
740 | /* Increment number of inner iterations */ |
741 | inneriter += j_index_end - j_index_start; |
742 | |
743 | /* Outer loop uses 41 flops */ |
744 | } |
745 | |
746 | /* Increment number of outer iterations */ |
747 | outeriter += nri; |
748 | |
749 | /* Update outer/inner flops */ |
750 | |
751 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*424)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4W4_VF] += outeriter*41 + inneriter*424; |
752 | } |
753 | /* |
754 | * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_F_c |
755 | * Electrostatics interaction: CubicSplineTable |
756 | * VdW interaction: CubicSplineTable |
757 | * Geometry: Water4-Water4 |
758 | * Calculate force/pot: Force |
759 | */ |
760 | void |
761 | nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_F_c |
762 | (t_nblist * gmx_restrict__restrict nlist, |
763 | rvec * gmx_restrict__restrict xx, |
764 | rvec * gmx_restrict__restrict ff, |
765 | t_forcerec * gmx_restrict__restrict fr, |
766 | t_mdatoms * gmx_restrict__restrict mdatoms, |
767 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
768 | t_nrnb * gmx_restrict__restrict nrnb) |
769 | { |
770 | int i_shift_offset,i_coord_offset,j_coord_offset; |
771 | int j_index_start,j_index_end; |
772 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
773 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
774 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
775 | real *shiftvec,*fshift,*x,*f; |
776 | int vdwioffset0; |
777 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
778 | int vdwioffset1; |
779 | real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
780 | int vdwioffset2; |
781 | real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
782 | int vdwioffset3; |
783 | real ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
784 | int vdwjidx0; |
785 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
786 | int vdwjidx1; |
787 | real jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
788 | int vdwjidx2; |
789 | real jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
790 | int vdwjidx3; |
791 | real jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3; |
792 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
793 | real dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11; |
794 | real dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12; |
795 | real dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13; |
796 | real dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21; |
797 | real dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22; |
798 | real dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23; |
799 | real dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31; |
800 | real dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32; |
801 | real dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33; |
802 | real velec,felec,velecsum,facel,crf,krf,krf2; |
803 | real *charge; |
804 | int nvdwtype; |
805 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
806 | int *vdwtype; |
807 | real *vdwparam; |
808 | int vfitab; |
809 | real rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF; |
810 | real *vftab; |
811 | |
812 | x = xx[0]; |
813 | f = ff[0]; |
814 | |
815 | nri = nlist->nri; |
816 | iinr = nlist->iinr; |
817 | jindex = nlist->jindex; |
818 | jjnr = nlist->jjnr; |
819 | shiftidx = nlist->shift; |
820 | gid = nlist->gid; |
Value stored to 'gid' is never read | |
821 | shiftvec = fr->shift_vec[0]; |
822 | fshift = fr->fshift[0]; |
823 | facel = fr->epsfac; |
824 | charge = mdatoms->chargeA; |
825 | nvdwtype = fr->ntype; |
826 | vdwparam = fr->nbfp; |
