File: | gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCoul_VdwBham_GeomW4W4_c.c |
Location: | line 665, 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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22 | * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. |
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 |
27 | * consider code for inclusion in the official distribution, but |
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_ElecCoul_VdwBham_GeomW4W4_VF_c |
51 | * Electrostatics interaction: Coulomb |
52 | * VdW interaction: Buckingham |
53 | * Geometry: Water4-Water4 |
54 | * Calculate force/pot: PotentialAndForce |
55 | */ |
56 | void |
57 | nb_kernel_ElecCoul_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 | |
105 | x = xx[0]; |
106 | f = ff[0]; |
107 | |
108 | nri = nlist->nri; |
109 | iinr = nlist->iinr; |
110 | jindex = nlist->jindex; |
111 | jjnr = nlist->jjnr; |
112 | shiftidx = nlist->shift; |
113 | gid = nlist->gid; |
114 | shiftvec = fr->shift_vec[0]; |
115 | fshift = fr->fshift[0]; |
116 | facel = fr->epsfac; |
117 | charge = mdatoms->chargeA; |
118 | nvdwtype = fr->ntype; |
119 | vdwparam = fr->nbfp; |
120 | vdwtype = mdatoms->typeA; |
121 | |
122 | /* Setup water-specific parameters */ |
123 | inr = nlist->iinr[0]; |
124 | iq1 = facel*charge[inr+1]; |
125 | iq2 = facel*charge[inr+2]; |
126 | iq3 = facel*charge[inr+3]; |
127 | vdwioffset0 = 3*nvdwtype*vdwtype[inr+0]; |
128 | |
129 | jq1 = charge[inr+1]; |
130 | jq2 = charge[inr+2]; |
131 | jq3 = charge[inr+3]; |
132 | vdwjidx0 = 3*vdwtype[inr+0]; |
133 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
134 | cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
135 | cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2]; |
136 | qq11 = iq1*jq1; |
137 | qq12 = iq1*jq2; |
138 | qq13 = iq1*jq3; |
139 | qq21 = iq2*jq1; |
140 | qq22 = iq2*jq2; |
141 | qq23 = iq2*jq3; |
142 | qq31 = iq3*jq1; |
143 | qq32 = iq3*jq2; |
144 | qq33 = iq3*jq3; |
145 | |
146 | outeriter = 0; |
147 | inneriter = 0; |
148 | |
149 | /* Start outer loop over neighborlists */ |
150 | for(iidx=0; iidx<nri; iidx++) |
151 | { |
152 | /* Load shift vector for this list */ |
153 | i_shift_offset = DIM3*shiftidx[iidx]; |
154 | shX = shiftvec[i_shift_offset+XX0]; |
155 | shY = shiftvec[i_shift_offset+YY1]; |
156 | shZ = shiftvec[i_shift_offset+ZZ2]; |
157 | |
158 | /* Load limits for loop over neighbors */ |
159 | j_index_start = jindex[iidx]; |
160 | j_index_end = jindex[iidx+1]; |
161 | |
162 | /* Get outer coordinate index */ |
163 | inr = iinr[iidx]; |
164 | i_coord_offset = DIM3*inr; |
165 | |
166 | /* Load i particle coords and add shift vector */ |
167 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
168 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
169 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
170 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
171 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
172 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
173 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
174 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
175 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
176 | ix3 = shX + x[i_coord_offset+DIM3*3+XX0]; |
177 | iy3 = shY + x[i_coord_offset+DIM3*3+YY1]; |
178 | iz3 = shZ + x[i_coord_offset+DIM3*3+ZZ2]; |
179 | |
180 | fix0 = 0.0; |
181 | fiy0 = 0.0; |
182 | fiz0 = 0.0; |
183 | fix1 = 0.0; |
184 | fiy1 = 0.0; |
185 | fiz1 = 0.0; |
186 | fix2 = 0.0; |
187 | fiy2 = 0.0; |
188 | fiz2 = 0.0; |
189 | fix3 = 0.0; |
190 | fiy3 = 0.0; |
191 | fiz3 = 0.0; |
192 | |
193 | /* Reset potential sums */ |
194 | velecsum = 0.0; |
195 | vvdwsum = 0.0; |
196 | |
197 | /* Start inner kernel loop */ |
198 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
199 | { |
200 | /* Get j neighbor index, and coordinate index */ |
201 | jnr = jjnr[jidx]; |
202 | j_coord_offset = DIM3*jnr; |
203 | |
204 | /* load j atom coordinates */ |
205 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
206 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
207 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
208 | jx1 = x[j_coord_offset+DIM3*1+XX0]; |
209 | jy1 = x[j_coord_offset+DIM3*1+YY1]; |
