File: | gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCoul_VdwLJ_GeomW4W4_c.c |
Location: | line 661, 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 |
21 | * http://www.gnu.org/licenses, or write to the Free Software Foundation, |
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_VdwLJ_GeomW4W4_VF_c |
51 | * Electrostatics interaction: Coulomb |
52 | * VdW interaction: LennardJones |
53 | * Geometry: Water4-Water4 |
54 | * Calculate force/pot: PotentialAndForce |
55 | */ |
56 | void |
57 | nb_kernel_ElecCoul_VdwLJ_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 = 2*nvdwtype*vdwtype[inr+0]; |
128 | |
129 | jq1 = charge[inr+1]; |
130 | jq2 = charge[inr+2]; |
131 | jq3 = charge[inr+3]; |
132 | vdwjidx0 = 2*vdwtype[inr+0]; |
133 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
134 | c12_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
135 | qq11 = iq1*jq1; |
136 | qq12 = iq1*jq2; |
137 | qq13 = iq1*jq3; |
138 | qq21 = iq2*jq1; |
139 | qq22 = iq2*jq2; |
140 | qq23 = iq2*jq3; |
141 | qq31 = iq3*jq1; |
142 | qq32 = iq3*jq2; |
143 | qq33 = iq3*jq3; |
144 | |
145 | outeriter = 0; |
146 | inneriter = 0; |
147 | |
148 | /* Start outer loop over neighborlists */ |
149 | for(iidx=0; iidx<nri; iidx++) |
150 | { |
151 | /* Load shift vector for this list */ |
152 | i_shift_offset = DIM3*shiftidx[iidx]; |
153 | shX = shiftvec[i_shift_offset+XX0]; |
154 | shY = shiftvec[i_shift_offset+YY1]; |
155 | shZ = shiftvec[i_shift_offset+ZZ2]; |
156 | |
157 | /* Load limits for loop over neighbors */ |
158 | j_index_start = jindex[iidx]; |
159 | j_index_end = jindex[iidx+1]; |
160 | |
161 | /* Get outer coordinate index */ |
162 | inr = iinr[iidx]; |
163 | i_coord_offset = DIM3*inr; |
164 | |
165 | /* Load i particle coords and add shift vector */ |
166 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
167 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
168 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
169 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
170 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
171 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
172 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
173 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
174 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
175 | ix3 = shX + x[i_coord_offset+DIM3*3+XX0]; |
176 | iy3 = shY + x[i_coord_offset+DIM3*3+YY1]; |
177 | iz3 = shZ + x[i_coord_offset+DIM3*3+ZZ2]; |
178 | |
179 | fix0 = 0.0; |
180 | fiy0 = 0.0; |
181 | fiz0 = 0.0; |
182 | fix1 = 0.0; |
183 | fiy1 = 0.0; |
184 | fiz1 = 0.0; |
185 | fix2 = 0.0; |
186 | fiy2 = 0.0; |
187 | fiz2 = 0.0; |
188 | fix3 = 0.0; |
189 | fiy3 = 0.0; |
190 | fiz3 = 0.0; |
191 | |
192 | /* Reset potential sums */ |
193 | velecsum = 0.0; |
194 | vvdwsum = 0.0; |
195 | |
196 | /* Start inner kernel loop */ |
197 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
198 | { |
199 | /* Get j neighbor index, and coordinate index */ |
200 | jnr = jjnr[jidx]; |
201 | j_coord_offset = DIM3*jnr; |
202 | |
203 | /* load j atom coordinates */ |
204 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
205 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
206 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
207 | jx1 = x[j_coord_offset+DIM3*1+XX0]; |
208 | jy1 = x[j_coord_offset+DIM3*1+YY1]; |
209 | jz1 = x[j_coord_offset+DIM3*1+ZZ2]; |
210 | jx2 = x[j_coord_offset+DIM3*2+XX0]; |
211 | jy2 = x[j_coord_offset+DIM3*2+YY1]; |
212 | jz2 = x[j_coord_offset+DIM3*2+ZZ2]; |
213 | jx3 = x[j_coord_offset+DIM3*3+XX0]; |
214 | jy3 = x[j_coord_offset+DIM3*3+YY1]; |
215 | jz3 = x[j_coord_offset+DIM3*3+ZZ2]; |
216 | |
217 | /* Calculate displacement vector */ |
218 | dx00 = ix0 - jx0; |
219 | dy00 = iy0 - jy0; |
220 | dz00 = iz0 - jz0; |
221 | dx11 = ix1 - jx1; |
222 | dy11 = iy1 - jy1; |
223 | dz11 = iz1 - jz1; |
224 | dx12 = ix1 - jx2; |
225 | dy12 = iy1 - jy2; |
226 | dz12 = iz1 - jz2; |
227 | dx13 = ix1 - jx3; |
228 | dy13 = iy1 - jy3; |
229 | dz13 = iz1 - jz3; |
230 | dx21 = ix2 - jx1; |
231 | dy21 = iy2 - jy1; |