827 | vdwtype = mdatoms->typeA; |
828 | |
829 | vftab = kernel_data->table_elec_vdw->data; |
830 | vftabscale = kernel_data->table_elec_vdw->scale; |
831 | |
832 | /* Setup water-specific parameters */ |
833 | inr = nlist->iinr[0]; |
834 | iq1 = facel*charge[inr+1]; |
835 | iq2 = facel*charge[inr+2]; |
836 | iq3 = facel*charge[inr+3]; |
837 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
838 | |
839 | jq1 = charge[inr+1]; |
840 | jq2 = charge[inr+2]; |
841 | jq3 = charge[inr+3]; |
842 | vdwjidx0 = 2*vdwtype[inr+0]; |
843 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
844 | c12_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
845 | qq11 = iq1*jq1; |
846 | qq12 = iq1*jq2; |
847 | qq13 = iq1*jq3; |
848 | qq21 = iq2*jq1; |
849 | qq22 = iq2*jq2; |
850 | qq23 = iq2*jq3; |
851 | qq31 = iq3*jq1; |
852 | qq32 = iq3*jq2; |
853 | qq33 = iq3*jq3; |
854 | |
855 | outeriter = 0; |
856 | inneriter = 0; |
857 | |
858 | /* Start outer loop over neighborlists */ |
859 | for(iidx=0; iidx<nri; iidx++) |
860 | { |
861 | /* Load shift vector for this list */ |
862 | i_shift_offset = DIM3*shiftidx[iidx]; |
863 | shX = shiftvec[i_shift_offset+XX0]; |
864 | shY = shiftvec[i_shift_offset+YY1]; |
865 | shZ = shiftvec[i_shift_offset+ZZ2]; |
866 | |
867 | /* Load limits for loop over neighbors */ |
868 | j_index_start = jindex[iidx]; |
869 | j_index_end = jindex[iidx+1]; |
870 | |
871 | /* Get outer coordinate index */ |
872 | inr = iinr[iidx]; |
873 | i_coord_offset = DIM3*inr; |
874 | |
875 | /* Load i particle coords and add shift vector */ |
876 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
877 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
878 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
879 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
880 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
881 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
882 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
883 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
884 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
885 | ix3 = shX + x[i_coord_offset+DIM3*3+XX0]; |
886 | iy3 = shY + x[i_coord_offset+DIM3*3+YY1]; |
887 | iz3 = shZ + x[i_coord_offset+DIM3*3+ZZ2]; |
888 | |
889 | fix0 = 0.0; |
890 | fiy0 = 0.0; |
891 | fiz0 = 0.0; |
892 | fix1 = 0.0; |
893 | fiy1 = 0.0; |
894 | fiz1 = 0.0; |
895 | fix2 = 0.0; |
896 | fiy2 = 0.0; |
897 | fiz2 = 0.0; |
898 | fix3 = 0.0; |
899 | fiy3 = 0.0; |
900 | fiz3 = 0.0; |
901 | |
902 | /* Start inner kernel loop */ |
903 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
904 | { |
905 | /* Get j neighbor index, and coordinate index */ |
906 | jnr = jjnr[jidx]; |
907 | j_coord_offset = DIM3*jnr; |
908 | |
909 | /* load j atom coordinates */ |
910 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
911 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
912 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
913 | jx1 = x[j_coord_offset+DIM3*1+XX0]; |
914 | jy1 = x[j_coord_offset+DIM3*1+YY1]; |
915 | jz1 = x[j_coord_offset+DIM3*1+ZZ2]; |
916 | jx2 = x[j_coord_offset+DIM3*2+XX0]; |
917 | jy2 = x[j_coord_offset+DIM3*2+YY1]; |
918 | jz2 = x[j_coord_offset+DIM3*2+ZZ2]; |
919 | jx3 = x[j_coord_offset+DIM3*3+XX0]; |
920 | jy3 = x[j_coord_offset+DIM3*3+YY1]; |
921 | jz3 = x[j_coord_offset+DIM3*3+ZZ2]; |
922 | |
923 | /* Calculate displacement vector */ |
924 | dx00 = ix0 - jx0; |
925 | dy00 = iy0 - jy0; |
926 | dz00 = iz0 - jz0; |
927 | dx11 = ix1 - jx1; |
928 | dy11 = iy1 - jy1; |
929 | dz11 = iz1 - jz1; |
930 | dx12 = ix1 - jx2; |
931 | dy12 = iy1 - jy2; |
932 | dz12 = iz1 - jz2; |
933 | dx13 = ix1 - jx3; |
934 | dy13 = iy1 - jy3; |