210 | jz1 = x[j_coord_offset+DIM3*1+ZZ2]; |
211 | jx2 = x[j_coord_offset+DIM3*2+XX0]; |
212 | jy2 = x[j_coord_offset+DIM3*2+YY1]; |
213 | jz2 = x[j_coord_offset+DIM3*2+ZZ2]; |
214 | jx3 = x[j_coord_offset+DIM3*3+XX0]; |
215 | jy3 = x[j_coord_offset+DIM3*3+YY1]; |
216 | jz3 = x[j_coord_offset+DIM3*3+ZZ2]; |
217 | |
218 | /* Calculate displacement vector */ |
219 | dx00 = ix0 - jx0; |
220 | dy00 = iy0 - jy0; |
221 | dz00 = iz0 - jz0; |
222 | dx11 = ix1 - jx1; |
223 | dy11 = iy1 - jy1; |
224 | dz11 = iz1 - jz1; |
225 | dx12 = ix1 - jx2; |
226 | dy12 = iy1 - jy2; |
227 | dz12 = iz1 - jz2; |
228 | dx13 = ix1 - jx3; |
229 | dy13 = iy1 - jy3; |
230 | dz13 = iz1 - jz3; |
231 | dx21 = ix2 - jx1; |
232 | dy21 = iy2 - jy1; |
233 | dz21 = iz2 - jz1; |
234 | dx22 = ix2 - jx2; |
235 | dy22 = iy2 - jy2; |
236 | dz22 = iz2 - jz2; |
237 | dx23 = ix2 - jx3; |
238 | dy23 = iy2 - jy3; |
239 | dz23 = iz2 - jz3; |
240 | dx31 = ix3 - jx1; |
241 | dy31 = iy3 - jy1; |
242 | dz31 = iz3 - jz1; |
243 | dx32 = ix3 - jx2; |
244 | dy32 = iy3 - jy2; |
245 | dz32 = iz3 - jz2; |
246 | dx33 = ix3 - jx3; |
247 | dy33 = iy3 - jy3; |
248 | dz33 = iz3 - jz3; |
249 | |
250 | /* Calculate squared distance and things based on it */ |
251 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
252 | rsq11 = dx11*dx11+dy11*dy11+dz11*dz11; |
253 | rsq12 = dx12*dx12+dy12*dy12+dz12*dz12; |
254 | rsq13 = dx13*dx13+dy13*dy13+dz13*dz13; |
255 | rsq21 = dx21*dx21+dy21*dy21+dz21*dz21; |
256 | rsq22 = dx22*dx22+dy22*dy22+dz22*dz22; |
257 | rsq23 = dx23*dx23+dy23*dy23+dz23*dz23; |
258 | rsq31 = dx31*dx31+dy31*dy31+dz31*dz31; |
259 | rsq32 = dx32*dx32+dy32*dy32+dz32*dz32; |
260 | rsq33 = dx33*dx33+dy33*dy33+dz33*dz33; |
261 | |
262 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
263 | rinv11 = gmx_invsqrt(rsq11)gmx_software_invsqrt(rsq11); |
264 | rinv12 = gmx_invsqrt(rsq12)gmx_software_invsqrt(rsq12); |
265 | rinv13 = gmx_invsqrt(rsq13)gmx_software_invsqrt(rsq13); |
266 | rinv21 = gmx_invsqrt(rsq21)gmx_software_invsqrt(rsq21); |
267 | rinv22 = gmx_invsqrt(rsq22)gmx_software_invsqrt(rsq22); |
268 | rinv23 = gmx_invsqrt(rsq23)gmx_software_invsqrt(rsq23); |
269 | rinv31 = gmx_invsqrt(rsq31)gmx_software_invsqrt(rsq31); |
270 | rinv32 = gmx_invsqrt(rsq32)gmx_software_invsqrt(rsq32); |
271 | rinv33 = gmx_invsqrt(rsq33)gmx_software_invsqrt(rsq33); |
272 | |
273 | rinvsq00 = rinv00*rinv00; |
274 | rinvsq11 = rinv11*rinv11; |
275 | rinvsq12 = rinv12*rinv12; |
276 | rinvsq13 = rinv13*rinv13; |
277 | rinvsq21 = rinv21*rinv21; |
278 | rinvsq22 = rinv22*rinv22; |
279 | rinvsq23 = rinv23*rinv23; |
280 | rinvsq31 = rinv31*rinv31; |
281 | rinvsq32 = rinv32*rinv32; |
282 | rinvsq33 = rinv33*rinv33; |
283 | |
284 | /************************** |
285 | * CALCULATE INTERACTIONS * |
286 | **************************/ |
287 | |
288 | r00 = rsq00*rinv00; |
289 | |
290 | /* BUCKINGHAM DISPERSION/REPULSION */ |
291 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
292 | vvdw6 = c6_00*rinvsix; |
293 | br = cexp2_00*r00; |
294 | vvdwexp = cexp1_00*exp(-br); |
295 | vvdw = vvdwexp - vvdw6*(1.0/6.0); |
296 | fvdw = (br*vvdwexp-vvdw6)*rinvsq00; |
297 | |
298 | /* Update potential sums from outer loop */ |
299 | vvdwsum += vvdw; |
300 | |
301 | fscal = fvdw; |
302 | |
303 | /* Calculate temporary vectorial force */ |
304 | tx = fscal*dx00; |
305 | ty = fscal*dy00; |
306 | tz = fscal*dz00; |
307 | |
308 | /* Update vectorial force */ |
309 | fix0 += tx; |
310 | fiy0 += ty; |
311 | fiz0 += tz; |
312 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
313 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
314 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
315 | |
316 | /************************** |
317 | * CALCULATE INTERACTIONS * |
318 | **************************/ |
319 | |
320 | /* COULOMB ELECTROSTATICS */ |
321 | velec = qq11*rinv11; |
322 | felec = velec*rinvsq11; |
323 | |
324 | /* Update potential sums from outer loop */ |
325 | velecsum += velec; |
326 | |
327 | fscal = felec; |
328 | |
329 | /* Calculate temporary vectorial force */ |
330 | tx = fscal*dx11; |
331 | ty = fscal*dy11; |
332 | tz = fscal*dz11; |
333 | |
334 | /* Update vectorial force */ |
335 | fix1 += tx; |
