File: | gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwBhamSh_GeomW4W4_c.c |
Location: | line 765, column 5 |
Description: | Value stored to 'sh_vdw_invrcut6' 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 | * |
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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_ElecRFCut_VdwBhamSh_GeomW4W4_VF_c |
51 | * Electrostatics interaction: ReactionField |
52 | * VdW interaction: Buckingham |
53 | * Geometry: Water4-Water4 |
54 | * Calculate force/pot: PotentialAndForce |
55 | */ |
56 | void |
57 | nb_kernel_ElecRFCut_VdwBhamSh_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 | krf = fr->ic->k_rf; |
119 | krf2 = krf*2.0; |
120 | crf = fr->ic->c_rf; |
121 | nvdwtype = fr->ntype; |
122 | vdwparam = fr->nbfp; |
123 | vdwtype = mdatoms->typeA; |
124 | |
125 | /* Setup water-specific parameters */ |
126 | inr = nlist->iinr[0]; |
127 | iq1 = facel*charge[inr+1]; |
128 | iq2 = facel*charge[inr+2]; |
129 | iq3 = facel*charge[inr+3]; |
130 | vdwioffset0 = 3*nvdwtype*vdwtype[inr+0]; |
131 | |
132 | jq1 = charge[inr+1]; |
133 | jq2 = charge[inr+2]; |
134 | jq3 = charge[inr+3]; |
135 | vdwjidx0 = 3*vdwtype[inr+0]; |
136 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
137 | cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
138 | cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2]; |
139 | qq11 = iq1*jq1; |
140 | qq12 = iq1*jq2; |
141 | qq13 = iq1*jq3; |
142 | qq21 = iq2*jq1; |
143 | qq22 = iq2*jq2; |
144 | qq23 = iq2*jq3; |
145 | qq31 = iq3*jq1; |
146 | qq32 = iq3*jq2; |
147 | qq33 = iq3*jq3; |
148 | |
149 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
150 | rcutoff = fr->rcoulomb; |
151 | rcutoff2 = rcutoff*rcutoff; |
152 | |
153 | sh_vdw_invrcut6 = fr->ic->sh_invrc6; |
154 | rvdw = fr->rvdw; |
155 | |
156 | outeriter = 0; |
157 | inneriter = 0; |
158 | |
159 | /* Start outer loop over neighborlists */ |
160 | for(iidx=0; iidx<nri; iidx++) |
161 | { |
162 | /* Load shift vector for this list */ |
163 | i_shift_offset = DIM3*shiftidx[iidx]; |
164 | shX = shiftvec[i_shift_offset+XX0]; |
165 | shY = shiftvec[i_shift_offset+YY1]; |
166 | shZ = shiftvec[i_shift_offset+ZZ2]; |
167 | |
168 | /* Load limits for loop over neighbors */ |
169 | j_index_start = jindex[iidx]; |
170 | j_index_end = jindex[iidx+1]; |
171 | |
172 | /* Get outer coordinate index */ |
173 | inr = iinr[iidx]; |
174 | i_coord_offset = DIM3*inr; |
175 | |
176 | /* Load i particle coords and add shift vector */ |
177 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
178 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
179 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
180 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
181 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
182 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
183 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
184 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
185 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
186 | ix3 = shX + x[i_coord_offset+DIM3*3+XX0]; |
187 | iy3 = shY + x[i_coord_offset+DIM3*3+YY1]; |
188 | iz3 = shZ + x[i_coord_offset+DIM3*3+ZZ2]; |
189 | |
190 | fix0 = 0.0; |
191 | fiy0 = 0.0; |
192 | fiz0 = 0.0; |
193 | fix1 = 0.0; |
194 | fiy1 = 0.0; |
195 | fiz1 = 0.0; |
196 | fix2 = 0.0; |
197 | fiy2 = 0.0; |
198 | fiz2 = 0.0; |
199 | fix3 = 0.0; |
200 | fiy3 = 0.0; |
201 | fiz3 = 0.0; |
202 | |
203 | /* Reset potential sums */ |
204 | velecsum = 0.0; |
205 | vvdwsum = 0.0; |
206 | |
207 | /* Start inner kernel loop */ |
208 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
209 | { |
210 | /* Get j neighbor index, and coordinate index */ |
211 | jnr = jjnr[jidx]; |
212 | j_coord_offset = DIM3*jnr; |
213 | |
214 | /* load j atom coordinates */ |
215 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
216 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
217 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
218 | jx1 = x[j_coord_offset+DIM3*1+XX0]; |
219 | jy1 = x[j_coord_offset+DIM3*1+YY1]; |
220 | jz1 = x[j_coord_offset+DIM3*1+ZZ2]; |
221 | jx2 = x[j_coord_offset+DIM3*2+XX0]; |
222 | jy2 = x[j_coord_offset+DIM3*2+YY1]; |
223 | jz2 = x[j_coord_offset+DIM3*2+ZZ2]; |
224 | jx3 = x[j_coord_offset+DIM3*3+XX0]; |
225 | jy3 = x[j_coord_offset+DIM3*3+YY1]; |
226 | jz3 = x[j_coord_offset+DIM3*3+ZZ2]; |
227 | |
228 | /* Calculate displacement vector */ |
229 | dx00 = ix0 - jx0; |