232 | dz21 = iz2 - jz1; |
233 | dx22 = ix2 - jx2; |
234 | dy22 = iy2 - jy2; |
235 | dz22 = iz2 - jz2; |
236 | dx23 = ix2 - jx3; |
237 | dy23 = iy2 - jy3; |
238 | dz23 = iz2 - jz3; |
239 | dx31 = ix3 - jx1; |
240 | dy31 = iy3 - jy1; |
241 | dz31 = iz3 - jz1; |
242 | dx32 = ix3 - jx2; |
243 | dy32 = iy3 - jy2; |
244 | dz32 = iz3 - jz2; |
245 | dx33 = ix3 - jx3; |
246 | dy33 = iy3 - jy3; |
247 | dz33 = iz3 - jz3; |
248 | |
249 | /* Calculate squared distance and things based on it */ |
250 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
251 | rsq11 = dx11*dx11+dy11*dy11+dz11*dz11; |
252 | rsq12 = dx12*dx12+dy12*dy12+dz12*dz12; |
253 | rsq13 = dx13*dx13+dy13*dy13+dz13*dz13; |
254 | rsq21 = dx21*dx21+dy21*dy21+dz21*dz21; |
255 | rsq22 = dx22*dx22+dy22*dy22+dz22*dz22; |
256 | rsq23 = dx23*dx23+dy23*dy23+dz23*dz23; |
257 | rsq31 = dx31*dx31+dy31*dy31+dz31*dz31; |
258 | rsq32 = dx32*dx32+dy32*dy32+dz32*dz32; |
259 | rsq33 = dx33*dx33+dy33*dy33+dz33*dz33; |
260 | |
261 | rinv11 = gmx_invsqrt(rsq11)gmx_software_invsqrt(rsq11); |
262 | rinv12 = gmx_invsqrt(rsq12)gmx_software_invsqrt(rsq12); |
263 | rinv13 = gmx_invsqrt(rsq13)gmx_software_invsqrt(rsq13); |
264 | rinv21 = gmx_invsqrt(rsq21)gmx_software_invsqrt(rsq21); |
265 | rinv22 = gmx_invsqrt(rsq22)gmx_software_invsqrt(rsq22); |
266 | rinv23 = gmx_invsqrt(rsq23)gmx_software_invsqrt(rsq23); |
267 | rinv31 = gmx_invsqrt(rsq31)gmx_software_invsqrt(rsq31); |
268 | rinv32 = gmx_invsqrt(rsq32)gmx_software_invsqrt(rsq32); |
269 | rinv33 = gmx_invsqrt(rsq33)gmx_software_invsqrt(rsq33); |
270 | |
271 | rinvsq00 = 1.0/rsq00; |
272 | rinvsq11 = rinv11*rinv11; |
273 | rinvsq12 = rinv12*rinv12; |
274 | rinvsq13 = rinv13*rinv13; |
275 | rinvsq21 = rinv21*rinv21; |
276 | rinvsq22 = rinv22*rinv22; |
277 | rinvsq23 = rinv23*rinv23; |
278 | rinvsq31 = rinv31*rinv31; |
279 | rinvsq32 = rinv32*rinv32; |
280 | rinvsq33 = rinv33*rinv33; |
281 | |
282 | /************************** |
283 | * CALCULATE INTERACTIONS * |
284 | **************************/ |
285 | |
286 | /* LENNARD-JONES DISPERSION/REPULSION */ |
287 | |
288 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
289 | vvdw6 = c6_00*rinvsix; |
290 | vvdw12 = c12_00*rinvsix*rinvsix; |
291 | vvdw = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0); |
292 | fvdw = (vvdw12-vvdw6)*rinvsq00; |
293 | |
294 | /* Update potential sums from outer loop */ |
295 | vvdwsum += vvdw; |
296 | |
297 | fscal = fvdw; |
298 | |
299 | /* Calculate temporary vectorial force */ |
300 | tx = fscal*dx00; |
301 | ty = fscal*dy00; |
302 | tz = fscal*dz00; |
303 | |
304 | /* Update vectorial force */ |
305 | fix0 += tx; |
306 | fiy0 += ty; |
307 | fiz0 += tz; |
308 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
309 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
310 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
311 | |
312 | /************************** |
313 | * CALCULATE INTERACTIONS * |
314 | **************************/ |
315 | |
316 | /* COULOMB ELECTROSTATICS */ |
317 | velec = qq11*rinv11; |
318 | felec = velec*rinvsq11; |
319 | |
320 | /* Update potential sums from outer loop */ |
321 | velecsum += velec; |
322 | |
323 | fscal = felec; |
324 | |
325 | /* Calculate temporary vectorial force */ |
326 | tx = fscal*dx11; |
327 | ty = fscal*dy11; |
328 | tz = fscal*dz11; |
329 | |
330 | /* Update vectorial force */ |
331 | fix1 += tx; |
332 | fiy1 += ty; |
333 | fiz1 += tz; |
334 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
335 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
336 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
337 | |
338 | /************************** |
339 | * CALCULATE INTERACTIONS * |
340 | **************************/ |
341 | |
342 | /* COULOMB ELECTROSTATICS */ |
343 | velec = qq12*rinv12; |
344 | felec = velec*rinvsq12; |
345 | |
346 | /* Update potential sums from outer loop */ |
347 | velecsum += velec; |
348 | |
349 | fscal = felec; |
350 | |
351 | /* Calculate temporary vectorial force */ |
352 | tx = fscal*dx12; |
353 | ty = fscal*dy12; |
354 | tz = fscal*dz12; |