336 | fiy1 += ty; |
337 | fiz1 += tz; |
338 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
339 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
340 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
341 | |
342 | /************************** |
343 | * CALCULATE INTERACTIONS * |
344 | **************************/ |
345 | |
346 | /* COULOMB ELECTROSTATICS */ |
347 | velec = qq12*rinv12; |
348 | felec = velec*rinvsq12; |
349 | |
350 | /* Update potential sums from outer loop */ |
351 | velecsum += velec; |
352 | |
353 | fscal = felec; |
354 | |
355 | /* Calculate temporary vectorial force */ |
356 | tx = fscal*dx12; |
357 | ty = fscal*dy12; |
358 | tz = fscal*dz12; |
359 | |
360 | /* Update vectorial force */ |
361 | fix1 += tx; |
362 | fiy1 += ty; |
363 | fiz1 += tz; |
364 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
365 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
366 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
367 | |
368 | /************************** |
369 | * CALCULATE INTERACTIONS * |
370 | **************************/ |
371 | |
372 | /* COULOMB ELECTROSTATICS */ |
373 | velec = qq13*rinv13; |
374 | felec = velec*rinvsq13; |
375 | |
376 | /* Update potential sums from outer loop */ |
377 | velecsum += velec; |
378 | |
379 | fscal = felec; |
380 | |
381 | /* Calculate temporary vectorial force */ |
382 | tx = fscal*dx13; |
383 | ty = fscal*dy13; |
384 | tz = fscal*dz13; |
385 | |
386 | /* Update vectorial force */ |
387 | fix1 += tx; |
388 | fiy1 += ty; |
389 | fiz1 += tz; |
390 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
391 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
392 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
393 | |
394 | /************************** |
395 | * CALCULATE INTERACTIONS * |
396 | **************************/ |
397 | |
398 | /* COULOMB ELECTROSTATICS */ |
399 | velec = qq21*rinv21; |
400 | felec = velec*rinvsq21; |
401 | |
402 | /* Update potential sums from outer loop */ |
403 | velecsum += velec; |
404 | |
405 | fscal = felec; |
406 | |
407 | /* Calculate temporary vectorial force */ |
408 | tx = fscal*dx21; |
409 | ty = fscal*dy21; |
410 | tz = fscal*dz21; |
411 | |
412 | /* Update vectorial force */ |
413 | fix2 += tx; |
414 | fiy2 += ty; |
415 | fiz2 += tz; |
416 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
417 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
418 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
419 | |
420 | /************************** |
421 | * CALCULATE INTERACTIONS * |
422 | **************************/ |
423 | |
424 | /* COULOMB ELECTROSTATICS */ |
425 | velec = qq22*rinv22; |
426 | felec = velec*rinvsq22; |
427 | |
428 | /* Update potential sums from outer loop */ |
429 | velecsum += velec; |
430 | |
431 | fscal = felec; |
432 | |
433 | /* Calculate temporary vectorial force */ |
434 | tx = fscal*dx22; |
435 | ty = fscal*dy22; |
436 | tz = fscal*dz22; |
437 | |
438 | /* Update vectorial force */ |
439 | fix2 += tx; |
440 | fiy2 += ty; |
441 | fiz2 += tz; |
442 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
443 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
444 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
445 | |
446 | /************************** |
447 | * CALCULATE INTERACTIONS * |
448 | **************************/ |
449 | |
450 | /* COULOMB ELECTROSTATICS */ |
451 | velec = qq23*rinv23; |
452 | felec = velec*rinvsq23; |
453 | |
454 | /* Update potential sums from outer loop */ |
455 | velecsum += velec; |
456 | |
457 | fscal = felec; |
458 | |
459 | /* Calculate temporary vectorial force */ |
460 | tx = fscal*dx23; |
461 | ty = fscal*dy23; |
462 | tz = fscal*dz23; |
463 | |
464 | /* Update vectorial force */ |
465 | fix2 += tx; |
466 | fiy2 += ty; |
467 | fiz2 += tz; |
468 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
469 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
470 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
471 | |
472 | /************************** |
473 | * CALCULATE INTERACTIONS * |
474 | **************************/ |
475 | |
476 | /* COULOMB ELECTROSTATICS */ |
477 | velec = qq31*rinv31; |
478 | felec = velec*rinvsq31; |
479 | |
