File: | gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCoul_VdwBham_GeomW3W3_c.c |
Location: | line 613, 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_GeomW3W3_VF_c |
51 | * Electrostatics interaction: Coulomb |
52 | * VdW interaction: Buckingham |
53 | * Geometry: Water3-Water3 |
54 | * Calculate force/pot: PotentialAndForce |
55 | */ |
56 | void |
57 | nb_kernel_ElecCoul_VdwBham_GeomW3W3_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 vdwjidx0; |
79 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
80 | int vdwjidx1; |
81 | real jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
82 | int vdwjidx2; |
83 | real jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
84 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
85 | real dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01; |
86 | real dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02; |
87 | real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10; |
88 | real dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11; |
89 | real dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12; |
90 | real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20; |
91 | real dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21; |
92 | real dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22; |
93 | real velec,felec,velecsum,facel,crf,krf,krf2; |
94 | real *charge; |
95 | int nvdwtype; |
96 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
97 | int *vdwtype; |
98 | real *vdwparam; |
99 | |
100 | x = xx[0]; |
101 | f = ff[0]; |
102 | |
103 | nri = nlist->nri; |
104 | iinr = nlist->iinr; |
105 | jindex = nlist->jindex; |
106 | jjnr = nlist->jjnr; |
107 | shiftidx = nlist->shift; |
108 | gid = nlist->gid; |
109 | shiftvec = fr->shift_vec[0]; |
110 | fshift = fr->fshift[0]; |
111 | facel = fr->epsfac; |
112 | charge = mdatoms->chargeA; |
113 | nvdwtype = fr->ntype; |
114 | vdwparam = fr->nbfp; |
115 | vdwtype = mdatoms->typeA; |
116 | |
117 | /* Setup water-specific parameters */ |
118 | inr = nlist->iinr[0]; |
119 | iq0 = facel*charge[inr+0]; |
120 | iq1 = facel*charge[inr+1]; |
121 | iq2 = facel*charge[inr+2]; |
122 | vdwioffset0 = 3*nvdwtype*vdwtype[inr+0]; |
123 | |
124 | jq0 = charge[inr+0]; |
125 | jq1 = charge[inr+1]; |
126 | jq2 = charge[inr+2]; |
127 | vdwjidx0 = 3*vdwtype[inr+0]; |
128 | qq00 = iq0*jq0; |
129 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
130 | cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
131 | cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2]; |
132 | qq01 = iq0*jq1; |
133 | qq02 = iq0*jq2; |
134 | qq10 = iq1*jq0; |
135 | qq11 = iq1*jq1; |
136 | qq12 = iq1*jq2; |
137 | qq20 = iq2*jq0; |
138 | qq21 = iq2*jq1; |
139 | qq22 = iq2*jq2; |
140 | |
141 | outeriter = 0; |
142 | inneriter = 0; |
143 | |
144 | /* Start outer loop over neighborlists */ |
145 | for(iidx=0; iidx<nri; iidx++) |
146 | { |
147 | /* Load shift vector for this list */ |
148 | i_shift_offset = DIM3*shiftidx[iidx]; |
149 | shX = shiftvec[i_shift_offset+XX0]; |
150 | shY = shiftvec[i_shift_offset+YY1]; |
151 | shZ = shiftvec[i_shift_offset+ZZ2]; |
152 | |
153 | /* Load limits for loop over neighbors */ |
154 | j_index_start = jindex[iidx]; |
155 | j_index_end = jindex[iidx+1]; |
156 | |
157 | /* Get outer coordinate index */ |
158 | inr = iinr[iidx]; |
159 | i_coord_offset = DIM3*inr; |
160 | |
161 | /* Load i particle coords and add shift vector */ |
162 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
163 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
164 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
165 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
166 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
167 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
168 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
169 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
170 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