230 | dy00 = iy0 - jy0; |
231 | dz00 = iz0 - jz0; |
232 | dx11 = ix1 - jx1; |
233 | dy11 = iy1 - jy1; |
234 | dz11 = iz1 - jz1; |
235 | dx12 = ix1 - jx2; |
236 | dy12 = iy1 - jy2; |
237 | dz12 = iz1 - jz2; |
238 | dx13 = ix1 - jx3; |
239 | dy13 = iy1 - jy3; |
240 | dz13 = iz1 - jz3; |
241 | dx21 = ix2 - jx1; |
242 | dy21 = iy2 - jy1; |
243 | dz21 = iz2 - jz1; |
244 | dx22 = ix2 - jx2; |
245 | dy22 = iy2 - jy2; |
246 | dz22 = iz2 - jz2; |
247 | dx23 = ix2 - jx3; |
248 | dy23 = iy2 - jy3; |
249 | dz23 = iz2 - jz3; |
250 | dx31 = ix3 - jx1; |
251 | dy31 = iy3 - jy1; |
252 | dz31 = iz3 - jz1; |
253 | dx32 = ix3 - jx2; |
254 | dy32 = iy3 - jy2; |
255 | dz32 = iz3 - jz2; |
256 | dx33 = ix3 - jx3; |
257 | dy33 = iy3 - jy3; |
258 | dz33 = iz3 - jz3; |
259 | |
260 | /* Calculate squared distance and things based on it */ |
261 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
262 | rsq11 = dx11*dx11+dy11*dy11+dz11*dz11; |
263 | rsq12 = dx12*dx12+dy12*dy12+dz12*dz12; |
264 | rsq13 = dx13*dx13+dy13*dy13+dz13*dz13; |
265 | rsq21 = dx21*dx21+dy21*dy21+dz21*dz21; |
266 | rsq22 = dx22*dx22+dy22*dy22+dz22*dz22; |
267 | rsq23 = dx23*dx23+dy23*dy23+dz23*dz23; |
268 | rsq31 = dx31*dx31+dy31*dy31+dz31*dz31; |
269 | rsq32 = dx32*dx32+dy32*dy32+dz32*dz32; |
270 | rsq33 = dx33*dx33+dy33*dy33+dz33*dz33; |
271 | |
272 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
273 | rinv11 = gmx_invsqrt(rsq11)gmx_software_invsqrt(rsq11); |
274 | rinv12 = gmx_invsqrt(rsq12)gmx_software_invsqrt(rsq12); |
275 | rinv13 = gmx_invsqrt(rsq13)gmx_software_invsqrt(rsq13); |
276 | rinv21 = gmx_invsqrt(rsq21)gmx_software_invsqrt(rsq21); |
277 | rinv22 = gmx_invsqrt(rsq22)gmx_software_invsqrt(rsq22); |
278 | rinv23 = gmx_invsqrt(rsq23)gmx_software_invsqrt(rsq23); |
279 | rinv31 = gmx_invsqrt(rsq31)gmx_software_invsqrt(rsq31); |
280 | rinv32 = gmx_invsqrt(rsq32)gmx_software_invsqrt(rsq32); |
281 | rinv33 = gmx_invsqrt(rsq33)gmx_software_invsqrt(rsq33); |
282 | |
283 | rinvsq00 = rinv00*rinv00; |
284 | rinvsq11 = rinv11*rinv11; |
285 | rinvsq12 = rinv12*rinv12; |
286 | rinvsq13 = rinv13*rinv13; |
287 | rinvsq21 = rinv21*rinv21; |
288 | rinvsq22 = rinv22*rinv22; |
289 | rinvsq23 = rinv23*rinv23; |
290 | rinvsq31 = rinv31*rinv31; |
291 | rinvsq32 = rinv32*rinv32; |
292 | rinvsq33 = rinv33*rinv33; |
293 | |
294 | /************************** |
295 | * CALCULATE INTERACTIONS * |
296 | **************************/ |
297 | |
298 | if (rsq00<rcutoff2) |
299 | { |
300 | |
301 | r00 = rsq00*rinv00; |
302 | |
303 | /* BUCKINGHAM DISPERSION/REPULSION */ |
304 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
305 | vvdw6 = c6_00*rinvsix; |
306 | br = cexp2_00*r00; |
307 | vvdwexp = cexp1_00*exp(-br); |
308 | vvdw = (vvdwexp-cexp1_00*exp(-cexp2_00*rvdw)) - (vvdw6 - c6_00*sh_vdw_invrcut6)*(1.0/6.0); |
309 | fvdw = (br*vvdwexp-vvdw6)*rinvsq00; |
310 | |
311 | /* Update potential sums from outer loop */ |
312 | vvdwsum += vvdw; |
313 | |
314 | fscal = fvdw; |
315 | |
316 | /* Calculate temporary vectorial force */ |
317 | tx = fscal*dx00; |
318 | ty = fscal*dy00; |
319 | tz = fscal*dz00; |
320 | |
321 | /* Update vectorial force */ |
322 | fix0 += tx; |
323 | fiy0 += ty; |
324 | fiz0 += tz; |
325 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
326 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
327 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
328 | |
329 | } |
330 | |
331 | /************************** |
332 | * CALCULATE INTERACTIONS * |
333 | **************************/ |
334 | |
335 | if (rsq11<rcutoff2) |
336 | { |
337 | |
338 | /* REACTION-FIELD ELECTROSTATICS */ |
339 | velec = qq11*(rinv11+krf*rsq11-crf); |
340 | felec = qq11*(rinv11*rinvsq11-krf2); |
341 | |
342 | /* Update potential sums from outer loop */ |
343 | velecsum += velec; |
344 | |
345 | fscal = felec; |
346 | |
347 | /* Calculate temporary vectorial force */ |
348 | tx = fscal*dx11; |
349 | ty = fscal*dy11; |
350 | tz = fscal*dz11; |
351 | |
352 | /* Update vectorial force */ |
353 | fix1 += tx; |
354 | fiy1 += ty; |
355 | fiz1 += tz; |
356 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
357 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
358 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
359 | |
360 | } |
361 | |
362 | /************************** |
363 | * CALCULATE INTERACTIONS * |
364 | **************************/ |
365 | |
366 | if (rsq12<rcutoff2) |
367 | { |
368 | |