480 | /* Update potential sums from outer loop */ |
481 | velecsum += velec; |
482 | |
483 | fscal = felec; |
484 | |
485 | /* Calculate temporary vectorial force */ |
486 | tx = fscal*dx31; |
487 | ty = fscal*dy31; |
488 | tz = fscal*dz31; |
489 | |
490 | /* Update vectorial force */ |
491 | fix3 += tx; |
492 | fiy3 += ty; |
493 | fiz3 += tz; |
494 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
495 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
496 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
497 | |
498 | /************************** |
499 | * CALCULATE INTERACTIONS * |
500 | **************************/ |
501 | |
502 | /* COULOMB ELECTROSTATICS */ |
503 | velec = qq32*rinv32; |
504 | felec = velec*rinvsq32; |
505 | |
506 | /* Update potential sums from outer loop */ |
507 | velecsum += velec; |
508 | |
509 | fscal = felec; |
510 | |
511 | /* Calculate temporary vectorial force */ |
512 | tx = fscal*dx32; |
513 | ty = fscal*dy32; |
514 | tz = fscal*dz32; |
515 | |
516 | /* Update vectorial force */ |
517 | fix3 += tx; |
518 | fiy3 += ty; |
519 | fiz3 += tz; |
520 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
521 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
522 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
523 | |
524 | /************************** |
525 | * CALCULATE INTERACTIONS * |
526 | **************************/ |
527 | |
528 | /* COULOMB ELECTROSTATICS */ |
529 | velec = qq33*rinv33; |
530 | felec = velec*rinvsq33; |
531 | |
532 | /* Update potential sums from outer loop */ |
533 | velecsum += velec; |
534 | |
535 | fscal = felec; |
536 | |
537 | /* Calculate temporary vectorial force */ |
538 | tx = fscal*dx33; |
539 | ty = fscal*dy33; |
540 | tz = fscal*dz33; |
541 | |
542 | /* Update vectorial force */ |
543 | fix3 += tx; |
544 | fiy3 += ty; |
545 | fiz3 += tz; |
546 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
547 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
548 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
549 | |
550 | /* Inner loop uses 304 flops */ |
551 | } |
552 | /* End of innermost loop */ |
553 | |
554 | tx = ty = tz = 0; |
555 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
556 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
557 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
558 | tx += fix0; |
559 | ty += fiy0; |
560 | tz += fiz0; |
561 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
562 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
563 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
564 | tx += fix1; |
565 | ty += fiy1; |
566 | tz += fiz1; |
567 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
568 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
569 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
570 | tx += fix2; |
571 | ty += fiy2; |
572 | tz += fiz2; |
573 | f[i_coord_offset+DIM3*3+XX0] += fix3; |
574 | f[i_coord_offset+DIM3*3+YY1] += fiy3; |
575 | f[i_coord_offset+DIM3*3+ZZ2] += fiz3; |
576 | tx += fix3; |
577 | ty += fiy3; |
578 | tz += fiz3; |
579 | fshift[i_shift_offset+XX0] += tx; |
580 | fshift[i_shift_offset+YY1] += ty; |
581 | fshift[i_shift_offset+ZZ2] += tz; |
582 | |
583 | ggid = gid[iidx]; |
584 | /* Update potential energies */ |
585 | kernel_data->energygrp_elec[ggid] += velecsum; |
586 | kernel_data->energygrp_vdw[ggid] += vvdwsum; |
587 | |
588 | /* Increment number of inner iterations */ |
589 | inneriter += j_index_end - j_index_start; |
590 | |
591 | /* Outer loop uses 41 flops */ |
592 | } |
593 | |
594 | /* Increment number of outer iterations */ |
595 | outeriter += nri; |
596 | |
597 | /* Update outer/inner flops */ |
598 | |
599 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*304)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4W4_VF] += outeriter*41 + inneriter*304; |
600 | } |
601 | /* |
602 | * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwBham_GeomW4W4_F_c |
603 | * Electrostatics interaction: Coulomb |
604 | * VdW interaction: Buckingham |
605 | * Geometry: Water4-Water4 |
606 | * Calculate force/pot: Force |
607 | */ |
608 | void |
609 | nb_kernel_ElecCoul_VdwBham_GeomW4W4_F_c |
610 | (t_nblist * gmx_restrict__restrict nlist, |
611 | rvec * gmx_restrict__restrict xx, |
