1 --------------------------------------------------------------------------------
3 --------------------------------------------------------------------------------
5 Output file : small.out_GB000
7 Sidechain potential file :
8 /users/czarek/UNRES/GIT/unres/PARAM/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-
10 SCp potential file : /users/czarek/UNRES/GIT/unres/PARAM/scp.parm
11 Electrostatic potential file :
12 /users/czarek/UNRES/GIT/unres/PARAM/electr_631Gdp.parm
13 Cumulant coefficient file :
14 /users/czarek/UNRES/GIT/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3
15 Torsional parameter file :
16 /users/czarek/UNRES/GIT/unres/PARAM/torsion_631Gdp.parm
17 Double torsional parameter file :
18 /users/czarek/UNRES/GIT/unres/PARAM/torsion_double_631Gdp.parm
19 SCCOR parameter file : /users/czarek/UNRES/GIT/unres/PARAM/sccor_pdb_shelly.dat
20 Bond & inertia constant file : /users/czarek/UNRES/GIT/unres/PARAM/bond.parm
21 Bending parameter file :
22 /users/czarek/UNRES/GIT/unres/PARAM/thetaml.5parm
23 Rotamer parameter file :
24 /users/czarek/UNRES/GIT/unres/PARAM/scgauss.parm
26 /users/czarek/UNRES/GIT/unres/PARAM/patterns.cart
27 --------------------------------------------------------------------------------
28 ********************************************************************************
29 United-residue force field calculation - parallel job.
30 ********************************************************************************
31 ### LAST MODIFIED 03/28/12 23:29 by czarek
32 ++++ Compile info ++++
34 compiled Wed Nov 7 12:05:42 2012
35 compiled by czarek@piasek3
37 OS release: 2.6.32-42-generic
38 OS version: #96-Ubuntu SMP Wed Aug 15 19:37:37 UTC 2012
40 INSTALL_DIR = /users/software/mpich-1.2.7p1_int...
43 FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
44 FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)...
45 FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include
46 FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ...
47 LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr...
50 object = unres.o arcos.o cartprint.o chainbuild...
51 GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ...
52 GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP...
53 E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR...
54 E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort...
55 ++++ End of compile info ++++
57 Potential is GB , exponents are 6 12
59 Disulfide bridge parameters:
60 S-S bridge energy: -5.50
61 d0cm: 3.78 akcm: 15.10
62 akth: 11.00 akct: 12.00
63 v1ss: -1.08 v2ss: 7.61 v3ss: 13.70
64 MPI: node= 0 iseed(4)= 0 0 -16
66 ran_num 6.422640197456531E-013
72 Time limit (min): 960.0
74 Library routine used to diagonalize matrices.
76 =========================== Parameters of the MD run ===========================
79 positions: angstrom, time: 48.9 fs
80 velocity: angstrom/(48.9 fs), acceleration: angstrom/(48.9 fs)**2
81 energy: kcal/mol, temperature: K
83 Number of time steps: 20000
84 Initial time step of numerical integration: 0.10000 natural units
86 Maximum acceleration threshold to reduce the time step/increase split number: 5.00000
87 Maximum predicted energy drift to reduce the timestep/increase split number: 10.00000
88 Maximum velocity threshold to reduce velocities: 20.00000
89 Frequency of property output: 1000
90 Frequency of coordinate output: 300
91 Berendsen bath calculation
92 Temperature: 400.00000
93 Coupling constant (tau): 1.00000
94 Momenta will be reset at zero every 1000 steps