369 | /* REACTION-FIELD ELECTROSTATICS */ |
370 | velec = qq12*(rinv12+krf*rsq12-crf); |
371 | felec = qq12*(rinv12*rinvsq12-krf2); |
372 | |
373 | /* Update potential sums from outer loop */ |
374 | velecsum += velec; |
375 | |
376 | fscal = felec; |
377 | |
378 | /* Calculate temporary vectorial force */ |
379 | tx = fscal*dx12; |
380 | ty = fscal*dy12; |
381 | tz = fscal*dz12; |
382 | |
383 | /* Update vectorial force */ |
384 | fix1 += tx; |
385 | fiy1 += ty; |
386 | fiz1 += tz; |
387 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
388 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
389 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
390 | |
391 | } |
392 | |
393 | /************************** |
394 | * CALCULATE INTERACTIONS * |
395 | **************************/ |
396 | |
397 | if (rsq13<rcutoff2) |
398 | { |
399 | |
400 | /* REACTION-FIELD ELECTROSTATICS */ |
401 | velec = qq13*(rinv13+krf*rsq13-crf); |
402 | felec = qq13*(rinv13*rinvsq13-krf2); |
403 | |
404 | /* Update potential sums from outer loop */ |
405 | velecsum += velec; |
406 | |
407 | fscal = felec; |
408 | |
409 | /* Calculate temporary vectorial force */ |
410 | tx = fscal*dx13; |
411 | ty = fscal*dy13; |
412 | tz = fscal*dz13; |
413 | |
414 | /* Update vectorial force */ |
415 | fix1 += tx; |
416 | fiy1 += ty; |
417 | fiz1 += tz; |
418 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
419 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
420 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
421 | |
422 | } |
423 | |
424 | /************************** |
425 | * CALCULATE INTERACTIONS * |
426 | **************************/ |
427 | |
428 | if (rsq21<rcutoff2) |
429 | { |
430 | |
431 | /* REACTION-FIELD ELECTROSTATICS */ |
432 | velec = qq21*(rinv21+krf*rsq21-crf); |
433 | felec = qq21*(rinv21*rinvsq21-krf2); |
434 | |
435 | /* Update potential sums from outer loop */ |
436 | velecsum += velec; |
437 | |
438 | fscal = felec; |
439 | |
440 | /* Calculate temporary vectorial force */ |
441 | tx = fscal*dx21; |
442 | ty = fscal*dy21; |
443 | tz = fscal*dz21; |
444 | |
445 | /* Update vectorial force */ |
446 | fix2 += tx; |
447 | fiy2 += ty; |
448 | fiz2 += tz; |
449 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
450 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
451 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
452 | |
453 | } |
454 | |
455 | /************************** |
456 | * CALCULATE INTERACTIONS * |
457 | **************************/ |
458 | |
459 | if (rsq22<rcutoff2) |
460 | { |
461 | |
462 | /* REACTION-FIELD ELECTROSTATICS */ |
463 | velec = qq22*(rinv22+krf*rsq22-crf); |
464 | felec = qq22*(rinv22*rinvsq22-krf2); |
465 | |
466 | /* Update potential sums from outer loop */ |
467 | velecsum += velec; |
468 | |
469 | fscal = felec; |
470 | |
471 | /* Calculate temporary vectorial force */ |
472 | tx = fscal*dx22; |
473 | ty = fscal*dy22; |
474 | tz = fscal*dz22; |
475 | |
476 | /* Update vectorial force */ |
477 | fix2 += tx; |
478 | fiy2 += ty; |
479 | fiz2 += tz; |
480 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
481 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
482 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
483 | |
484 | } |
485 | |
486 | /************************** |
487 | * CALCULATE INTERACTIONS * |
488 | **************************/ |
489 | |
490 | if (rsq23<rcutoff2) |
491 | { |
492 | |
493 | /* REACTION-FIELD ELECTROSTATICS */ |
494 | velec = qq23*(rinv23+krf*rsq23-crf); |
495 | felec = qq23*(rinv23*rinvsq23-krf2); |
496 | |
497 | /* Update potential sums from outer loop */ |
498 | velecsum += velec; |
499 | |
500 | fscal = felec; |
501 | |
502 | /* Calculate temporary vectorial force */ |
503 | tx = fscal*dx23; |
504 | ty = fscal*dy23; |
505 | tz = fscal*dz23; |
506 | |
507 | /* Update vectorial force */ |
508 | fix2 += tx; |
509 | fiy2 += ty; |
510 | fiz2 += tz; |
511 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
512 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
513 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
514 | |
515 | } |
516 | |
517 | /************************** |
518 | * CALCULATE INTERACTIONS * |
519 | **************************/ |
520 | |
521 | if (rsq31<rcutoff2) |
522 | { |
523 | |
524 | /* REACTION-FIELD ELECTROSTATICS */ |
525 | velec = qq31*(rinv31+krf*rsq31-crf); |
526 | felec = qq31*(rinv31*rinvsq31-krf2); |
527 | |
528 | /* Update potential sums from outer loop */ |