612 | rvec * gmx_restrict__restrict ff, |
613 | t_forcerec * gmx_restrict__restrict fr, |
614 | t_mdatoms * gmx_restrict__restrict mdatoms, |
615 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
616 | t_nrnb * gmx_restrict__restrict nrnb) |
617 | { |
618 | int i_shift_offset,i_coord_offset,j_coord_offset; |
619 | int j_index_start,j_index_end; |
620 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
621 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
622 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
623 | real *shiftvec,*fshift,*x,*f; |
624 | int vdwioffset0; |
625 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
626 | int vdwioffset1; |
627 | real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
628 | int vdwioffset2; |
629 | real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
630 | int vdwioffset3; |
631 | real ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
632 | int vdwjidx0; |
633 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
634 | int vdwjidx1; |
635 | real jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
636 | int vdwjidx2; |
637 | real jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
638 | int vdwjidx3; |
639 | real jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3; |
640 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
641 | real dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11; |
642 | real dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12; |
643 | real dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13; |
644 | real dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21; |
645 | real dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22; |
646 | real dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23; |
647 | real dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31; |
648 | real dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32; |
649 | real dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33; |
650 | real velec,felec,velecsum,facel,crf,krf,krf2; |
651 | real *charge; |
652 | int nvdwtype; |
653 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
654 | int *vdwtype; |
655 | real *vdwparam; |
656 | |
657 | x = xx[0]; |
658 | f = ff[0]; |
659 | |
660 | nri = nlist->nri; |
661 | iinr = nlist->iinr; |
662 | jindex = nlist->jindex; |
663 | jjnr = nlist->jjnr; |
664 | shiftidx = nlist->shift; |
665 | gid = nlist->gid; |
Value stored to 'gid' is never read | |
666 | shiftvec = fr->shift_vec[0]; |
667 | fshift = fr->fshift[0]; |
668 | facel = fr->epsfac; |
669 | charge = mdatoms->chargeA; |
670 | nvdwtype = fr->ntype; |
671 | vdwparam = fr->nbfp; |
672 | vdwtype = mdatoms->typeA; |
673 | |
674 | /* Setup water-specific parameters */ |
675 | inr = nlist->iinr[0]; |
676 | iq1 = facel*charge[inr+1]; |
677 | iq2 = facel*charge[inr+2]; |
678 | iq3 = facel*charge[inr+3]; |
679 | vdwioffset0 = 3*nvdwtype*vdwtype[inr+0]; |
680 | |
681 | jq1 = charge[inr+1]; |
682 | jq2 = charge[inr+2]; |
683 | jq3 = charge[inr+3]; |
684 | vdwjidx0 = 3*vdwtype[inr+0]; |
685 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
686 | cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
687 | cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2]; |
688 | qq11 = iq1*jq1; |
689 | qq12 = iq1*jq2; |
690 | qq13 = iq1*jq3; |
691 | qq21 = iq2*jq1; |
692 | qq22 = iq2*jq2; |
693 | qq23 = iq2*jq3; |
694 | qq31 = iq3*jq1; |
695 | qq32 = iq3*jq2; |
696 | qq33 = iq3*jq3; |
697 | |
698 | outeriter = 0; |
699 | inneriter = 0; |
700 | |
701 | /* Start outer loop over neighborlists */ |
702 | for(iidx=0; iidx<nri; iidx++) |
703 | { |
704 | /* Load shift vector for this list */ |
705 | i_shift_offset = DIM3*shiftidx[iidx]; |
706 | shX = shiftvec[i_shift_offset+XX0]; |
707 | shY = shiftvec[i_shift_offset+YY1]; |
708 | shZ = shiftvec[i_shift_offset+ZZ2]; |
709 | |
710 | /* Load limits for loop over neighbors */ |
711 | j_index_start = jindex[iidx]; |
712 | j_index_end = jindex[iidx+1]; |
713 | |
714 | /* Get outer coordinate index */ |
715 | inr = iinr[iidx]; |
716 | i_coord_offset = DIM3*inr; |
717 | |
718 | /* Load i particle coords and add shift vector */ |
719 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