935 | dz13 = iz1 - jz3; |
936 | dx21 = ix2 - jx1; |
937 | dy21 = iy2 - jy1; |
938 | dz21 = iz2 - jz1; |
939 | dx22 = ix2 - jx2; |
940 | dy22 = iy2 - jy2; |
941 | dz22 = iz2 - jz2; |
942 | dx23 = ix2 - jx3; |
943 | dy23 = iy2 - jy3; |
944 | dz23 = iz2 - jz3; |
945 | dx31 = ix3 - jx1; |
946 | dy31 = iy3 - jy1; |
947 | dz31 = iz3 - jz1; |
948 | dx32 = ix3 - jx2; |
949 | dy32 = iy3 - jy2; |
950 | dz32 = iz3 - jz2; |
951 | dx33 = ix3 - jx3; |
952 | dy33 = iy3 - jy3; |
953 | dz33 = iz3 - jz3; |
954 | |
955 | /* Calculate squared distance and things based on it */ |
956 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
957 | rsq11 = dx11*dx11+dy11*dy11+dz11*dz11; |
958 | rsq12 = dx12*dx12+dy12*dy12+dz12*dz12; |
959 | rsq13 = dx13*dx13+dy13*dy13+dz13*dz13; |
960 | rsq21 = dx21*dx21+dy21*dy21+dz21*dz21; |
961 | rsq22 = dx22*dx22+dy22*dy22+dz22*dz22; |
962 | rsq23 = dx23*dx23+dy23*dy23+dz23*dz23; |
963 | rsq31 = dx31*dx31+dy31*dy31+dz31*dz31; |
964 | rsq32 = dx32*dx32+dy32*dy32+dz32*dz32; |
965 | rsq33 = dx33*dx33+dy33*dy33+dz33*dz33; |
966 | |
967 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
968 | rinv11 = gmx_invsqrt(rsq11)gmx_software_invsqrt(rsq11); |
969 | rinv12 = gmx_invsqrt(rsq12)gmx_software_invsqrt(rsq12); |
970 | rinv13 = gmx_invsqrt(rsq13)gmx_software_invsqrt(rsq13); |
971 | rinv21 = gmx_invsqrt(rsq21)gmx_software_invsqrt(rsq21); |
972 | rinv22 = gmx_invsqrt(rsq22)gmx_software_invsqrt(rsq22); |
973 | rinv23 = gmx_invsqrt(rsq23)gmx_software_invsqrt(rsq23); |
974 | rinv31 = gmx_invsqrt(rsq31)gmx_software_invsqrt(rsq31); |
975 | rinv32 = gmx_invsqrt(rsq32)gmx_software_invsqrt(rsq32); |
976 | rinv33 = gmx_invsqrt(rsq33)gmx_software_invsqrt(rsq33); |
977 | |
978 | /************************** |
979 | * CALCULATE INTERACTIONS * |
980 | **************************/ |
981 | |
982 | r00 = rsq00*rinv00; |
983 | |
984 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
985 | rt = r00*vftabscale; |
986 | vfitab = rt; |
987 | vfeps = rt-vfitab; |
988 | vfitab = 3*4*vfitab; |
989 | |
990 | /* CUBIC SPLINE TABLE DISPERSION */ |
991 | vfitab += 4; |
992 | F = vftab[vfitab+1]; |
993 | Geps = vfeps*vftab[vfitab+2]; |
994 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
995 | Fp = F+Geps+Heps2; |
996 | FF = Fp+Geps+2.0*Heps2; |
997 | fvdw6 = c6_00*FF; |
998 | |
999 | /* CUBIC SPLINE TABLE REPULSION */ |
1000 | F = vftab[vfitab+5]; |
1001 | Geps = vfeps*vftab[vfitab+6]; |
1002 | Heps2 = vfeps*vfeps*vftab[vfitab+7]; |
1003 | Fp = F+Geps+Heps2; |
1004 | FF = Fp+Geps+2.0*Heps2; |
1005 | fvdw12 = c12_00*FF; |
1006 | fvdw = -(fvdw6+fvdw12)*vftabscale*rinv00; |
1007 | |
1008 | fscal = fvdw; |
1009 | |
1010 | /* Calculate temporary vectorial force */ |
1011 | tx = fscal*dx00; |
1012 | ty = fscal*dy00; |
1013 | tz = fscal*dz00; |
1014 | |
1015 | /* Update vectorial force */ |
1016 | fix0 += tx; |
1017 | fiy0 += ty; |
1018 | fiz0 += tz; |
1019 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
1020 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
1021 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
1022 | |
1023 | /************************** |
1024 | * CALCULATE INTERACTIONS * |
1025 | **************************/ |
1026 | |
1027 | r11 = rsq11*rinv11; |
1028 | |
1029 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1030 | rt = r11*vftabscale; |
1031 | vfitab = rt; |
1032 | vfeps = rt-vfitab; |
1033 | vfitab = 3*4*vfitab; |
1034 | |
1035 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1036 | F = vftab[vfitab+1]; |
1037 | Geps = vfeps*vftab[vfitab+2]; |
1038 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
1039 | Fp = F+Geps+Heps2; |
1040 | FF = Fp+Geps+2.0*Heps2; |