529 | velecsum += velec; |
530 | |
531 | fscal = felec; |
532 | |
533 | /* Calculate temporary vectorial force */ |
534 | tx = fscal*dx31; |
535 | ty = fscal*dy31; |
536 | tz = fscal*dz31; |
537 | |
538 | /* Update vectorial force */ |
539 | fix3 += tx; |
540 | fiy3 += ty; |
541 | fiz3 += tz; |
542 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
543 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
544 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
545 | |
546 | } |
547 | |
548 | /************************** |
549 | * CALCULATE INTERACTIONS * |
550 | **************************/ |
551 | |
552 | if (rsq32<rcutoff2) |
553 | { |
554 | |
555 | /* REACTION-FIELD ELECTROSTATICS */ |
556 | velec = qq32*(rinv32+krf*rsq32-crf); |
557 | felec = qq32*(rinv32*rinvsq32-krf2); |
558 | |
559 | /* Update potential sums from outer loop */ |
560 | velecsum += velec; |
561 | |
562 | fscal = felec; |
563 | |
564 | /* Calculate temporary vectorial force */ |
565 | tx = fscal*dx32; |
566 | ty = fscal*dy32; |
567 | tz = fscal*dz32; |
568 | |
569 | /* Update vectorial force */ |
570 | fix3 += tx; |
571 | fiy3 += ty; |
572 | fiz3 += tz; |
573 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
574 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
575 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
576 | |
577 | } |
578 | |
579 | /************************** |
580 | * CALCULATE INTERACTIONS * |
581 | **************************/ |
582 | |
583 | if (rsq33<rcutoff2) |
584 | { |
585 | |
586 | /* REACTION-FIELD ELECTROSTATICS */ |
587 | velec = qq33*(rinv33+krf*rsq33-crf); |
588 | felec = qq33*(rinv33*rinvsq33-krf2); |
589 | |
590 | /* Update potential sums from outer loop */ |
591 | velecsum += velec; |
592 | |
593 | fscal = felec; |
594 | |
595 | /* Calculate temporary vectorial force */ |
596 | tx = fscal*dx33; |
597 | ty = fscal*dy33; |
598 | tz = fscal*dz33; |
599 | |
600 | /* Update vectorial force */ |
601 | fix3 += tx; |
602 | fiy3 += ty; |
603 | fiz3 += tz; |
604 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
605 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
606 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
607 | |
608 | } |
609 | |
610 | /* Inner loop uses 371 flops */ |
611 | } |
612 | /* End of innermost loop */ |
613 | |
614 | tx = ty = tz = 0; |
615 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
616 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
617 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
618 | tx += fix0; |
619 | ty += fiy0; |
620 | tz += fiz0; |
621 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
622 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
623 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
624 | tx += fix1; |
625 | ty += fiy1; |
626 | tz += fiz1; |
627 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
628 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
629 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
630 | tx += fix2; |
631 | ty += fiy2; |
632 | tz += fiz2; |
633 | f[i_coord_offset+DIM3*3+XX0] += fix3; |
634 | f[i_coord_offset+DIM3*3+YY1] += fiy3; |
635 | f[i_coord_offset+DIM3*3+ZZ2] += fiz3; |
636 | tx += fix3; |
637 | ty += fiy3; |
638 | tz += fiz3; |
639 | fshift[i_shift_offset+XX0] += tx; |
640 | fshift[i_shift_offset+YY1] += ty; |
641 | fshift[i_shift_offset+ZZ2] += tz; |
642 | |
643 | ggid = gid[iidx]; |
644 | /* Update potential energies */ |
645 | kernel_data->energygrp_elec[ggid] += velecsum; |
646 | kernel_data->energygrp_vdw[ggid] += vvdwsum; |
647 | |
648 | /* Increment number of inner iterations */ |
649 | inneriter += j_index_end - j_index_start; |
650 | |
651 | /* Outer loop uses 41 flops */ |
652 | } |
653 | |
654 | /* Increment number of outer iterations */ |
655 | outeriter += nri; |
656 | |
657 | /* Update outer/inner flops */ |
658 | |
659 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*371)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4W4_VF] += outeriter*41 + inneriter*371; |
660 | } |
661 | /* |
662 | * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwBhamSh_GeomW4W4_F_c |
663 | * Electrostatics interaction: ReactionField |
664 | * VdW interaction: Buckingham |
665 | * Geometry: Water4-Water4 |
666 | * Calculate force/pot: Force |
667 | */ |
668 | void |
669 | nb_kernel_ElecRFCut_VdwBhamSh_GeomW4W4_F_c |
670 | (t_nblist * gmx_restrict__restrict nlist, |
671 | rvec * gmx_restrict__restrict xx, |