720 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
721 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
722 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
723 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
724 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
725 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
726 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
727 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
728 | ix3 = shX + x[i_coord_offset+DIM3*3+XX0]; |
729 | iy3 = shY + x[i_coord_offset+DIM3*3+YY1]; |
730 | iz3 = shZ + x[i_coord_offset+DIM3*3+ZZ2]; |
731 | |
732 | fix0 = 0.0; |
733 | fiy0 = 0.0; |
734 | fiz0 = 0.0; |
735 | fix1 = 0.0; |
736 | fiy1 = 0.0; |
737 | fiz1 = 0.0; |
738 | fix2 = 0.0; |
739 | fiy2 = 0.0; |
740 | fiz2 = 0.0; |
741 | fix3 = 0.0; |
742 | fiy3 = 0.0; |
743 | fiz3 = 0.0; |
744 | |
745 | /* Start inner kernel loop */ |
746 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
747 | { |
748 | /* Get j neighbor index, and coordinate index */ |
749 | jnr = jjnr[jidx]; |
750 | j_coord_offset = DIM3*jnr; |
751 | |
752 | /* load j atom coordinates */ |
753 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
754 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
755 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
756 | jx1 = x[j_coord_offset+DIM3*1+XX0]; |
757 | jy1 = x[j_coord_offset+DIM3*1+YY1]; |
758 | jz1 = x[j_coord_offset+DIM3*1+ZZ2]; |
759 | jx2 = x[j_coord_offset+DIM3*2+XX0]; |
760 | jy2 = x[j_coord_offset+DIM3*2+YY1]; |
761 | jz2 = x[j_coord_offset+DIM3*2+ZZ2]; |
762 | jx3 = x[j_coord_offset+DIM3*3+XX0]; |
763 | jy3 = x[j_coord_offset+DIM3*3+YY1]; |
764 | jz3 = x[j_coord_offset+DIM3*3+ZZ2]; |
765 | |
766 | /* Calculate displacement vector */ |
767 | dx00 = ix0 - jx0; |
768 | dy00 = iy0 - jy0; |
769 | dz00 = iz0 - jz0; |
770 | dx11 = ix1 - jx1; |
771 | dy11 = iy1 - jy1; |
772 | dz11 = iz1 - jz1; |
773 | dx12 = ix1 - jx2; |
774 | dy12 = iy1 - jy2; |
775 | dz12 = iz1 - jz2; |
776 | dx13 = ix1 - jx3; |
777 | dy13 = iy1 - jy3; |
778 | dz13 = iz1 - jz3; |
779 | dx21 = ix2 - jx1; |
780 | dy21 = iy2 - jy1; |
781 | dz21 = iz2 - jz1; |
782 | dx22 = ix2 - jx2; |
783 | dy22 = iy2 - jy2; |
784 | dz22 = iz2 - jz2; |
785 | dx23 = ix2 - jx3; |
786 | dy23 = iy2 - jy3; |
787 | dz23 = iz2 - jz3; |
788 | dx31 = ix3 - jx1; |
789 | dy31 = iy3 - jy1; |
790 | dz31 = iz3 - jz1; |
791 | dx32 = ix3 - jx2; |
792 | dy32 = iy3 - jy2; |
793 | dz32 = iz3 - jz2; |
794 | dx33 = ix3 - jx3; |
795 | dy33 = iy3 - jy3; |
796 | dz33 = iz3 - jz3; |
797 | |
798 | /* Calculate squared distance and things based on it */ |
799 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
800 | rsq11 = dx11*dx11+dy11*dy11+dz11*dz11; |
801 | rsq12 = dx12*dx12+dy12*dy12+dz12*dz12; |
802 | rsq13 = dx13*dx13+dy13*dy13+dz13*dz13; |
803 | rsq21 = dx21*dx21+dy21*dy21+dz21*dz21; |
804 | rsq22 = dx22*dx22+dy22*dy22+dz22*dz22; |
805 | rsq23 = dx23*dx23+dy23*dy23+dz23*dz23; |
806 | rsq31 = dx31*dx31+dy31*dy31+dz31*dz31; |
807 | rsq32 = dx32*dx32+dy32*dy32+dz32*dz32; |
808 | rsq33 = dx33*dx33+dy33*dy33+dz33*dz33; |
809 | |
810 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
811 | rinv11 = gmx_invsqrt(rsq11)gmx_software_invsqrt(rsq11); |
812 | rinv12 = gmx_invsqrt(rsq12)gmx_software_invsqrt(rsq12); |
813 | rinv13 = gmx_invsqrt(rsq13)gmx_software_invsqrt(rsq13); |
814 | rinv21 = gmx_invsqrt(rsq21)gmx_software_invsqrt(rsq21); |
815 | rinv22 = gmx_invsqrt(rsq22)gmx_software_invsqrt(rsq22); |
816 | rinv23 = gmx_invsqrt(rsq23)gmx_software_invsqrt(rsq23); |
817 | rinv31 = gmx_invsqrt(rsq31)gmx_software_invsqrt(rsq31); |
818 | rinv32 = gmx_invsqrt(rsq32)gmx_software_invsqrt(rsq32); |
819 | rinv33 = gmx_invsqrt(rsq33)gmx_software_invsqrt(rsq33); |
820 | |
821 | rinvsq00 = rinv00*rinv00; |
822 | rinvsq11 = rinv11*rinv11; |
823 | rinvsq12 = rinv12*rinv12; |
824 | rinvsq13 = rinv13*rinv13; |
825 | rinvsq21 = rinv21*rinv21; |
826 | rinvsq22 = rinv22*rinv22; |
827 | rinvsq23 = rinv23*rinv23; |
828 | rinvsq31 = rinv31*rinv31; |
829 | rinvsq32 = rinv32*rinv32; |
830 | rinvsq33 = rinv33*rinv33; |
831 | |
832 | /************************** |
833 | * CALCULATE INTERACTIONS * |
834 | **************************/ |
835 | |
836 | r00 = rsq00*rinv00; |