1041 | felec = -qq11*FF*vftabscale*rinv11; |
1042 | |
1043 | fscal = felec; |
1044 | |
1045 | /* Calculate temporary vectorial force */ |
1046 | tx = fscal*dx11; |
1047 | ty = fscal*dy11; |
1048 | tz = fscal*dz11; |
1049 | |
1050 | /* Update vectorial force */ |
1051 | fix1 += tx; |
1052 | fiy1 += ty; |
1053 | fiz1 += tz; |
1054 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
1055 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
1056 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
1057 | |
1058 | /************************** |
1059 | * CALCULATE INTERACTIONS * |
1060 | **************************/ |
1061 | |
1062 | r12 = rsq12*rinv12; |
1063 | |
1064 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1065 | rt = r12*vftabscale; |
1066 | vfitab = rt; |
1067 | vfeps = rt-vfitab; |
1068 | vfitab = 3*4*vfitab; |
1069 | |
1070 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1071 | F = vftab[vfitab+1]; |
1072 | Geps = vfeps*vftab[vfitab+2]; |
1073 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
1074 | Fp = F+Geps+Heps2; |
1075 | FF = Fp+Geps+2.0*Heps2; |
1076 | felec = -qq12*FF*vftabscale*rinv12; |
1077 | |
1078 | fscal = felec; |
1079 | |
1080 | /* Calculate temporary vectorial force */ |
1081 | tx = fscal*dx12; |
1082 | ty = fscal*dy12; |
1083 | tz = fscal*dz12; |
1084 | |
1085 | /* Update vectorial force */ |
1086 | fix1 += tx; |
1087 | fiy1 += ty; |
1088 | fiz1 += tz; |
1089 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
1090 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
1091 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
1092 | |
1093 | /************************** |
1094 | * CALCULATE INTERACTIONS * |
1095 | **************************/ |
1096 | |
1097 | r13 = rsq13*rinv13; |
1098 | |
1099 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1100 | rt = r13*vftabscale; |
1101 | vfitab = rt; |
1102 | vfeps = rt-vfitab; |
1103 | vfitab = 3*4*vfitab; |
1104 | |
1105 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1106 | F = vftab[vfitab+1]; |
1107 | Geps = vfeps*vftab[vfitab+2]; |
1108 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
1109 | Fp = F+Geps+Heps2; |
1110 | FF = Fp+Geps+2.0*Heps2; |
1111 | felec = -qq13*FF*vftabscale*rinv13; |
1112 | |
1113 | fscal = felec; |
1114 | |
1115 | /* Calculate temporary vectorial force */ |
1116 | tx = fscal*dx13; |
1117 | ty = fscal*dy13; |
1118 | tz = fscal*dz13; |
1119 | |
1120 | /* Update vectorial force */ |
1121 | fix1 += tx; |
1122 | fiy1 += ty; |
1123 | fiz1 += tz; |
1124 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
1125 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
1126 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
1127 | |
1128 | /************************** |
1129 | * CALCULATE INTERACTIONS * |
1130 | **************************/ |
1131 | |
1132 | r21 = rsq21*rinv21; |
1133 | |
1134 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1135 | rt = r21*vftabscale; |
1136 | vfitab = rt; |
1137 | vfeps = rt-vfitab; |
1138 | vfitab = 3*4*vfitab; |
1139 | |
1140 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1141 | F = vftab[vfitab+1]; |
1142 | Geps = vfeps*vftab[vfitab+2]; |
1143 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
1144 | Fp = F+Geps+Heps2; |
1145 | FF = Fp+Geps+2.0*Heps2; |
1146 | felec = -qq21*FF*vftabscale*rinv21; |
1147 | |
1148 | fscal = felec; |
1149 | |
1150 | /* Calculate temporary vectorial force */ |
1151 | tx = fscal*dx21; |
1152 | ty = fscal*dy21; |
1153 | tz = fscal*dz21; |
1154 | |
1155 | /* Update vectorial force */ |
1156 | fix2 += tx; |
1157 | fiy2 += ty; |
1158 | fiz2 += tz; |