672 | rvec * gmx_restrict__restrict ff, |
673 | t_forcerec * gmx_restrict__restrict fr, |
674 | t_mdatoms * gmx_restrict__restrict mdatoms, |
675 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
676 | t_nrnb * gmx_restrict__restrict nrnb) |
677 | { |
678 | int i_shift_offset,i_coord_offset,j_coord_offset; |
679 | int j_index_start,j_index_end; |
680 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
681 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
682 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
683 | real *shiftvec,*fshift,*x,*f; |
684 | int vdwioffset0; |
685 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
686 | int vdwioffset1; |
687 | real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
688 | int vdwioffset2; |
689 | real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
690 | int vdwioffset3; |
691 | real ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
692 | int vdwjidx0; |
693 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
694 | int vdwjidx1; |
695 | real jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
696 | int vdwjidx2; |
697 | real jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
698 | int vdwjidx3; |
699 | real jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3; |
700 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
701 | real dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11; |
702 | real dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12; |
703 | real dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13; |
704 | real dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21; |
705 | real dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22; |
706 | real dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23; |
707 | real dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31; |
708 | real dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32; |
709 | real dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33; |
710 | real velec,felec,velecsum,facel,crf,krf,krf2; |
711 | real *charge; |
712 | int nvdwtype; |
713 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
714 | int *vdwtype; |
715 | real *vdwparam; |
716 | |
717 | x = xx[0]; |
718 | f = ff[0]; |
719 | |
720 | nri = nlist->nri; |
721 | iinr = nlist->iinr; |
722 | jindex = nlist->jindex; |
723 | jjnr = nlist->jjnr; |
724 | shiftidx = nlist->shift; |
725 | gid = nlist->gid; |
726 | shiftvec = fr->shift_vec[0]; |
727 | fshift = fr->fshift[0]; |
728 | facel = fr->epsfac; |
729 | charge = mdatoms->chargeA; |
730 | krf = fr->ic->k_rf; |
731 | krf2 = krf*2.0; |
732 | crf = fr->ic->c_rf; |
733 | nvdwtype = fr->ntype; |
734 | vdwparam = fr->nbfp; |
735 | vdwtype = mdatoms->typeA; |
736 | |
737 | /* Setup water-specific parameters */ |
738 | inr = nlist->iinr[0]; |
739 | iq1 = facel*charge[inr+1]; |
740 | iq2 = facel*charge[inr+2]; |
741 | iq3 = facel*charge[inr+3]; |
742 | vdwioffset0 = 3*nvdwtype*vdwtype[inr+0]; |
743 | |
744 | jq1 = charge[inr+1]; |
745 | jq2 = charge[inr+2]; |
746 | jq3 = charge[inr+3]; |
747 | vdwjidx0 = 3*vdwtype[inr+0]; |
748 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
749 | cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
750 | cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2]; |
751 | qq11 = iq1*jq1; |
752 | qq12 = iq1*jq2; |
753 | qq13 = iq1*jq3; |
754 | qq21 = iq2*jq1; |
755 | qq22 = iq2*jq2; |
756 | qq23 = iq2*jq3; |
757 | qq31 = iq3*jq1; |
758 | qq32 = iq3*jq2; |
759 | qq33 = iq3*jq3; |
760 | |
761 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
762 | rcutoff = fr->rcoulomb; |
763 | rcutoff2 = rcutoff*rcutoff; |
764 | |
765 | sh_vdw_invrcut6 = fr->ic->sh_invrc6; |
Value stored to 'sh_vdw_invrcut6' is never read | |
766 | rvdw = fr->rvdw; |
767 | |
768 | outeriter = 0; |
769 | inneriter = 0; |
770 | |
771 | /* Start outer loop over neighborlists */ |
772 | for(iidx=0; iidx<nri; iidx++) |
773 | { |
774 | /* Load shift vector for this list */ |
775 | i_shift_offset = DIM3*shiftidx[iidx]; |
776 | shX = shiftvec[i_shift_offset+XX0]; |
777 | shY = shiftvec[i_shift_offset+YY1]; |
778 | shZ = shiftvec[i_shift_offset+ZZ2]; |
779 | |
780 | /* Load limits for loop over neighbors */ |
781 | j_index_start = jindex[iidx]; |
782 | j_index_end = jindex[iidx+1]; |
783 | |
784 | /* Get outer coordinate index */ |
785 | inr = iinr[iidx]; |
786 | i_coord_offset = DIM3*inr; |
787 | |
788 | /* Load i particle coords and add shift vector */ |