355 | |
356 | /* Update vectorial force */ |
357 | fix1 += tx; |
358 | fiy1 += ty; |
359 | fiz1 += tz; |
360 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
361 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
362 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
363 | |
364 | /************************** |
365 | * CALCULATE INTERACTIONS * |
366 | **************************/ |
367 | |
368 | /* COULOMB ELECTROSTATICS */ |
369 | velec = qq13*rinv13; |
370 | felec = velec*rinvsq13; |
371 | |
372 | /* Update potential sums from outer loop */ |
373 | velecsum += velec; |
374 | |
375 | fscal = felec; |
376 | |
377 | /* Calculate temporary vectorial force */ |
378 | tx = fscal*dx13; |
379 | ty = fscal*dy13; |
380 | tz = fscal*dz13; |
381 | |
382 | /* Update vectorial force */ |
383 | fix1 += tx; |
384 | fiy1 += ty; |
385 | fiz1 += tz; |
386 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
387 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
388 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
389 | |
390 | /************************** |
391 | * CALCULATE INTERACTIONS * |
392 | **************************/ |
393 | |
394 | /* COULOMB ELECTROSTATICS */ |
395 | velec = qq21*rinv21; |
396 | felec = velec*rinvsq21; |
397 | |
398 | /* Update potential sums from outer loop */ |
399 | velecsum += velec; |
400 | |
401 | fscal = felec; |
402 | |
403 | /* Calculate temporary vectorial force */ |
404 | tx = fscal*dx21; |
405 | ty = fscal*dy21; |
406 | tz = fscal*dz21; |
407 | |
408 | /* Update vectorial force */ |
409 | fix2 += tx; |
410 | fiy2 += ty; |
411 | fiz2 += tz; |
412 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
413 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
414 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
415 | |
416 | /************************** |
417 | * CALCULATE INTERACTIONS * |
418 | **************************/ |
419 | |
420 | /* COULOMB ELECTROSTATICS */ |
421 | velec = qq22*rinv22; |
422 | felec = velec*rinvsq22; |
423 | |
424 | /* Update potential sums from outer loop */ |
425 | velecsum += velec; |
426 | |
427 | fscal = felec; |
428 | |
429 | /* Calculate temporary vectorial force */ |
430 | tx = fscal*dx22; |
431 | ty = fscal*dy22; |
432 | tz = fscal*dz22; |
433 | |
434 | /* Update vectorial force */ |
435 | fix2 += tx; |
436 | fiy2 += ty; |
437 | fiz2 += tz; |
438 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
439 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
440 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
441 | |
442 | /************************** |
443 | * CALCULATE INTERACTIONS * |
444 | **************************/ |
445 | |
446 | /* COULOMB ELECTROSTATICS */ |
447 | velec = qq23*rinv23; |
448 | felec = velec*rinvsq23; |
449 | |
450 | /* Update potential sums from outer loop */ |
451 | velecsum += velec; |
452 | |
453 | fscal = felec; |
454 | |
455 | /* Calculate temporary vectorial force */ |
456 | tx = fscal*dx23; |
457 | ty = fscal*dy23; |
458 | tz = fscal*dz23; |
459 | |
460 | /* Update vectorial force */ |
461 | fix2 += tx; |
462 | fiy2 += ty; |
463 | fiz2 += tz; |
464 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
465 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
466 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
467 | |
468 | /************************** |
469 | * CALCULATE INTERACTIONS * |
470 | **************************/ |
471 | |
472 | /* COULOMB ELECTROSTATICS */ |
473 | velec = qq31*rinv31; |
474 | felec = velec*rinvsq31; |
475 | |
476 | /* Update potential sums from outer loop */ |
477 | velecsum += velec; |
478 | |
479 | fscal = felec; |
480 | |
481 | /* Calculate temporary vectorial force */ |
482 | tx = fscal*dx31; |
483 | ty = fscal*dy31; |
484 | tz = fscal*dz31; |
485 | |
486 | /* Update vectorial force */ |
487 | fix3 += tx; |
488 | fiy3 += ty; |
489 | fiz3 += tz; |
490 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
491 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
492 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
493 | |