96 ============================== End of MD run setup =============================
99 Energy-term weights (unscaled):
101 WSCC= 1.000000 (SC-SC)
102 WSCP= 2.794050 (SC-p)
103 WELEC= 0.145810 (p-p electr)
104 WVDWPP= 0.145810 (p-p VDW)
105 WBOND= 1.000000 (stretching)
106 WANG= 1.956840 (bending)
107 WSCLOC= 0.170100 (SC local)
108 WTOR= 2.046980 (torsional)
109 WTORD= 1.696240 (double torsional)
110 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
111 WEL_LOC= 1.218370 (multi-body 3-rd order)
112 WCORR4= 1.846150 (multi-body 4th order)
113 WCORR5= 0.027300 (multi-body 5th order)
114 WCORR6= 0.007410 (multi-body 6th order)
115 WSCCOR= 1.000000 (back-scloc correlation)
116 WTURN3= 2.913860 (turns, 3rd order)
117 WTURN4= 0.731780 (turns, 4th order)
118 WTURN6= 0.023910 (turns, 6th order)
120 Hydrogen-bonding correlation between contact pairs of peptide groups
122 Scaling factor of 1,4 SC-p interactions: 0.400
123 General scaling factor of SC-p interactions: 1.000
125 Energy-term weights (scaled):
127 WSCC= 1.000000 (SC-SC)
128 WSCP= 2.794050 (SC-p)
129 WELEC= 0.117327 (p-p electr)
130 WVDWPP= 0.145810 (p-p VDW)
131 WBOND= 1.000000 (stretching)
132 WANG= 1.956840 (bending)
133 WSCLOC= 0.170100 (SC local)
134 WTOR= 1.647115 (torsional)
135 WTORD= 1.058472 (double torsional)
136 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
137 WEL_LOC= 0.760276 (multi-body 3-rd order)
138 WCORR4= 0.874494 (multi-body 4th order)
139 WCORR5= 0.009729 (multi-body 5th order)
140 WCORR6= 0.001982 (multi-body 6th order)
141 WSCCOR= 0.804656 (back-scloc correlatkion)
142 WTURN3= 1.818280 (turns, 3rd order)
143 WTURN4= 0.346633 (turns, 4th order)
144 WTURN6= 0.006394 (turns, 6th order)
145 Reference temperature for weights calculation: 300.000000000000
146 Parameters of the SS-bond potential:
147 D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH
148 11.0000000000000 AKCT 12.0000000000000
149 V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS
151 EBR -5.50000000000000 SS_DEPTH -6.90133843152500
173 Boundaries in phi angle sampling:
192 NZ_START= 1 NZ_END= 18
194 Initial geometry will be read in.
196 Geometry of the virtual chain.
197 Res d Theta Gamma Dsc Alpha Beta
198 GLY 1 0.000 0.000 0.000 0.000 0.000 0.000
199 ALA 2 3.800 0.000 0.000 0.743 110.000 -120.000
200 ALA 3 3.800 90.000 0.000 0.743 110.000 -120.000
201 ALA 4 3.800 90.000 180.000 0.743 110.000 -120.000
202 CYS 5 3.800 90.000 180.000 1.237 100.000 -120.000
203 ALA 6 3.800 90.000 180.000 0.743 110.000 -120.000
204 ALA 7 3.800 90.000 180.000 0.743 100.000 -120.000
205 ALA 8 3.800 90.000 180.000 0.743 110.000 -120.000
206 ALA 9 3.800 90.000 180.000 0.743 110.000 -120.000
207 ALA 10 3.800 90.000 180.000 0.743 110.000 -120.000
208 ALA 11 3.800 90.000 180.000 0.743 110.000 -120.000
209 ALA 12 3.800 90.000 180.000 0.743 110.000 -120.000
210 ALA 13 3.800 90.000 180.000 0.743 100.000 -120.000
211 CYS 14 3.800 90.000 180.000 1.237 110.000 -120.000
212 ALA 15 3.800 90.000 180.000 0.743 100.000 -120.000
213 ALA 16 3.800 90.000 180.000 0.743 110.000 -120.000
214 ALA 17 3.800 90.000 180.000 0.743 110.000 -120.000
215 GLY 18 3.800 90.000 180.000 0.000 0.000 0.000
217 The chain contains 2 disulfide-bridging cysteines.
219 Running with dynamic disulfide-bond formation
220 Processor 0 CG group 0 absolute rank 0 nhpb
221 0 link_start= 1 link_end 0
224 ********************************************************************************
225 Processor 0: end reading molecular data.
226 ********************************************************************************