171 | |
172 | fix0 = 0.0; |
173 | fiy0 = 0.0; |
174 | fiz0 = 0.0; |
175 | fix1 = 0.0; |
176 | fiy1 = 0.0; |
177 | fiz1 = 0.0; |
178 | fix2 = 0.0; |
179 | fiy2 = 0.0; |
180 | fiz2 = 0.0; |
181 | |
182 | /* Reset potential sums */ |
183 | velecsum = 0.0; |
184 | vvdwsum = 0.0; |
185 | |
186 | /* Start inner kernel loop */ |
187 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
188 | { |
189 | /* Get j neighbor index, and coordinate index */ |
190 | jnr = jjnr[jidx]; |
191 | j_coord_offset = DIM3*jnr; |
192 | |
193 | /* load j atom coordinates */ |
194 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
195 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
196 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
197 | jx1 = x[j_coord_offset+DIM3*1+XX0]; |
198 | jy1 = x[j_coord_offset+DIM3*1+YY1]; |
199 | jz1 = x[j_coord_offset+DIM3*1+ZZ2]; |
200 | jx2 = x[j_coord_offset+DIM3*2+XX0]; |
201 | jy2 = x[j_coord_offset+DIM3*2+YY1]; |
202 | jz2 = x[j_coord_offset+DIM3*2+ZZ2]; |
203 | |
204 | /* Calculate displacement vector */ |
205 | dx00 = ix0 - jx0; |
206 | dy00 = iy0 - jy0; |
207 | dz00 = iz0 - jz0; |
208 | dx01 = ix0 - jx1; |
209 | dy01 = iy0 - jy1; |
210 | dz01 = iz0 - jz1; |
211 | dx02 = ix0 - jx2; |
212 | dy02 = iy0 - jy2; |
213 | dz02 = iz0 - jz2; |
214 | dx10 = ix1 - jx0; |
215 | dy10 = iy1 - jy0; |
216 | dz10 = iz1 - jz0; |
217 | dx11 = ix1 - jx1; |
218 | dy11 = iy1 - jy1; |
219 | dz11 = iz1 - jz1; |
220 | dx12 = ix1 - jx2; |
221 | dy12 = iy1 - jy2; |
222 | dz12 = iz1 - jz2; |
223 | dx20 = ix2 - jx0; |
224 | dy20 = iy2 - jy0; |
225 | dz20 = iz2 - jz0; |
226 | dx21 = ix2 - jx1; |
227 | dy21 = iy2 - jy1; |
228 | dz21 = iz2 - jz1; |
229 | dx22 = ix2 - jx2; |
230 | dy22 = iy2 - jy2; |
231 | dz22 = iz2 - jz2; |
232 | |
233 | /* Calculate squared distance and things based on it */ |
234 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
235 | rsq01 = dx01*dx01+dy01*dy01+dz01*dz01; |
236 | rsq02 = dx02*dx02+dy02*dy02+dz02*dz02; |
237 | rsq10 = dx10*dx10+dy10*dy10+dz10*dz10; |
238 | rsq11 = dx11*dx11+dy11*dy11+dz11*dz11; |
239 | rsq12 = dx12*dx12+dy12*dy12+dz12*dz12; |
240 | rsq20 = dx20*dx20+dy20*dy20+dz20*dz20; |
241 | rsq21 = dx21*dx21+dy21*dy21+dz21*dz21; |
242 | rsq22 = dx22*dx22+dy22*dy22+dz22*dz22; |
243 | |
244 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
245 | rinv01 = gmx_invsqrt(rsq01)gmx_software_invsqrt(rsq01); |
246 | rinv02 = gmx_invsqrt(rsq02)gmx_software_invsqrt(rsq02); |
247 | rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10); |
248 | rinv11 = gmx_invsqrt(rsq11)gmx_software_invsqrt(rsq11); |
249 | rinv12 = gmx_invsqrt(rsq12)gmx_software_invsqrt(rsq12); |
250 | rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20); |
251 | rinv21 = gmx_invsqrt(rsq21)gmx_software_invsqrt(rsq21); |
252 | rinv22 = gmx_invsqrt(rsq22)gmx_software_invsqrt(rsq22); |
253 | |
254 | rinvsq00 = rinv00*rinv00; |
255 | rinvsq01 = rinv01*rinv01; |
256 | rinvsq02 = rinv02*rinv02; |
257 | rinvsq10 = rinv10*rinv10; |
258 | rinvsq11 = rinv11*rinv11; |
259 | rinvsq12 = rinv12*rinv12; |
260 | rinvsq20 = rinv20*rinv20; |
261 | rinvsq21 = rinv21*rinv21; |
262 | rinvsq22 = rinv22*rinv22; |
263 | |
264 | /************************** |
265 | * CALCULATE INTERACTIONS * |
266 | **************************/ |
267 | |
268 | r00 = rsq00*rinv00; |
269 | |
270 | /* COULOMB ELECTROSTATICS */ |
271 | velec = qq00*rinv00; |
272 | felec = velec*rinvsq00; |
273 | |
274 | /* BUCKINGHAM DISPERSION/REPULSION */ |
275 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
276 | vvdw6 = c6_00*rinvsix; |
277 | br = cexp2_00*r00; |
278 | vvdwexp = cexp1_00*exp(-br); |
279 | vvdw = vvdwexp - vvdw6*(1.0/6.0); |
280 | fvdw = (br*vvdwexp-vvdw6)*rinvsq00; |
281 | |
282 | /* Update potential sums from outer loop */ |
283 | velecsum += velec; |
284 | vvdwsum += vvdw; |
285 | |
286 | fscal = felec+fvdw; |
287 | |
288 | /* Calculate temporary vectorial force */ |