494 | /************************** |
495 | * CALCULATE INTERACTIONS * |
496 | **************************/ |
497 | |
498 | /* COULOMB ELECTROSTATICS */ |
499 | velec = qq32*rinv32; |
500 | felec = velec*rinvsq32; |
501 | |
502 | /* Update potential sums from outer loop */ |
503 | velecsum += velec; |
504 | |
505 | fscal = felec; |
506 | |
507 | /* Calculate temporary vectorial force */ |
508 | tx = fscal*dx32; |
509 | ty = fscal*dy32; |
510 | tz = fscal*dz32; |
511 | |
512 | /* Update vectorial force */ |
513 | fix3 += tx; |
514 | fiy3 += ty; |
515 | fiz3 += tz; |
516 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
517 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
518 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
519 | |
520 | /************************** |
521 | * CALCULATE INTERACTIONS * |
522 | **************************/ |
523 | |
524 | /* COULOMB ELECTROSTATICS */ |
525 | velec = qq33*rinv33; |
526 | felec = velec*rinvsq33; |
527 | |
528 | /* Update potential sums from outer loop */ |
529 | velecsum += velec; |
530 | |
531 | fscal = felec; |
532 | |
533 | /* Calculate temporary vectorial force */ |
534 | tx = fscal*dx33; |
535 | ty = fscal*dy33; |
536 | tz = fscal*dz33; |
537 | |
538 | /* Update vectorial force */ |
539 | fix3 += tx; |
540 | fiy3 += ty; |
541 | fiz3 += tz; |
542 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
543 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
544 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
545 | |
546 | /* Inner loop uses 275 flops */ |
547 | } |
548 | /* End of innermost loop */ |
549 | |
550 | tx = ty = tz = 0; |
551 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
552 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
553 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
554 | tx += fix0; |
555 | ty += fiy0; |
556 | tz += fiz0; |
557 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
558 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
559 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
560 | tx += fix1; |
561 | ty += fiy1; |
562 | tz += fiz1; |
563 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
564 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
565 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
566 | tx += fix2; |
567 | ty += fiy2; |
568 | tz += fiz2; |
569 | f[i_coord_offset+DIM3*3+XX0] += fix3; |
570 | f[i_coord_offset+DIM3*3+YY1] += fiy3; |
571 | f[i_coord_offset+DIM3*3+ZZ2] += fiz3; |
572 | tx += fix3; |
573 | ty += fiy3; |
574 | tz += fiz3; |
575 | fshift[i_shift_offset+XX0] += tx; |
576 | fshift[i_shift_offset+YY1] += ty; |
577 | fshift[i_shift_offset+ZZ2] += tz; |
578 | |
579 | ggid = gid[iidx]; |
580 | /* Update potential energies */ |
581 | kernel_data->energygrp_elec[ggid] += velecsum; |
582 | kernel_data->energygrp_vdw[ggid] += vvdwsum; |
583 | |
584 | /* Increment number of inner iterations */ |
585 | inneriter += j_index_end - j_index_start; |
586 | |
587 | /* Outer loop uses 41 flops */ |
588 | } |
589 | |
590 | /* Increment number of outer iterations */ |
591 | outeriter += nri; |
592 | |
593 | /* Update outer/inner flops */ |
594 | |
595 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*275)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4W4_VF] += outeriter*41 + inneriter*275; |
596 | } |
597 | /* |
598 | * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomW4W4_F_c |
599 | * Electrostatics interaction: Coulomb |
600 | * VdW interaction: LennardJones |
601 | * Geometry: Water4-Water4 |
602 | * Calculate force/pot: Force |
603 | */ |
604 | void |
605 | nb_kernel_ElecCoul_VdwLJ_GeomW4W4_F_c |
606 | (t_nblist * gmx_restrict__restrict nlist, |
607 | rvec * gmx_restrict__restrict xx, |
608 | rvec * gmx_restrict__restrict ff, |
609 | t_forcerec * gmx_restrict__restrict fr, |
610 | t_mdatoms * gmx_restrict__restrict mdatoms, |
611 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
612 | t_nrnb * gmx_restrict__restrict nrnb) |
613 | { |
614 | int i_shift_offset,i_coord_offset,j_coord_offset; |
615 | int j_index_start,j_index_end; |