789 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
790 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
791 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
792 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
793 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
794 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
795 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
796 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
797 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
798 | ix3 = shX + x[i_coord_offset+DIM3*3+XX0]; |
799 | iy3 = shY + x[i_coord_offset+DIM3*3+YY1]; |
800 | iz3 = shZ + x[i_coord_offset+DIM3*3+ZZ2]; |
801 | |
802 | fix0 = 0.0; |
803 | fiy0 = 0.0; |
804 | fiz0 = 0.0; |
805 | fix1 = 0.0; |
806 | fiy1 = 0.0; |
807 | fiz1 = 0.0; |
808 | fix2 = 0.0; |
809 | fiy2 = 0.0; |
810 | fiz2 = 0.0; |
811 | fix3 = 0.0; |
812 | fiy3 = 0.0; |
813 | fiz3 = 0.0; |
814 | |
815 | /* Start inner kernel loop */ |
816 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
817 | { |
818 | /* Get j neighbor index, and coordinate index */ |
819 | jnr = jjnr[jidx]; |
820 | j_coord_offset = DIM3*jnr; |
821 | |
822 | /* load j atom coordinates */ |
823 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
824 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
825 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
826 | jx1 = x[j_coord_offset+DIM3*1+XX0]; |
827 | jy1 = x[j_coord_offset+DIM3*1+YY1]; |
828 | jz1 = x[j_coord_offset+DIM3*1+ZZ2]; |
829 | jx2 = x[j_coord_offset+DIM3*2+XX0]; |
830 | jy2 = x[j_coord_offset+DIM3*2+YY1]; |
831 | jz2 = x[j_coord_offset+DIM3*2+ZZ2]; |
832 | jx3 = x[j_coord_offset+DIM3*3+XX0]; |
833 | jy3 = x[j_coord_offset+DIM3*3+YY1]; |
834 | jz3 = x[j_coord_offset+DIM3*3+ZZ2]; |
835 | |
836 | /* Calculate displacement vector */ |
837 | dx00 = ix0 - jx0; |
838 | dy00 = iy0 - jy0; |
839 | dz00 = iz0 - jz0; |
840 | dx11 = ix1 - jx1; |
841 | dy11 = iy1 - jy1; |
842 | dz11 = iz1 - jz1; |
843 | dx12 = ix1 - jx2; |
844 | dy12 = iy1 - jy2; |
845 | dz12 = iz1 - jz2; |
846 | dx13 = ix1 - jx3; |
847 | dy13 = iy1 - jy3; |
848 | dz13 = iz1 - jz3; |
849 | dx21 = ix2 - jx1; |
850 | dy21 = iy2 - jy1; |
851 | dz21 = iz2 - jz1; |
852 | dx22 = ix2 - jx2; |
853 | dy22 = iy2 - jy2; |
854 | dz22 = iz2 - jz2; |
855 | dx23 = ix2 - jx3; |
856 | dy23 = iy2 - jy3; |
857 | dz23 = iz2 - jz3; |
858 | dx31 = ix3 - jx1; |
859 | dy31 = iy3 - jy1; |
860 | dz31 = iz3 - jz1; |
861 | dx32 = ix3 - jx2; |
862 | dy32 = iy3 - jy2; |
863 | dz32 = iz3 - jz2; |
864 | dx33 = ix3 - jx3; |
865 | dy33 = iy3 - jy3; |
866 | dz33 = iz3 - jz3; |
867 | |
868 | /* Calculate squared distance and things based on it */ |
869 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
870 | rsq11 = dx11*dx11+dy11*dy11+dz11*dz11; |
871 | rsq12 = dx12*dx12+dy12*dy12+dz12*dz12; |
872 | rsq13 = dx13*dx13+dy13*dy13+dz13*dz13; |
873 | rsq21 = dx21*dx21+dy21*dy21+dz21*dz21; |
874 | rsq22 = dx22*dx22+dy22*dy22+dz22*dz22; |
875 | rsq23 = dx23*dx23+dy23*dy23+dz23*dz23; |
876 | rsq31 = dx31*dx31+dy31*dy31+dz31*dz31; |
877 | rsq32 = dx32*dx32+dy32*dy32+dz32*dz32; |
878 | rsq33 = dx33*dx33+dy33*dy33+dz33*dz33; |
879 | |
880 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
881 | rinv11 = gmx_invsqrt(rsq11)gmx_software_invsqrt(rsq11); |
882 | rinv12 = gmx_invsqrt(rsq12)gmx_software_invsqrt(rsq12); |
883 | rinv13 = gmx_invsqrt(rsq13)gmx_software_invsqrt(rsq13); |
884 | rinv21 = gmx_invsqrt(rsq21)gmx_software_invsqrt(rsq21); |
885 | rinv22 = gmx_invsqrt(rsq22)gmx_software_invsqrt(rsq22); |
886 | rinv23 = gmx_invsqrt(rsq23)gmx_software_invsqrt(rsq23); |
887 | rinv31 = gmx_invsqrt(rsq31)gmx_software_invsqrt(rsq31); |
888 | rinv32 = gmx_invsqrt(rsq32)gmx_software_invsqrt(rsq32); |
889 | rinv33 = gmx_invsqrt(rsq33)gmx_software_invsqrt(rsq33); |
890 | |
891 | rinvsq00 = rinv00*rinv00; |
892 | rinvsq11 = rinv11*rinv11; |
893 | rinvsq12 = rinv12*rinv12; |
894 | rinvsq13 = rinv13*rinv13; |
895 | rinvsq21 = rinv21*rinv21; |
896 | rinvsq22 = rinv22*rinv22; |
897 | rinvsq23 = rinv23*rinv23; |
898 | rinvsq31 = rinv31*rinv31; |
899 | rinvsq32 = rinv32*rinv32; |
900 | rinvsq33 = rinv33*rinv33; |
901 | |
902 | /************************** |
903 | * CALCULATE INTERACTIONS * |
904 | **************************/ |
905 | |
906 | if (rsq00<rcutoff2) |
907 | { |
908 | |
909 | r00 = rsq00*rinv00; |
910 | |
911 | /* BUCKINGHAM DISPERSION/REPULSION */ |
912 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