289 | tx = fscal*dx00; |
290 | ty = fscal*dy00; |
291 | tz = fscal*dz00; |
292 | |
293 | /* Update vectorial force */ |
294 | fix0 += tx; |
295 | fiy0 += ty; |
296 | fiz0 += tz; |
297 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
298 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
299 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
300 | |
301 | /************************** |
302 | * CALCULATE INTERACTIONS * |
303 | **************************/ |
304 | |
305 | /* COULOMB ELECTROSTATICS */ |
306 | velec = qq01*rinv01; |
307 | felec = velec*rinvsq01; |
308 | |
309 | /* Update potential sums from outer loop */ |
310 | velecsum += velec; |
311 | |
312 | fscal = felec; |
313 | |
314 | /* Calculate temporary vectorial force */ |
315 | tx = fscal*dx01; |
316 | ty = fscal*dy01; |
317 | tz = fscal*dz01; |
318 | |
319 | /* Update vectorial force */ |
320 | fix0 += tx; |
321 | fiy0 += ty; |
322 | fiz0 += tz; |
323 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
324 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
325 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
326 | |
327 | /************************** |
328 | * CALCULATE INTERACTIONS * |
329 | **************************/ |
330 | |
331 | /* COULOMB ELECTROSTATICS */ |
332 | velec = qq02*rinv02; |
333 | felec = velec*rinvsq02; |
334 | |
335 | /* Update potential sums from outer loop */ |
336 | velecsum += velec; |
337 | |
338 | fscal = felec; |
339 | |
340 | /* Calculate temporary vectorial force */ |
341 | tx = fscal*dx02; |
342 | ty = fscal*dy02; |
343 | tz = fscal*dz02; |
344 | |
345 | /* Update vectorial force */ |
346 | fix0 += tx; |
347 | fiy0 += ty; |
348 | fiz0 += tz; |
349 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
350 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
351 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
352 | |
353 | /************************** |
354 | * CALCULATE INTERACTIONS * |
355 | **************************/ |
356 | |
357 | /* COULOMB ELECTROSTATICS */ |
358 | velec = qq10*rinv10; |
359 | felec = velec*rinvsq10; |
360 | |
361 | /* Update potential sums from outer loop */ |
362 | velecsum += velec; |
363 | |
364 | fscal = felec; |
365 | |
366 | /* Calculate temporary vectorial force */ |
367 | tx = fscal*dx10; |
368 | ty = fscal*dy10; |
369 | tz = fscal*dz10; |
370 | |
371 | /* Update vectorial force */ |
372 | fix1 += tx; |
373 | fiy1 += ty; |
374 | fiz1 += tz; |
375 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
376 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
377 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
378 | |
379 | /************************** |
380 | * CALCULATE INTERACTIONS * |
381 | **************************/ |
382 | |
383 | /* COULOMB ELECTROSTATICS */ |
384 | velec = qq11*rinv11; |
385 | felec = velec*rinvsq11; |
386 | |
387 | /* Update potential sums from outer loop */ |
388 | velecsum += velec; |
389 | |
390 | fscal = felec; |
391 | |
392 | /* Calculate temporary vectorial force */ |
393 | tx = fscal*dx11; |
394 | ty = fscal*dy11; |
395 | tz = fscal*dz11; |
396 | |
397 | /* Update vectorial force */ |
398 | fix1 += tx; |
399 | fiy1 += ty; |
400 | fiz1 += tz; |
401 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
402 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
403 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
404 | |
405 | /************************** |
406 | * CALCULATE INTERACTIONS * |
407 | **************************/ |
408 | |
409 | /* COULOMB ELECTROSTATICS */ |
410 | velec = qq12*rinv12; |
411 | felec = velec*rinvsq12; |
412 | |
413 | /* Update potential sums from outer loop */ |
414 | velecsum += velec; |
415 | |
416 | fscal = felec; |
417 | |
418 | /* Calculate temporary vectorial force */ |
419 | tx = fscal*dx12; |
420 | ty = fscal*dy12; |
421 | tz = fscal*dz12; |
422 | |
423 | /* Update vectorial force */ |
424 | fix1 += tx; |
425 | fiy1 += ty; |
426 | fiz1 += tz; |