616 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
617 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
618 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
619 | real *shiftvec,*fshift,*x,*f; |
620 | int vdwioffset0; |
621 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
622 | int vdwioffset1; |
623 | real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
624 | int vdwioffset2; |
625 | real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
626 | int vdwioffset3; |
627 | real ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
628 | int vdwjidx0; |
629 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
630 | int vdwjidx1; |
631 | real jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
632 | int vdwjidx2; |
633 | real jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
634 | int vdwjidx3; |
635 | real jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3; |
636 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
637 | real dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11; |
638 | real dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12; |
639 | real dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13; |
640 | real dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21; |
641 | real dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22; |
642 | real dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23; |
643 | real dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31; |
644 | real dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32; |
645 | real dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33; |
646 | real velec,felec,velecsum,facel,crf,krf,krf2; |
647 | real *charge; |
648 | int nvdwtype; |
649 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
650 | int *vdwtype; |
651 | real *vdwparam; |
652 | |
653 | x = xx[0]; |
654 | f = ff[0]; |
655 | |
656 | nri = nlist->nri; |
657 | iinr = nlist->iinr; |
658 | jindex = nlist->jindex; |
659 | jjnr = nlist->jjnr; |
660 | shiftidx = nlist->shift; |
661 | gid = nlist->gid; |
Value stored to 'gid' is never read | |
662 | shiftvec = fr->shift_vec[0]; |
663 | fshift = fr->fshift[0]; |
664 | facel = fr->epsfac; |
665 | charge = mdatoms->chargeA; |
666 | nvdwtype = fr->ntype; |
667 | vdwparam = fr->nbfp; |
668 | vdwtype = mdatoms->typeA; |
669 | |
670 | /* Setup water-specific parameters */ |
671 | inr = nlist->iinr[0]; |
672 | iq1 = facel*charge[inr+1]; |
673 | iq2 = facel*charge[inr+2]; |
674 | iq3 = facel*charge[inr+3]; |
675 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
676 | |
677 | jq1 = charge[inr+1]; |
678 | jq2 = charge[inr+2]; |
679 | jq3 = charge[inr+3]; |
680 | vdwjidx0 = 2*vdwtype[inr+0]; |
681 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
682 | c12_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
683 | qq11 = iq1*jq1; |
684 | qq12 = iq1*jq2; |
685 | qq13 = iq1*jq3; |
686 | qq21 = iq2*jq1; |
687 | qq22 = iq2*jq2; |
688 | qq23 = iq2*jq3; |
689 | qq31 = iq3*jq1; |
690 | qq32 = iq3*jq2; |
691 | qq33 = iq3*jq3; |
692 | |
693 | outeriter = 0; |
694 | inneriter = 0; |
695 | |
696 | /* Start outer loop over neighborlists */ |
697 | for(iidx=0; iidx<nri; iidx++) |
698 | { |
699 | /* Load shift vector for this list */ |
700 | i_shift_offset = DIM3*shiftidx[iidx]; |
701 | shX = shiftvec[i_shift_offset+XX0]; |
702 | shY = shiftvec[i_shift_offset+YY1]; |
703 | shZ = shiftvec[i_shift_offset+ZZ2]; |
704 | |
705 | /* Load limits for loop over neighbors */ |
706 | j_index_start = jindex[iidx]; |
707 | j_index_end = jindex[iidx+1]; |
708 | |
709 | /* Get outer coordinate index */ |
710 | inr = iinr[iidx]; |
711 | i_coord_offset = DIM3*inr; |
712 | |
713 | /* Load i particle coords and add shift vector */ |
714 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
715 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
716 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
717 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
718 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
719 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