837 | |
838 | /* BUCKINGHAM DISPERSION/REPULSION */ |
839 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
840 | vvdw6 = c6_00*rinvsix; |
841 | br = cexp2_00*r00; |
842 | vvdwexp = cexp1_00*exp(-br); |
843 | fvdw = (br*vvdwexp-vvdw6)*rinvsq00; |
844 | |
845 | fscal = fvdw; |
846 | |
847 | /* Calculate temporary vectorial force */ |
848 | tx = fscal*dx00; |
849 | ty = fscal*dy00; |
850 | tz = fscal*dz00; |
851 | |
852 | /* Update vectorial force */ |
853 | fix0 += tx; |
854 | fiy0 += ty; |
855 | fiz0 += tz; |
856 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
857 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
858 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
859 | |
860 | /************************** |
861 | * CALCULATE INTERACTIONS * |
862 | **************************/ |
863 | |
864 | /* COULOMB ELECTROSTATICS */ |
865 | velec = qq11*rinv11; |
866 | felec = velec*rinvsq11; |
867 | |
868 | fscal = felec; |
869 | |
870 | /* Calculate temporary vectorial force */ |
871 | tx = fscal*dx11; |
872 | ty = fscal*dy11; |
873 | tz = fscal*dz11; |
874 | |
875 | /* Update vectorial force */ |
876 | fix1 += tx; |
877 | fiy1 += ty; |
878 | fiz1 += tz; |
879 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
880 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
881 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
882 | |
883 | /************************** |
884 | * CALCULATE INTERACTIONS * |
885 | **************************/ |
886 | |
887 | /* COULOMB ELECTROSTATICS */ |
888 | velec = qq12*rinv12; |
889 | felec = velec*rinvsq12; |
890 | |
891 | fscal = felec; |
892 | |
893 | /* Calculate temporary vectorial force */ |
894 | tx = fscal*dx12; |
895 | ty = fscal*dy12; |
896 | tz = fscal*dz12; |
897 | |
898 | /* Update vectorial force */ |
899 | fix1 += tx; |
900 | fiy1 += ty; |
901 | fiz1 += tz; |
902 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
903 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
904 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
905 | |
906 | /************************** |
907 | * CALCULATE INTERACTIONS * |
908 | **************************/ |
909 | |
910 | /* COULOMB ELECTROSTATICS */ |
911 | velec = qq13*rinv13; |
912 | felec = velec*rinvsq13; |
913 | |
914 | fscal = felec; |
915 | |
916 | /* Calculate temporary vectorial force */ |
917 | tx = fscal*dx13; |
918 | ty = fscal*dy13; |
919 | tz = fscal*dz13; |
920 | |
921 | /* Update vectorial force */ |
922 | fix1 += tx; |
923 | fiy1 += ty; |
924 | fiz1 += tz; |
925 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
926 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
927 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
928 | |
929 | /************************** |
930 | * CALCULATE INTERACTIONS * |
931 | **************************/ |
932 | |
933 | /* COULOMB ELECTROSTATICS */ |
934 | velec = qq21*rinv21; |
935 | felec = velec*rinvsq21; |
936 | |
937 | fscal = felec; |
938 | |
939 | /* Calculate temporary vectorial force */ |
940 | tx = fscal*dx21; |
941 | ty = fscal*dy21; |
942 | tz = fscal*dz21; |
943 | |
944 | /* Update vectorial force */ |
945 | fix2 += tx; |
946 | fiy2 += ty; |
947 | fiz2 += tz; |
948 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
949 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
950 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
951 | |
952 | /************************** |
953 | * CALCULATE INTERACTIONS * |
954 | **************************/ |
955 | |
956 | /* COULOMB ELECTROSTATICS */ |
957 | velec = qq22*rinv22; |
958 | felec = velec*rinvsq22; |
959 | |
960 | fscal = felec; |
961 | |
962 | /* Calculate temporary vectorial force */ |
963 | tx = fscal*dx22; |
964 | ty = fscal*dy22; |
965 | tz = fscal*dz22; |
966 | |
967 | /* Update vectorial force */ |
968 | fix2 += tx; |
969 | fiy2 += ty; |
970 | fiz2 += tz; |
971 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
972 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
973 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
974 | |
975 | /************************** |
976 | * CALCULATE INTERACTIONS * |
977 | **************************/ |
978 | |
979 | /* COULOMB ELECTROSTATICS */ |
980 | velec = qq23*rinv23; |