427 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
428 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
429 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
430 | |
431 | /************************** |
432 | * CALCULATE INTERACTIONS * |
433 | **************************/ |
434 | |
435 | /* COULOMB ELECTROSTATICS */ |
436 | velec = qq20*rinv20; |
437 | felec = velec*rinvsq20; |
438 | |
439 | /* Update potential sums from outer loop */ |
440 | velecsum += velec; |
441 | |
442 | fscal = felec; |
443 | |
444 | /* Calculate temporary vectorial force */ |
445 | tx = fscal*dx20; |
446 | ty = fscal*dy20; |
447 | tz = fscal*dz20; |
448 | |
449 | /* Update vectorial force */ |
450 | fix2 += tx; |
451 | fiy2 += ty; |
452 | fiz2 += tz; |
453 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
454 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
455 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
456 | |
457 | /************************** |
458 | * CALCULATE INTERACTIONS * |
459 | **************************/ |
460 | |
461 | /* COULOMB ELECTROSTATICS */ |
462 | velec = qq21*rinv21; |
463 | felec = velec*rinvsq21; |
464 | |
465 | /* Update potential sums from outer loop */ |
466 | velecsum += velec; |
467 | |
468 | fscal = felec; |
469 | |
470 | /* Calculate temporary vectorial force */ |
471 | tx = fscal*dx21; |
472 | ty = fscal*dy21; |
473 | tz = fscal*dz21; |
474 | |
475 | /* Update vectorial force */ |
476 | fix2 += tx; |
477 | fiy2 += ty; |
478 | fiz2 += tz; |
479 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
480 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
481 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
482 | |
483 | /************************** |
484 | * CALCULATE INTERACTIONS * |
485 | **************************/ |
486 | |
487 | /* COULOMB ELECTROSTATICS */ |
488 | velec = qq22*rinv22; |
489 | felec = velec*rinvsq22; |
490 | |
491 | /* Update potential sums from outer loop */ |
492 | velecsum += velec; |
493 | |
494 | fscal = felec; |
495 | |
496 | /* Calculate temporary vectorial force */ |
497 | tx = fscal*dx22; |
498 | ty = fscal*dy22; |
499 | tz = fscal*dz22; |
500 | |
501 | /* Update vectorial force */ |
502 | fix2 += tx; |
503 | fiy2 += ty; |
504 | fiz2 += tz; |
505 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
506 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
507 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
508 | |
509 | /* Inner loop uses 282 flops */ |
510 | } |
511 | /* End of innermost loop */ |
512 | |
513 | tx = ty = tz = 0; |
514 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
515 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
516 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
517 | tx += fix0; |
518 | ty += fiy0; |
519 | tz += fiz0; |
520 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
521 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
522 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
523 | tx += fix1; |
524 | ty += fiy1; |
525 | tz += fiz1; |
526 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
527 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
528 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
529 | tx += fix2; |
530 | ty += fiy2; |
531 | tz += fiz2; |
532 | fshift[i_shift_offset+XX0] += tx; |
533 | fshift[i_shift_offset+YY1] += ty; |
534 | fshift[i_shift_offset+ZZ2] += tz; |
535 | |
536 | ggid = gid[iidx]; |
537 | /* Update potential energies */ |
538 | kernel_data->energygrp_elec[ggid] += velecsum; |
539 | kernel_data->energygrp_vdw[ggid] += vvdwsum; |
540 | |
541 | /* Increment number of inner iterations */ |
542 | inneriter += j_index_end - j_index_start; |
543 | |
544 | /* Outer loop uses 32 flops */ |
545 | } |
546 | |
547 | /* Increment number of outer iterations */ |
548 | outeriter += nri; |
549 | |
550 | /* Update outer/inner flops */ |
551 | |