720 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
721 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
722 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
723 | ix3 = shX + x[i_coord_offset+DIM3*3+XX0]; |
724 | iy3 = shY + x[i_coord_offset+DIM3*3+YY1]; |
725 | iz3 = shZ + x[i_coord_offset+DIM3*3+ZZ2]; |
726 | |
727 | fix0 = 0.0; |
728 | fiy0 = 0.0; |
729 | fiz0 = 0.0; |
730 | fix1 = 0.0; |
731 | fiy1 = 0.0; |
732 | fiz1 = 0.0; |
733 | fix2 = 0.0; |
734 | fiy2 = 0.0; |
735 | fiz2 = 0.0; |
736 | fix3 = 0.0; |
737 | fiy3 = 0.0; |
738 | fiz3 = 0.0; |
739 | |
740 | /* Start inner kernel loop */ |
741 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
742 | { |
743 | /* Get j neighbor index, and coordinate index */ |
744 | jnr = jjnr[jidx]; |
745 | j_coord_offset = DIM3*jnr; |
746 | |
747 | /* load j atom coordinates */ |
748 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
749 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
750 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
751 | jx1 = x[j_coord_offset+DIM3*1+XX0]; |
752 | jy1 = x[j_coord_offset+DIM3*1+YY1]; |
753 | jz1 = x[j_coord_offset+DIM3*1+ZZ2]; |
754 | jx2 = x[j_coord_offset+DIM3*2+XX0]; |
755 | jy2 = x[j_coord_offset+DIM3*2+YY1]; |
756 | jz2 = x[j_coord_offset+DIM3*2+ZZ2]; |
757 | jx3 = x[j_coord_offset+DIM3*3+XX0]; |
758 | jy3 = x[j_coord_offset+DIM3*3+YY1]; |
759 | jz3 = x[j_coord_offset+DIM3*3+ZZ2]; |
760 | |
761 | /* Calculate displacement vector */ |
762 | dx00 = ix0 - jx0; |
763 | dy00 = iy0 - jy0; |
764 | dz00 = iz0 - jz0; |
765 | dx11 = ix1 - jx1; |
766 | dy11 = iy1 - jy1; |
767 | dz11 = iz1 - jz1; |
768 | dx12 = ix1 - jx2; |
769 | dy12 = iy1 - jy2; |
770 | dz12 = iz1 - jz2; |
771 | dx13 = ix1 - jx3; |
772 | dy13 = iy1 - jy3; |
773 | dz13 = iz1 - jz3; |
774 | dx21 = ix2 - jx1; |
775 | dy21 = iy2 - jy1; |
776 | dz21 = iz2 - jz1; |
777 | dx22 = ix2 - jx2; |
778 | dy22 = iy2 - jy2; |
779 | dz22 = iz2 - jz2; |
780 | dx23 = ix2 - jx3; |
781 | dy23 = iy2 - jy3; |
782 | dz23 = iz2 - jz3; |
783 | dx31 = ix3 - jx1; |
784 | dy31 = iy3 - jy1; |
785 | dz31 = iz3 - jz1; |
786 | dx32 = ix3 - jx2; |
787 | dy32 = iy3 - jy2; |
788 | dz32 = iz3 - jz2; |
789 | dx33 = ix3 - jx3; |
790 | dy33 = iy3 - jy3; |
791 | dz33 = iz3 - jz3; |
792 | |
793 | /* Calculate squared distance and things based on it */ |
794 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
795 | rsq11 = dx11*dx11+dy11*dy11+dz11*dz11; |
796 | rsq12 = dx12*dx12+dy12*dy12+dz12*dz12; |
797 | rsq13 = dx13*dx13+dy13*dy13+dz13*dz13; |
798 | rsq21 = dx21*dx21+dy21*dy21+dz21*dz21; |
799 | rsq22 = dx22*dx22+dy22*dy22+dz22*dz22; |
800 | rsq23 = dx23*dx23+dy23*dy23+dz23*dz23; |
801 | rsq31 = dx31*dx31+dy31*dy31+dz31*dz31; |
802 | rsq32 = dx32*dx32+dy32*dy32+dz32*dz32; |
803 | rsq33 = dx33*dx33+dy33*dy33+dz33*dz33; |
804 | |
805 | rinv11 = gmx_invsqrt(rsq11)gmx_software_invsqrt(rsq11); |
806 | rinv12 = gmx_invsqrt(rsq12)gmx_software_invsqrt(rsq12); |
807 | rinv13 = gmx_invsqrt(rsq13)gmx_software_invsqrt(rsq13); |
808 | rinv21 = gmx_invsqrt(rsq21)gmx_software_invsqrt(rsq21); |
809 | rinv22 = gmx_invsqrt(rsq22)gmx_software_invsqrt(rsq22); |
810 | rinv23 = gmx_invsqrt(rsq23)gmx_software_invsqrt(rsq23); |
811 | rinv31 = gmx_invsqrt(rsq31)gmx_software_invsqrt(rsq31); |
812 | rinv32 = gmx_invsqrt(rsq32)gmx_software_invsqrt(rsq32); |
813 | rinv33 = gmx_invsqrt(rsq33)gmx_software_invsqrt(rsq33); |
814 | |
815 | rinvsq00 = 1.0/rsq00; |
816 | rinvsq11 = rinv11*rinv11; |
817 | rinvsq12 = rinv12*rinv12; |
818 | rinvsq13 = rinv13*rinv13; |
819 | rinvsq21 = rinv21*rinv21; |
820 | rinvsq22 = rinv22*rinv22; |
821 | rinvsq23 = rinv23*rinv23; |
822 | rinvsq31 = rinv31*rinv31; |
823 | rinvsq32 = rinv32*rinv32; |
824 | rinvsq33 = rinv33*rinv33; |
825 | |
826 | /************************** |
827 | * CALCULATE INTERACTIONS * |
828 | **************************/ |
829 | |
830 | /* LENNARD-JONES DISPERSION/REPULSION */ |
831 | |
832 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
833 | fvdw = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00; |
834 | |
835 | fscal = fvdw; |