1159 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
1160 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
1161 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
1162 | |
1163 | /************************** |
1164 | * CALCULATE INTERACTIONS * |
1165 | **************************/ |
1166 | |
1167 | r22 = rsq22*rinv22; |
1168 | |
1169 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1170 | rt = r22*vftabscale; |
1171 | vfitab = rt; |
1172 | vfeps = rt-vfitab; |
1173 | vfitab = 3*4*vfitab; |
1174 | |
1175 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1176 | F = vftab[vfitab+1]; |
1177 | Geps = vfeps*vftab[vfitab+2]; |
1178 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
1179 | Fp = F+Geps+Heps2; |
1180 | FF = Fp+Geps+2.0*Heps2; |
1181 | felec = -qq22*FF*vftabscale*rinv22; |
1182 | |
1183 | fscal = felec; |
1184 | |
1185 | /* Calculate temporary vectorial force */ |
1186 | tx = fscal*dx22; |
1187 | ty = fscal*dy22; |
1188 | tz = fscal*dz22; |
1189 | |
1190 | /* Update vectorial force */ |
1191 | fix2 += tx; |
1192 | fiy2 += ty; |
1193 | fiz2 += tz; |
1194 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
1195 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
1196 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
1197 | |
1198 | /************************** |
1199 | * CALCULATE INTERACTIONS * |
1200 | **************************/ |
1201 | |
1202 | r23 = rsq23*rinv23; |
1203 | |
1204 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1205 | rt = r23*vftabscale; |
1206 | vfitab = rt; |
1207 | vfeps = rt-vfitab; |
1208 | vfitab = 3*4*vfitab; |
1209 | |
1210 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1211 | F = vftab[vfitab+1]; |
1212 | Geps = vfeps*vftab[vfitab+2]; |
1213 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
1214 | Fp = F+Geps+Heps2; |
1215 | FF = Fp+Geps+2.0*Heps2; |
1216 | felec = -qq23*FF*vftabscale*rinv23; |
1217 | |
1218 | fscal = felec; |
1219 | |
1220 | /* Calculate temporary vectorial force */ |
1221 | tx = fscal*dx23; |
1222 | ty = fscal*dy23; |
1223 | tz = fscal*dz23; |
1224 | |
1225 | /* Update vectorial force */ |
1226 | fix2 += tx; |
1227 | fiy2 += ty; |
1228 | fiz2 += tz; |
1229 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
1230 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
1231 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
1232 | |
1233 | /************************** |
1234 | * CALCULATE INTERACTIONS * |
1235 | **************************/ |
1236 | |
1237 | r31 = rsq31*rinv31; |
1238 | |
1239 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1240 | rt = r31*vftabscale; |
1241 | vfitab = rt; |
1242 | vfeps = rt-vfitab; |
1243 | vfitab = 3*4*vfitab; |
1244 | |
1245 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1246 | F = vftab[vfitab+1]; |
1247 | Geps = vfeps*vftab[vfitab+2]; |
1248 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
1249 | Fp = F+Geps+Heps2; |
1250 | FF = Fp+Geps+2.0*Heps2; |
1251 | felec = -qq31*FF*vftabscale*rinv31; |
1252 | |
1253 | fscal = felec; |
1254 | |
1255 | /* Calculate temporary vectorial force */ |
1256 | tx = fscal*dx31; |
1257 | ty = fscal*dy31; |
1258 | tz = fscal*dz31; |
1259 | |
1260 | /* Update vectorial force */ |
1261 | fix3 += tx; |
1262 | fiy3 += ty; |
1263 | fiz3 += tz; |
1264 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
1265 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
1266 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
1267 | |
1268 | /************************** |
1269 | * CALCULATE INTERACTIONS * |
1270 | **************************/ |
1271 | |
1272 | r32 = rsq32*rinv32; |
1273 | |
1274 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1275 | rt = r32*vftabscale; |