229 Mesoscopic molecular dynamics (MD) calculation.
231 ********************************************************************************
234 ====================MD calculation start====================
235 Initial velocities randomly generated
237 0 0.39133 0.02679 0.27319 0.00000 0.00000 0.00000
238 1 -0.17409 -0.26585 -0.21721 0.00000 0.00000 0.00000
239 2 -0.17148 0.42025 0.20576 -0.07613 0.16475 0.01193
240 3 -0.01404 -0.36110 -0.46494 -0.31406 0.04480 -0.30309
241 4 0.15172 0.29663 0.29266 -0.07974 0.11323 0.22586
242 5 -0.32168 -0.01456 0.05151 -0.17812 -0.01530 -0.02557
243 6 0.11448 0.13832 0.17223 -0.12900 -0.20376 -0.11786
244 7 -0.18175 -0.37828 -0.09633 -0.17966 -0.19816 -0.31341
245 8 -0.02028 0.22735 -0.36928 -0.04858 0.08355 -0.26764
246 9 0.34459 -0.25203 0.14694 0.01426 -0.12058 -0.21343
247 10 -0.41200 0.20762 -0.12944 -0.00588 -0.02316 0.01848
248 11 0.48857 -0.08617 0.25832 0.35227 -0.04402 0.04919
249 12 -0.32840 -0.19630 -0.27333 -0.07994 -0.13029 -0.14699
250 13 0.13872 0.24955 0.17068 0.08823 0.11539 0.21615
251 14 0.18253 0.02951 -0.14956 -0.11740 -0.10145 -0.17371
252 15 -0.19102 -0.09980 0.23974 0.03607 -0.01130 0.14715
253 16 0.08092 0.16784 -0.32778 0.01162 0.30480 -0.18318
254 17 -0.14311 -0.25973 0.34658 -0.44245 -0.17578 0.34891
255 18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
256 Calling the zero-angular momentum subroutine
257 vcm right after adjustment:
258 2.064717366521174E-017 -1.189837126469829E-017 5.249281440308069E-018
261 alpha-carbon coordinates centroid coordinates
263 GLY( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
264 ALA( 2) 3.80000 0.00000 0.00000 3.73284 0.42654 0.60465
265 ALA( 3) 3.80000 -3.80000 0.00000 3.37346 -3.73284 -0.60465
266 ALA( 4) 7.60000 -3.80000 0.00000 7.53284 -3.37346 0.60465
267 CYS( 5) 7.60000 -7.60000 0.00000 7.01741 -7.32119 -1.05500
268 ALA( 6) 11.40000 -7.60000 0.00000 11.33284 -7.17346 0.60465
269 ALA( 7) 11.40000 -11.40000 0.00000 11.05007 -11.23253 -0.63368
270 ALA( 8) 15.20000 -11.40000 0.00000 15.13284 -10.97346 0.60465
271 ALA( 9) 15.20000 -15.20000 0.00000 14.77346 -15.13284 -0.60465
272 ALA( 10) 19.00000 -15.20000 0.00000 18.93284 -14.77346 0.60465
273 ALA( 11) 19.00000 -19.00000 0.00000 18.57346 -18.93284 -0.60465
274 ALA( 12) 22.80000 -19.00000 0.00000 22.73284 -18.57346 0.60465
275 ALA( 13) 22.80000 -22.80000 0.00000 22.45007 -22.63253 -0.63368
276 CYS( 14) 26.60000 -22.80000 0.00000 26.48819 -22.08987 1.00667
277 ALA( 15) 26.60000 -26.60000 0.00000 26.25007 -26.43253 -0.63368
278 ALA( 16) 30.40000 -26.60000 0.00000 30.33284 -26.17346 0.60465
279 ALA( 17) 30.40000 -30.40000 0.00000 29.97346 -30.33284 -0.60465
280 GLY( 18) 34.20000 -30.40000 0.00000 34.20000 -30.40000 0.00000
282 Geometry of the virtual chain.
283 Res d Theta Gamma Dsc Alpha Beta
284 GLY 1 0.000 0.000 0.000 0.000 0.000 0.000
285 ALA 2 3.800 0.000 0.000 0.743 110.000 -120.000
286 ALA 3 3.800 90.000 0.000 0.743 110.000 -120.000
287 ALA 4 3.800 90.000 180.000 0.743 110.000 -120.000
288 CYS 5 3.800 90.000 180.000 1.237 100.000 -120.000
289 ALA 6 3.800 90.000 180.000 0.743 110.000 -120.000
290 ALA 7 3.800 90.000 180.000 0.743 100.000 -120.000
291 ALA 8 3.800 90.000 180.000 0.743 110.000 -120.000
292 ALA 9 3.800 90.000 180.000 0.743 110.000 -120.000
293 ALA 10 3.800 90.000 180.000 0.743 110.000 -120.000
294 ALA 11 3.800 90.000 180.000 0.743 110.000 -120.000
295 ALA 12 3.800 90.000 180.000 0.743 110.000 -120.000
296 ALA 13 3.800 90.000 180.000 0.743 100.000 -120.000
297 CYS 14 3.800 90.000 180.000 1.237 110.000 -120.000
298 ALA 15 3.800 90.000 180.000 0.743 100.000 -120.000
299 ALA 16 3.800 90.000 180.000 0.743 110.000 -120.000
300 ALA 17 3.800 90.000 180.000 0.743 110.000 -120.000
301 GLY 18 3.800 90.000 180.000 0.000 180.000 180.000
302 Potential energy and its components
304 Virtual-chain energies:
306 EVDW= -1.784028E+01 WEIGHT= 1.000000D+00 (SC-SC)
307 EVDW2= 2.118779E+01 WEIGHT= 2.794050D+00 (SC-p)
308 EES= -8.122745E+00 WEIGHT= 1.173269D-01 (p-p)
309 EVDWPP= -2.540621E+01 WEIGHT= 1.458100D-01 (p-p VDW)
310 ESTR= 4.237046E-27 WEIGHT= 1.000000D+00 (stretching)
311 EBE= -1.185178E+00 WEIGHT= 1.956840D+00 (bending)
312 ESC= 1.520408E+02 WEIGHT= 1.701000D-01 (SC local)
313 ETORS= 0.000000E+00 WEIGHT= 1.647115D+00 (torsional)
314 ETORSD= -2.194244E+00 WEIGHT= 1.058472D+00 (double torsional)
315 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
316 ECORR4= -5.324225E+00 WEIGHT= 8.744941D-01 (multi-body)
317 ECORR5= 2.317900E+01 WEIGHT= 9.728750D-03 (multi-body)
318 ECORR6= 1.215220E+01 WEIGHT= 1.981519D-03 (multi-body)
319 EELLO= 3.759544E+01 WEIGHT= 7.602761D-01 (electrostatic-local)
320 ETURN3= -3.193381E+00 WEIGHT= 1.818280D+00 (turns, 3rd order)
321 ETURN4= 1.424793E+01 WEIGHT= 3.466334D-01 (turns, 4th order)
322 ETURN6= 0.000000E+00 WEIGHT= 6.393807D-03 (turns, 6th order)
323 ESCCOR= 7.779132E+00 WEIGHT= 8.046559D-01 (backbone-rotamer corr)
324 EDIHC= 0.000000E+00 (dihedral angle constraints)
325 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
326 UCONST= 0.000000E+00 (Constraint energy)
327 ETOT= 8.749073E+01 (total)
330 Kinetic energy 3.88148E+01
331 potential energy 8.74907E+01
332 total energy 1.26306E+02
334 maximum acceleration 4.30400E+00
336 Momenta zeroed out, time 78.83
337 Momenta zeroed out, time 165.42
338 Momenta zeroed out, time 241.14
339 Momenta zeroed out, time 327.40
340 Momenta zeroed out, time 415.61
341 Momenta zeroed out, time 493.13
342 Momenta zeroed out, time 570.53
343 Momenta zeroed out, time 657.29
344 Momenta zeroed out, time 739.56
345 Momenta zeroed out, time 822.78
346 Momenta zeroed out, time 908.08
347 Momenta zeroed out, time 989.26
348 Momenta zeroed out, time 1059.64
349 Momenta zeroed out, time 1147.47
350 Momenta zeroed out, time 1226.41
351 Momenta zeroed out, time 1311.13
352 Momenta zeroed out, time 1399.66
353 Momenta zeroed out, time 1479.65
354 Momenta zeroed out, time 1556.70
355 Momenta zeroed out, time 1642.45
358 =================================== Timing ===================================
360 MD calculations setup: 8.20312E-02
361 Energy & gradient evaluation: 8.30078E+00
362 Stochastic MD setup: 0.00000E+00
363 Stochastic MD step setup: 0.00000E+00
364 MD steps: 1.05234E+01
367 ============================ End of MD calculation ===========================
368 CG processor 0 is finishing work.
369 Total wall clock time 10.9140625000000 sec