836 | |
837 | /* Calculate temporary vectorial force */ |
838 | tx = fscal*dx00; |
839 | ty = fscal*dy00; |
840 | tz = fscal*dz00; |
841 | |
842 | /* Update vectorial force */ |
843 | fix0 += tx; |
844 | fiy0 += ty; |
845 | fiz0 += tz; |
846 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
847 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
848 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
849 | |
850 | /************************** |
851 | * CALCULATE INTERACTIONS * |
852 | **************************/ |
853 | |
854 | /* COULOMB ELECTROSTATICS */ |
855 | velec = qq11*rinv11; |
856 | felec = velec*rinvsq11; |
857 | |
858 | fscal = felec; |
859 | |
860 | /* Calculate temporary vectorial force */ |
861 | tx = fscal*dx11; |
862 | ty = fscal*dy11; |
863 | tz = fscal*dz11; |
864 | |
865 | /* Update vectorial force */ |
866 | fix1 += tx; |
867 | fiy1 += ty; |
868 | fiz1 += tz; |
869 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
870 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
871 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
872 | |
873 | /************************** |
874 | * CALCULATE INTERACTIONS * |
875 | **************************/ |
876 | |
877 | /* COULOMB ELECTROSTATICS */ |
878 | velec = qq12*rinv12; |
879 | felec = velec*rinvsq12; |
880 | |
881 | fscal = felec; |
882 | |
883 | /* Calculate temporary vectorial force */ |
884 | tx = fscal*dx12; |
885 | ty = fscal*dy12; |
886 | tz = fscal*dz12; |
887 | |
888 | /* Update vectorial force */ |
889 | fix1 += tx; |
890 | fiy1 += ty; |
891 | fiz1 += tz; |
892 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
893 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
894 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
895 | |
896 | /************************** |
897 | * CALCULATE INTERACTIONS * |
898 | **************************/ |
899 | |
900 | /* COULOMB ELECTROSTATICS */ |
901 | velec = qq13*rinv13; |
902 | felec = velec*rinvsq13; |
903 | |
904 | fscal = felec; |
905 | |
906 | /* Calculate temporary vectorial force */ |
907 | tx = fscal*dx13; |
908 | ty = fscal*dy13; |
909 | tz = fscal*dz13; |
910 | |
911 | /* Update vectorial force */ |
912 | fix1 += tx; |
913 | fiy1 += ty; |
914 | fiz1 += tz; |
915 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
916 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
917 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
918 | |
919 | /************************** |
920 | * CALCULATE INTERACTIONS * |
921 | **************************/ |
922 | |
923 | /* COULOMB ELECTROSTATICS */ |
924 | velec = qq21*rinv21; |
925 | felec = velec*rinvsq21; |
926 | |
927 | fscal = felec; |
928 | |
929 | /* Calculate temporary vectorial force */ |
930 | tx = fscal*dx21; |
931 | ty = fscal*dy21; |
932 | tz = fscal*dz21; |
933 | |
934 | /* Update vectorial force */ |
935 | fix2 += tx; |
936 | fiy2 += ty; |
937 | fiz2 += tz; |
938 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
939 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
940 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
941 | |
942 | /************************** |
943 | * CALCULATE INTERACTIONS * |
944 | **************************/ |
945 | |
946 | /* COULOMB ELECTROSTATICS */ |
947 | velec = qq22*rinv22; |
948 | felec = velec*rinvsq22; |
949 | |
950 | fscal = felec; |
951 | |
952 | /* Calculate temporary vectorial force */ |
953 | tx = fscal*dx22; |
954 | ty = fscal*dy22; |
955 | tz = fscal*dz22; |
956 | |
957 | /* Update vectorial force */ |
958 | fix2 += tx; |
959 | fiy2 += ty; |
960 | fiz2 += tz; |
961 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
962 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
963 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
964 | |
965 | /************************** |
966 | * CALCULATE INTERACTIONS * |
967 | **************************/ |
968 | |
969 | /* COULOMB ELECTROSTATICS */ |
970 | velec = qq23*rinv23; |
971 | felec = velec*rinvsq23; |
972 | |
973 | fscal = felec; |
974 | |
975 | /* Calculate temporary vectorial force */ |
976 | tx = fscal*dx23; |