552 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*32 + inneriter*282)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3W3_VF] += outeriter*32 + inneriter*282; |
553 | } |
554 | /* |
555 | * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwBham_GeomW3W3_F_c |
556 | * Electrostatics interaction: Coulomb |
557 | * VdW interaction: Buckingham |
558 | * Geometry: Water3-Water3 |
559 | * Calculate force/pot: Force |
560 | */ |
561 | void |
562 | nb_kernel_ElecCoul_VdwBham_GeomW3W3_F_c |
563 | (t_nblist * gmx_restrict__restrict nlist, |
564 | rvec * gmx_restrict__restrict xx, |
565 | rvec * gmx_restrict__restrict ff, |
566 | t_forcerec * gmx_restrict__restrict fr, |
567 | t_mdatoms * gmx_restrict__restrict mdatoms, |
568 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
569 | t_nrnb * gmx_restrict__restrict nrnb) |
570 | { |
571 | int i_shift_offset,i_coord_offset,j_coord_offset; |
572 | int j_index_start,j_index_end; |
573 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
574 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
575 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
576 | real *shiftvec,*fshift,*x,*f; |
577 | int vdwioffset0; |
578 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
579 | int vdwioffset1; |
580 | real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
581 | int vdwioffset2; |
582 | real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
583 | int vdwjidx0; |
584 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
585 | int vdwjidx1; |
586 | real jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
587 | int vdwjidx2; |
588 | real jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
589 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
590 | real dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01; |
591 | real dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02; |
592 | real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10; |
593 | real dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11; |
594 | real dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12; |
595 | real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20; |
596 | real dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21; |
597 | real dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22; |
598 | real velec,felec,velecsum,facel,crf,krf,krf2; |
599 | real *charge; |
600 | int nvdwtype; |
601 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
602 | int *vdwtype; |
603 | real *vdwparam; |
604 | |
605 | x = xx[0]; |
606 | f = ff[0]; |
607 | |
608 | nri = nlist->nri; |
609 | iinr = nlist->iinr; |
610 | jindex = nlist->jindex; |
611 | jjnr = nlist->jjnr; |
612 | shiftidx = nlist->shift; |
613 | gid = nlist->gid; |
Value stored to 'gid' is never read | |
614 | shiftvec = fr->shift_vec[0]; |
615 | fshift = fr->fshift[0]; |
616 | facel = fr->epsfac; |
617 | charge = mdatoms->chargeA; |
618 | nvdwtype = fr->ntype; |
619 | vdwparam = fr->nbfp; |
620 | vdwtype = mdatoms->typeA; |
621 | |
622 | /* Setup water-specific parameters */ |
623 | inr = nlist->iinr[0]; |
624 | iq0 = facel*charge[inr+0]; |
625 | iq1 = facel*charge[inr+1]; |
626 | iq2 = facel*charge[inr+2]; |
627 | vdwioffset0 = 3*nvdwtype*vdwtype[inr+0]; |
628 | |
629 | jq0 = charge[inr+0]; |
630 | jq1 = charge[inr+1]; |
631 | jq2 = charge[inr+2]; |
632 | vdwjidx0 = 3*vdwtype[inr+0]; |
633 | qq00 = iq0*jq0; |
634 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
635 | cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
636 | cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2]; |
637 | qq01 = iq0*jq1; |
638 | qq02 = iq0*jq2; |
639 | qq10 = iq1*jq0; |
640 | qq11 = iq1*jq1; |
641 | qq12 = iq1*jq2; |
642 | qq20 = iq2*jq0; |
643 | qq21 = iq2*jq1; |
644 | qq22 = iq2*jq2; |
645 | |
646 | outeriter = 0; |
647 | inneriter = 0; |
648 | |
649 | /* Start outer loop over neighborlists */ |
650 | for(iidx=0; iidx<nri; iidx++) |
651 | { |
652 | /* Load shift vector for this list */ |