981 | felec = velec*rinvsq23; |
982 | |
983 | fscal = felec; |
984 | |
985 | /* Calculate temporary vectorial force */ |
986 | tx = fscal*dx23; |
987 | ty = fscal*dy23; |
988 | tz = fscal*dz23; |
989 | |
990 | /* Update vectorial force */ |
991 | fix2 += tx; |
992 | fiy2 += ty; |
993 | fiz2 += tz; |
994 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
995 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
996 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
997 | |
998 | /************************** |
999 | * CALCULATE INTERACTIONS * |
1000 | **************************/ |
1001 | |
1002 | /* COULOMB ELECTROSTATICS */ |
1003 | velec = qq31*rinv31; |
1004 | felec = velec*rinvsq31; |
1005 | |
1006 | fscal = felec; |
1007 | |
1008 | /* Calculate temporary vectorial force */ |
1009 | tx = fscal*dx31; |
1010 | ty = fscal*dy31; |
1011 | tz = fscal*dz31; |
1012 | |
1013 | /* Update vectorial force */ |
1014 | fix3 += tx; |
1015 | fiy3 += ty; |
1016 | fiz3 += tz; |
1017 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
1018 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
1019 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
1020 | |
1021 | /************************** |
1022 | * CALCULATE INTERACTIONS * |
1023 | **************************/ |
1024 | |
1025 | /* COULOMB ELECTROSTATICS */ |
1026 | velec = qq32*rinv32; |
1027 | felec = velec*rinvsq32; |
1028 | |
1029 | fscal = felec; |
1030 | |
1031 | /* Calculate temporary vectorial force */ |
1032 | tx = fscal*dx32; |
1033 | ty = fscal*dy32; |
1034 | tz = fscal*dz32; |
1035 | |
1036 | /* Update vectorial force */ |
1037 | fix3 += tx; |
1038 | fiy3 += ty; |
1039 | fiz3 += tz; |
1040 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
1041 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
1042 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
1043 | |
1044 | /************************** |
1045 | * CALCULATE INTERACTIONS * |
1046 | **************************/ |
1047 | |
1048 | /* COULOMB ELECTROSTATICS */ |
1049 | velec = qq33*rinv33; |
1050 | felec = velec*rinvsq33; |
1051 | |
1052 | fscal = felec; |
1053 | |
1054 | /* Calculate temporary vectorial force */ |
1055 | tx = fscal*dx33; |
1056 | ty = fscal*dy33; |
1057 | tz = fscal*dz33; |
1058 | |
1059 | /* Update vectorial force */ |
1060 | fix3 += tx; |
1061 | fiy3 += ty; |
1062 | fiz3 += tz; |
1063 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
1064 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
1065 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
1066 | |
1067 | /* Inner loop uses 292 flops */ |
1068 | } |
1069 | /* End of innermost loop */ |
1070 | |
1071 | tx = ty = tz = 0; |
1072 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
1073 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
1074 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
1075 | tx += fix0; |
1076 | ty += fiy0; |
1077 | tz += fiz0; |
1078 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
1079 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
1080 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
1081 | tx += fix1; |
1082 | ty += fiy1; |
1083 | tz += fiz1; |
1084 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
1085 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
1086 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
1087 | tx += fix2; |
1088 | ty += fiy2; |
1089 | tz += fiz2; |
1090 | f[i_coord_offset+DIM3*3+XX0] += fix3; |
1091 | f[i_coord_offset+DIM3*3+YY1] += fiy3; |
1092 | f[i_coord_offset+DIM3*3+ZZ2] += fiz3; |
1093 | tx += fix3; |
1094 | ty += fiy3; |
1095 | tz += fiz3; |
1096 | fshift[i_shift_offset+XX0] += tx; |
1097 | fshift[i_shift_offset+YY1] += ty; |
1098 | fshift[i_shift_offset+ZZ2] += tz; |
1099 | |
1100 | /* Increment number of inner iterations */ |
1101 | inneriter += j_index_end - j_index_start; |
1102 | |
1103 | /* Outer loop uses 39 flops */ |
1104 | } |
1105 | |
1106 | /* Increment number of outer iterations */ |
1107 | outeriter += nri; |
1108 | |
1109 | /* Update outer/inner flops */ |
1110 | |
1111 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*292)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4W4_F] += outeriter*39 + inneriter *292; |
1112 | } |