977 | ty = fscal*dy23; |
978 | tz = fscal*dz23; |
979 | |
980 | /* Update vectorial force */ |
981 | fix2 += tx; |
982 | fiy2 += ty; |
983 | fiz2 += tz; |
984 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
985 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
986 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
987 | |
988 | /************************** |
989 | * CALCULATE INTERACTIONS * |
990 | **************************/ |
991 | |
992 | /* COULOMB ELECTROSTATICS */ |
993 | velec = qq31*rinv31; |
994 | felec = velec*rinvsq31; |
995 | |
996 | fscal = felec; |
997 | |
998 | /* Calculate temporary vectorial force */ |
999 | tx = fscal*dx31; |
1000 | ty = fscal*dy31; |
1001 | tz = fscal*dz31; |
1002 | |
1003 | /* Update vectorial force */ |
1004 | fix3 += tx; |
1005 | fiy3 += ty; |
1006 | fiz3 += tz; |
1007 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
1008 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
1009 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
1010 | |
1011 | /************************** |
1012 | * CALCULATE INTERACTIONS * |
1013 | **************************/ |
1014 | |
1015 | /* COULOMB ELECTROSTATICS */ |
1016 | velec = qq32*rinv32; |
1017 | felec = velec*rinvsq32; |
1018 | |
1019 | fscal = felec; |
1020 | |
1021 | /* Calculate temporary vectorial force */ |
1022 | tx = fscal*dx32; |
1023 | ty = fscal*dy32; |
1024 | tz = fscal*dz32; |
1025 | |
1026 | /* Update vectorial force */ |
1027 | fix3 += tx; |
1028 | fiy3 += ty; |
1029 | fiz3 += tz; |
1030 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
1031 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
1032 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
1033 | |
1034 | /************************** |
1035 | * CALCULATE INTERACTIONS * |
1036 | **************************/ |
1037 | |
1038 | /* COULOMB ELECTROSTATICS */ |
1039 | velec = qq33*rinv33; |
1040 | felec = velec*rinvsq33; |
1041 | |
1042 | fscal = felec; |
1043 | |
1044 | /* Calculate temporary vectorial force */ |
1045 | tx = fscal*dx33; |
1046 | ty = fscal*dy33; |
1047 | tz = fscal*dz33; |
1048 | |
1049 | /* Update vectorial force */ |
1050 | fix3 += tx; |
1051 | fiy3 += ty; |
1052 | fiz3 += tz; |
1053 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
1054 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
1055 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
1056 | |
1057 | /* Inner loop uses 261 flops */ |
1058 | } |
1059 | /* End of innermost loop */ |
1060 | |
1061 | tx = ty = tz = 0; |
1062 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
1063 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
1064 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
1065 | tx += fix0; |
1066 | ty += fiy0; |
1067 | tz += fiz0; |
1068 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
1069 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
1070 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
1071 | tx += fix1; |
1072 | ty += fiy1; |
1073 | tz += fiz1; |
1074 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
1075 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
1076 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
1077 | tx += fix2; |
1078 | ty += fiy2; |
1079 | tz += fiz2; |
1080 | f[i_coord_offset+DIM3*3+XX0] += fix3; |
1081 | f[i_coord_offset+DIM3*3+YY1] += fiy3; |
1082 | f[i_coord_offset+DIM3*3+ZZ2] += fiz3; |
1083 | tx += fix3; |
1084 | ty += fiy3; |
1085 | tz += fiz3; |
1086 | fshift[i_shift_offset+XX0] += tx; |
1087 | fshift[i_shift_offset+YY1] += ty; |
1088 | fshift[i_shift_offset+ZZ2] += tz; |
1089 | |
1090 | /* Increment number of inner iterations */ |
1091 | inneriter += j_index_end - j_index_start; |
1092 | |
1093 | /* Outer loop uses 39 flops */ |
1094 | } |
1095 | |
1096 | /* Increment number of outer iterations */ |
1097 | outeriter += nri; |
1098 | |
1099 | /* Update outer/inner flops */ |
1100 | |
1101 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*261)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4W4_F] += outeriter*39 + inneriter *261; |
1102 | } |