653 | i_shift_offset = DIM3*shiftidx[iidx]; |
654 | shX = shiftvec[i_shift_offset+XX0]; |
655 | shY = shiftvec[i_shift_offset+YY1]; |
656 | shZ = shiftvec[i_shift_offset+ZZ2]; |
657 | |
658 | /* Load limits for loop over neighbors */ |
659 | j_index_start = jindex[iidx]; |
660 | j_index_end = jindex[iidx+1]; |
661 | |
662 | /* Get outer coordinate index */ |
663 | inr = iinr[iidx]; |
664 | i_coord_offset = DIM3*inr; |
665 | |
666 | /* Load i particle coords and add shift vector */ |
667 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
668 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
669 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
670 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
671 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
672 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
673 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
674 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
675 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
676 | |
677 | fix0 = 0.0; |
678 | fiy0 = 0.0; |
679 | fiz0 = 0.0; |
680 | fix1 = 0.0; |
681 | fiy1 = 0.0; |
682 | fiz1 = 0.0; |
683 | fix2 = 0.0; |
684 | fiy2 = 0.0; |
685 | fiz2 = 0.0; |
686 | |
687 | /* Start inner kernel loop */ |
688 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
689 | { |
690 | /* Get j neighbor index, and coordinate index */ |
691 | jnr = jjnr[jidx]; |
692 | j_coord_offset = DIM3*jnr; |
693 | |
694 | /* load j atom coordinates */ |
695 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
696 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
697 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
698 | jx1 = x[j_coord_offset+DIM3*1+XX0]; |
699 | jy1 = x[j_coord_offset+DIM3*1+YY1]; |
700 | jz1 = x[j_coord_offset+DIM3*1+ZZ2]; |
701 | jx2 = x[j_coord_offset+DIM3*2+XX0]; |
702 | jy2 = x[j_coord_offset+DIM3*2+YY1]; |
703 | jz2 = x[j_coord_offset+DIM3*2+ZZ2]; |
704 | |
705 | /* Calculate displacement vector */ |
706 | dx00 = ix0 - jx0; |
707 | dy00 = iy0 - jy0; |
708 | dz00 = iz0 - jz0; |
709 | dx01 = ix0 - jx1; |
710 | dy01 = iy0 - jy1; |
711 | dz01 = iz0 - jz1; |
712 | dx02 = ix0 - jx2; |
713 | dy02 = iy0 - jy2; |
714 | dz02 = iz0 - jz2; |
715 | dx10 = ix1 - jx0; |
716 | dy10 = iy1 - jy0; |
717 | dz10 = iz1 - jz0; |
718 | dx11 = ix1 - jx1; |
719 | dy11 = iy1 - jy1; |
720 | dz11 = iz1 - jz1; |
721 | dx12 = ix1 - jx2; |
722 | dy12 = iy1 - jy2; |
723 | dz12 = iz1 - jz2; |
724 | dx20 = ix2 - jx0; |
725 | dy20 = iy2 - jy0; |
726 | dz20 = iz2 - jz0; |
727 | dx21 = ix2 - jx1; |
728 | dy21 = iy2 - jy1; |
729 | dz21 = iz2 - jz1; |
730 | dx22 = ix2 - jx2; |
731 | dy22 = iy2 - jy2; |
732 | dz22 = iz2 - jz2; |
733 | |
734 | /* Calculate squared distance and things based on it */ |
735 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
736 | rsq01 = dx01*dx01+dy01*dy01+dz01*dz01; |
737 | rsq02 = dx02*dx02+dy02*dy02+dz02*dz02; |
738 | rsq10 = dx10*dx10+dy10*dy10+dz10*dz10; |
739 | rsq11 = dx11*dx11+dy11*dy11+dz11*dz11; |
740 | rsq12 = dx12*dx12+dy12*dy12+dz12*dz12; |
741 | rsq20 = dx20*dx20+dy20*dy20+dz20*dz20; |
742 | rsq21 = dx21*dx21+dy21*dy21+dz21*dz21; |
743 | rsq22 = dx22*dx22+dy22*dy22+dz22*dz22; |
744 | |
745 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
746 | rinv01 = gmx_invsqrt(rsq01)gmx_software_invsqrt(rsq01); |
747 | rinv02 = gmx_invsqrt(rsq02)gmx_software_invsqrt(rsq02); |
748 | rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10); |
749 | rinv11 = gmx_invsqrt(rsq11)gmx_software_invsqrt(rsq11); |
750 | rinv12 = gmx_invsqrt(rsq12)gmx_software_invsqrt(rsq12); |
751 | rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20); |
752 | rinv21 = gmx_invsqrt(rsq21)gmx_software_invsqrt(rsq21); |
753 | rinv22 = gmx_invsqrt(rsq22)gmx_software_invsqrt(rsq22); |
754 | |
755 | rinvsq00 = rinv00*rinv00; |
756 | rinvsq01 = rinv01*rinv01; |
757 | rinvsq02 = rinv02*rinv02; |
758 | rinvsq10 = rinv10*rinv10; |
759 | rinvsq11 = rinv11*rinv11; |