913 | vvdw6 = c6_00*rinvsix; |
914 | br = cexp2_00*r00; |
915 | vvdwexp = cexp1_00*exp(-br); |
916 | fvdw = (br*vvdwexp-vvdw6)*rinvsq00; |
917 | |
918 | fscal = fvdw; |
919 | |
920 | /* Calculate temporary vectorial force */ |
921 | tx = fscal*dx00; |
922 | ty = fscal*dy00; |
923 | tz = fscal*dz00; |
924 | |
925 | /* Update vectorial force */ |
926 | fix0 += tx; |
927 | fiy0 += ty; |
928 | fiz0 += tz; |
929 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
930 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
931 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
932 | |
933 | } |
934 | |
935 | /************************** |
936 | * CALCULATE INTERACTIONS * |
937 | **************************/ |
938 | |
939 | if (rsq11<rcutoff2) |
940 | { |
941 | |
942 | /* REACTION-FIELD ELECTROSTATICS */ |
943 | felec = qq11*(rinv11*rinvsq11-krf2); |
944 | |
945 | fscal = felec; |
946 | |
947 | /* Calculate temporary vectorial force */ |
948 | tx = fscal*dx11; |
949 | ty = fscal*dy11; |
950 | tz = fscal*dz11; |
951 | |
952 | /* Update vectorial force */ |
953 | fix1 += tx; |
954 | fiy1 += ty; |
955 | fiz1 += tz; |
956 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
957 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
958 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
959 | |
960 | } |
961 | |
962 | /************************** |
963 | * CALCULATE INTERACTIONS * |
964 | **************************/ |
965 | |
966 | if (rsq12<rcutoff2) |
967 | { |
968 | |
969 | /* REACTION-FIELD ELECTROSTATICS */ |
970 | felec = qq12*(rinv12*rinvsq12-krf2); |
971 | |
972 | fscal = felec; |
973 | |
974 | /* Calculate temporary vectorial force */ |
975 | tx = fscal*dx12; |
976 | ty = fscal*dy12; |
977 | tz = fscal*dz12; |
978 | |
979 | /* Update vectorial force */ |
980 | fix1 += tx; |
981 | fiy1 += ty; |
982 | fiz1 += tz; |
983 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
984 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
985 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
986 | |
987 | } |
988 | |
989 | /************************** |
990 | * CALCULATE INTERACTIONS * |
991 | **************************/ |
992 | |
993 | if (rsq13<rcutoff2) |
994 | { |
995 | |
996 | /* REACTION-FIELD ELECTROSTATICS */ |
997 | felec = qq13*(rinv13*rinvsq13-krf2); |
998 | |
999 | fscal = felec; |
1000 | |
1001 | /* Calculate temporary vectorial force */ |
1002 | tx = fscal*dx13; |
1003 | ty = fscal*dy13; |
1004 | tz = fscal*dz13; |
1005 | |
1006 | /* Update vectorial force */ |
1007 | fix1 += tx; |
1008 | fiy1 += ty; |
1009 | fiz1 += tz; |
1010 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
1011 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
1012 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
1013 | |
1014 | } |
1015 | |
1016 | /************************** |
1017 | * CALCULATE INTERACTIONS * |
1018 | **************************/ |
1019 | |
1020 | if (rsq21<rcutoff2) |
1021 | { |
1022 | |
1023 | /* REACTION-FIELD ELECTROSTATICS */ |
1024 | felec = qq21*(rinv21*rinvsq21-krf2); |
1025 | |
1026 | fscal = felec; |
1027 | |
1028 | /* Calculate temporary vectorial force */ |
1029 | tx = fscal*dx21; |
1030 | ty = fscal*dy21; |
1031 | tz = fscal*dz21; |
1032 | |
1033 | /* Update vectorial force */ |
1034 | fix2 += tx; |
1035 | fiy2 += ty; |
1036 | fiz2 += tz; |
1037 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
1038 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
1039 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
1040 | |
1041 | } |
1042 | |
1043 | /************************** |
1044 | * CALCULATE INTERACTIONS * |
1045 | **************************/ |
1046 | |
1047 | if (rsq22<rcutoff2) |
1048 | { |
1049 | |
1050 | /* REACTION-FIELD ELECTROSTATICS */ |
1051 | felec = qq22*(rinv22*rinvsq22-krf2); |
1052 | |
1053 | fscal = felec; |
1054 | |
1055 | /* Calculate temporary vectorial force */ |
1056 | tx = fscal*dx22; |
1057 | ty = fscal*dy22; |
1058 | tz = fscal*dz22; |
1059 | |
1060 | /* Update vectorial force */ |
1061 | fix2 += tx; |
1062 | fiy2 += ty; |
1063 | fiz2 += tz; |
1064 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
1065 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
1066 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
1067 | |
1068 | } |
1069 | |
1070 | /************************** |
1071 | * CALCULATE INTERACTIONS * |
1072 | **************************/ |
1073 | |