1276 | vfitab = rt; |
1277 | vfeps = rt-vfitab; |
1278 | vfitab = 3*4*vfitab; |
1279 | |
1280 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1281 | F = vftab[vfitab+1]; |
1282 | Geps = vfeps*vftab[vfitab+2]; |
1283 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
1284 | Fp = F+Geps+Heps2; |
1285 | FF = Fp+Geps+2.0*Heps2; |
1286 | felec = -qq32*FF*vftabscale*rinv32; |
1287 | |
1288 | fscal = felec; |
1289 | |
1290 | /* Calculate temporary vectorial force */ |
1291 | tx = fscal*dx32; |
1292 | ty = fscal*dy32; |
1293 | tz = fscal*dz32; |
1294 | |
1295 | /* Update vectorial force */ |
1296 | fix3 += tx; |
1297 | fiy3 += ty; |
1298 | fiz3 += tz; |
1299 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
1300 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
1301 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
1302 | |
1303 | /************************** |
1304 | * CALCULATE INTERACTIONS * |
1305 | **************************/ |
1306 | |
1307 | r33 = rsq33*rinv33; |
1308 | |
1309 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1310 | rt = r33*vftabscale; |
1311 | vfitab = rt; |
1312 | vfeps = rt-vfitab; |
1313 | vfitab = 3*4*vfitab; |
1314 | |
1315 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1316 | F = vftab[vfitab+1]; |
1317 | Geps = vfeps*vftab[vfitab+2]; |
1318 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
1319 | Fp = F+Geps+Heps2; |
1320 | FF = Fp+Geps+2.0*Heps2; |
1321 | felec = -qq33*FF*vftabscale*rinv33; |
1322 | |
1323 | fscal = felec; |
1324 | |
1325 | /* Calculate temporary vectorial force */ |
1326 | tx = fscal*dx33; |
1327 | ty = fscal*dy33; |
1328 | tz = fscal*dz33; |
1329 | |
1330 | /* Update vectorial force */ |
1331 | fix3 += tx; |
1332 | fiy3 += ty; |
1333 | fiz3 += tz; |
1334 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
1335 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
1336 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
1337 | |
1338 | /* Inner loop uses 380 flops */ |
1339 | } |
1340 | /* End of innermost loop */ |
1341 | |
1342 | tx = ty = tz = 0; |
1343 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
1344 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
1345 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
1346 | tx += fix0; |
1347 | ty += fiy0; |
1348 | tz += fiz0; |
1349 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
1350 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
1351 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
1352 | tx += fix1; |
1353 | ty += fiy1; |
1354 | tz += fiz1; |
1355 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
1356 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
1357 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
1358 | tx += fix2; |
1359 | ty += fiy2; |
1360 | tz += fiz2; |
1361 | f[i_coord_offset+DIM3*3+XX0] += fix3; |
1362 | f[i_coord_offset+DIM3*3+YY1] += fiy3; |
1363 | f[i_coord_offset+DIM3*3+ZZ2] += fiz3; |
1364 | tx += fix3; |
1365 | ty += fiy3; |
1366 | tz += fiz3; |
1367 | fshift[i_shift_offset+XX0] += tx; |
1368 | fshift[i_shift_offset+YY1] += ty; |
1369 | fshift[i_shift_offset+ZZ2] += tz; |
1370 | |
1371 | /* Increment number of inner iterations */ |
1372 | inneriter += j_index_end - j_index_start; |
1373 | |
1374 | /* Outer loop uses 39 flops */ |
1375 | } |
1376 | |
1377 | /* Increment number of outer iterations */ |
1378 | outeriter += nri; |
1379 | |
1380 | /* Update outer/inner flops */ |
1381 | |
1382 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*380)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4W4_F] += outeriter*39 + inneriter *380; |
1383 | } |