760 | rinvsq12 = rinv12*rinv12; |
761 | rinvsq20 = rinv20*rinv20; |
762 | rinvsq21 = rinv21*rinv21; |
763 | rinvsq22 = rinv22*rinv22; |
764 | |
765 | /************************** |
766 | * CALCULATE INTERACTIONS * |
767 | **************************/ |
768 | |
769 | r00 = rsq00*rinv00; |
770 | |
771 | /* COULOMB ELECTROSTATICS */ |
772 | velec = qq00*rinv00; |
773 | felec = velec*rinvsq00; |
774 | |
775 | /* BUCKINGHAM DISPERSION/REPULSION */ |
776 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
777 | vvdw6 = c6_00*rinvsix; |
778 | br = cexp2_00*r00; |
779 | vvdwexp = cexp1_00*exp(-br); |
780 | fvdw = (br*vvdwexp-vvdw6)*rinvsq00; |
781 | |
782 | fscal = felec+fvdw; |
783 | |
784 | /* Calculate temporary vectorial force */ |
785 | tx = fscal*dx00; |
786 | ty = fscal*dy00; |
787 | tz = fscal*dz00; |
788 | |
789 | /* Update vectorial force */ |
790 | fix0 += tx; |
791 | fiy0 += ty; |
792 | fiz0 += tz; |
793 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
794 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
795 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
796 | |
797 | /************************** |
798 | * CALCULATE INTERACTIONS * |
799 | **************************/ |
800 | |
801 | /* COULOMB ELECTROSTATICS */ |
802 | velec = qq01*rinv01; |
803 | felec = velec*rinvsq01; |
804 | |
805 | fscal = felec; |
806 | |
807 | /* Calculate temporary vectorial force */ |
808 | tx = fscal*dx01; |
809 | ty = fscal*dy01; |
810 | tz = fscal*dz01; |
811 | |
812 | /* Update vectorial force */ |
813 | fix0 += tx; |
814 | fiy0 += ty; |
815 | fiz0 += tz; |
816 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
817 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
818 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
819 | |
820 | /************************** |
821 | * CALCULATE INTERACTIONS * |
822 | **************************/ |
823 | |
824 | /* COULOMB ELECTROSTATICS */ |
825 | velec = qq02*rinv02; |
826 | felec = velec*rinvsq02; |
827 | |
828 | fscal = felec; |
829 | |
830 | /* Calculate temporary vectorial force */ |
831 | tx = fscal*dx02; |
832 | ty = fscal*dy02; |
833 | tz = fscal*dz02; |
834 | |
835 | /* Update vectorial force */ |
836 | fix0 += tx; |
837 | fiy0 += ty; |
838 | fiz0 += tz; |
839 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
840 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
841 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
842 | |
843 | /************************** |
844 | * CALCULATE INTERACTIONS * |
845 | **************************/ |
846 | |
847 | /* COULOMB ELECTROSTATICS */ |
848 | velec = qq10*rinv10; |
849 | felec = velec*rinvsq10; |
850 | |
851 | fscal = felec; |
852 | |
853 | /* Calculate temporary vectorial force */ |
854 | tx = fscal*dx10; |
855 | ty = fscal*dy10; |
856 | tz = fscal*dz10; |
857 | |
858 | /* Update vectorial force */ |
859 | fix1 += tx; |
860 | fiy1 += ty; |
861 | fiz1 += tz; |
862 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
863 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
864 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
865 | |
866 | /************************** |
867 | * CALCULATE INTERACTIONS * |
868 | **************************/ |
869 | |
870 | /* COULOMB ELECTROSTATICS */ |
871 | velec = qq11*rinv11; |
872 | felec = velec*rinvsq11; |
873 | |
874 | fscal = felec; |
875 | |
876 | /* Calculate temporary vectorial force */ |
877 | tx = fscal*dx11; |
878 | ty = fscal*dy11; |
879 | tz = fscal*dz11; |
880 | |
881 | /* Update vectorial force */ |
882 | fix1 += tx; |
883 | fiy1 += ty; |
884 | fiz1 += tz; |
885 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
886 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
887 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
888 | |
889 | /************************** |
890 | * CALCULATE INTERACTIONS * |
891 | **************************/ |
892 | |
893 | /* COULOMB ELECTROSTATICS */ |
894 | velec = qq12*rinv12; |