1074 | if (rsq23<rcutoff2) |
1075 | { |
1076 | |
1077 | /* REACTION-FIELD ELECTROSTATICS */ |
1078 | felec = qq23*(rinv23*rinvsq23-krf2); |
1079 | |
1080 | fscal = felec; |
1081 | |
1082 | /* Calculate temporary vectorial force */ |
1083 | tx = fscal*dx23; |
1084 | ty = fscal*dy23; |
1085 | tz = fscal*dz23; |
1086 | |
1087 | /* Update vectorial force */ |
1088 | fix2 += tx; |
1089 | fiy2 += ty; |
1090 | fiz2 += tz; |
1091 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
1092 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
1093 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
1094 | |
1095 | } |
1096 | |
1097 | /************************** |
1098 | * CALCULATE INTERACTIONS * |
1099 | **************************/ |
1100 | |
1101 | if (rsq31<rcutoff2) |
1102 | { |
1103 | |
1104 | /* REACTION-FIELD ELECTROSTATICS */ |
1105 | felec = qq31*(rinv31*rinvsq31-krf2); |
1106 | |
1107 | fscal = felec; |
1108 | |
1109 | /* Calculate temporary vectorial force */ |
1110 | tx = fscal*dx31; |
1111 | ty = fscal*dy31; |
1112 | tz = fscal*dz31; |
1113 | |
1114 | /* Update vectorial force */ |
1115 | fix3 += tx; |
1116 | fiy3 += ty; |
1117 | fiz3 += tz; |
1118 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
1119 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
1120 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
1121 | |
1122 | } |
1123 | |
1124 | /************************** |
1125 | * CALCULATE INTERACTIONS * |
1126 | **************************/ |
1127 | |
1128 | if (rsq32<rcutoff2) |
1129 | { |
1130 | |
1131 | /* REACTION-FIELD ELECTROSTATICS */ |
1132 | felec = qq32*(rinv32*rinvsq32-krf2); |
1133 | |
1134 | fscal = felec; |
1135 | |
1136 | /* Calculate temporary vectorial force */ |
1137 | tx = fscal*dx32; |
1138 | ty = fscal*dy32; |
1139 | tz = fscal*dz32; |
1140 | |
1141 | /* Update vectorial force */ |
1142 | fix3 += tx; |
1143 | fiy3 += ty; |
1144 | fiz3 += tz; |
1145 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
1146 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
1147 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
1148 | |
1149 | } |
1150 | |
1151 | /************************** |
1152 | * CALCULATE INTERACTIONS * |
1153 | **************************/ |
1154 | |
1155 | if (rsq33<rcutoff2) |
1156 | { |
1157 | |
1158 | /* REACTION-FIELD ELECTROSTATICS */ |
1159 | felec = qq33*(rinv33*rinvsq33-krf2); |
1160 | |
1161 | fscal = felec; |
1162 | |
1163 | /* Calculate temporary vectorial force */ |
1164 | tx = fscal*dx33; |
1165 | ty = fscal*dy33; |
1166 | tz = fscal*dz33; |
1167 | |
1168 | /* Update vectorial force */ |
1169 | fix3 += tx; |
1170 | fiy3 += ty; |
1171 | fiz3 += tz; |
1172 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
1173 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
1174 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
1175 | |
1176 | } |
1177 | |
1178 | /* Inner loop uses 292 flops */ |
1179 | } |
1180 | /* End of innermost loop */ |
1181 | |
1182 | tx = ty = tz = 0; |
1183 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
1184 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
1185 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
1186 | tx += fix0; |
1187 | ty += fiy0; |
1188 | tz += fiz0; |
1189 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
1190 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
1191 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
1192 | tx += fix1; |
1193 | ty += fiy1; |
1194 | tz += fiz1; |
1195 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
1196 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
1197 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
1198 | tx += fix2; |
1199 | ty += fiy2; |
1200 | tz += fiz2; |
1201 | f[i_coord_offset+DIM3*3+XX0] += fix3; |
1202 | f[i_coord_offset+DIM3*3+YY1] += fiy3; |
1203 | f[i_coord_offset+DIM3*3+ZZ2] += fiz3; |
1204 | tx += fix3; |
1205 | ty += fiy3; |
1206 | tz += fiz3; |
1207 | fshift[i_shift_offset+XX0] += tx; |
1208 | fshift[i_shift_offset+YY1] += ty; |
1209 | fshift[i_shift_offset+ZZ2] += tz; |
1210 | |
1211 | /* Increment number of inner iterations */ |
1212 | inneriter += j_index_end - j_index_start; |
1213 | |
1214 | /* Outer loop uses 39 flops */ |
1215 | } |
1216 | |
1217 | /* Increment number of outer iterations */ |
1218 | outeriter += nri; |
1219 | |
1220 | /* Update outer/inner flops */ |
1221 | |
1222 | 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; |
1223 | } |