895 | felec = velec*rinvsq12; |
896 | |
897 | fscal = felec; |
898 | |
899 | /* Calculate temporary vectorial force */ |
900 | tx = fscal*dx12; |
901 | ty = fscal*dy12; |
902 | tz = fscal*dz12; |
903 | |
904 | /* Update vectorial force */ |
905 | fix1 += tx; |
906 | fiy1 += ty; |
907 | fiz1 += tz; |
908 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
909 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
910 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
911 | |
912 | /************************** |
913 | * CALCULATE INTERACTIONS * |
914 | **************************/ |
915 | |
916 | /* COULOMB ELECTROSTATICS */ |
917 | velec = qq20*rinv20; |
918 | felec = velec*rinvsq20; |
919 | |
920 | fscal = felec; |
921 | |
922 | /* Calculate temporary vectorial force */ |
923 | tx = fscal*dx20; |
924 | ty = fscal*dy20; |
925 | tz = fscal*dz20; |
926 | |
927 | /* Update vectorial force */ |
928 | fix2 += tx; |
929 | fiy2 += ty; |
930 | fiz2 += tz; |
931 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
932 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
933 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
934 | |
935 | /************************** |
936 | * CALCULATE INTERACTIONS * |
937 | **************************/ |
938 | |
939 | /* COULOMB ELECTROSTATICS */ |
940 | velec = qq21*rinv21; |
941 | felec = velec*rinvsq21; |
942 | |
943 | fscal = felec; |
944 | |
945 | /* Calculate temporary vectorial force */ |
946 | tx = fscal*dx21; |
947 | ty = fscal*dy21; |
948 | tz = fscal*dz21; |
949 | |
950 | /* Update vectorial force */ |
951 | fix2 += tx; |
952 | fiy2 += ty; |
953 | fiz2 += tz; |
954 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
955 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
956 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
957 | |
958 | /************************** |
959 | * CALCULATE INTERACTIONS * |
960 | **************************/ |
961 | |
962 | /* COULOMB ELECTROSTATICS */ |
963 | velec = qq22*rinv22; |
964 | felec = velec*rinvsq22; |
965 | |
966 | fscal = felec; |
967 | |
968 | /* Calculate temporary vectorial force */ |
969 | tx = fscal*dx22; |
970 | ty = fscal*dy22; |
971 | tz = fscal*dz22; |
972 | |
973 | /* Update vectorial force */ |
974 | fix2 += tx; |
975 | fiy2 += ty; |
976 | fiz2 += tz; |
977 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
978 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
979 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
980 | |
981 | /* Inner loop uses 270 flops */ |
982 | } |
983 | /* End of innermost loop */ |
984 | |
985 | tx = ty = tz = 0; |
986 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
987 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
988 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
989 | tx += fix0; |
990 | ty += fiy0; |
991 | tz += fiz0; |
992 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
993 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
994 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
995 | tx += fix1; |
996 | ty += fiy1; |
997 | tz += fiz1; |
998 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
999 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
1000 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
1001 | tx += fix2; |
1002 | ty += fiy2; |
1003 | tz += fiz2; |
1004 | fshift[i_shift_offset+XX0] += tx; |
1005 | fshift[i_shift_offset+YY1] += ty; |
1006 | fshift[i_shift_offset+ZZ2] += tz; |
1007 | |
1008 | /* Increment number of inner iterations */ |
1009 | inneriter += j_index_end - j_index_start; |
1010 | |
1011 | /* Outer loop uses 30 flops */ |
1012 | } |
1013 | |
1014 | /* Increment number of outer iterations */ |
1015 | outeriter += nri; |
1016 | |
1017 | /* Update outer/inner flops */ |
1018 | |
1019 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*30 + inneriter*270)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3W3_F] += outeriter*30 + inneriter *270; |
1020 | } |