--- /dev/null
+********************************************************************************
+United-residue force field calculation - parallel job.
+********************************************************************************
+ MPI: node= 21 iseed= -67314345
+ ran_num 2.25512802417660030E-002
+RMSDBC = 3.0
+RMSDBC1 = 0.5
+RMSDBC1MAX = 1.5
+DRMS = 0.1
+RMSDBCM = 3.0
+Time limit (min): 960.0
+ RESCALE_MODE 0
+Library routine used to diagonalize matrices.
+
+********************************************************************************
+ Options in energy minimization:
+********************************************************************************
+MaxMin: 3000 MaxFun: 1000MinMin: 3000 MinFun: 3000 TolF: 1.00000E-02 RTolF: 1.00000E-04
+ NCONF_IN 0
+
+Energy-term weights (unscaled):
+
+WSCC= 1.000000 (SC-SC)
+WSCP= 2.736840 (SC-p)
+WELEC= 0.068330 (p-p electr)
+WVDWPP= 0.068330 (p-p VDW)
+WBOND= 1.000000 (stretching)
+WANG= 4.155260 (bending)
+WSCLOC= 0.167610 (SC local)
+WTOR= 2.995460 (torsional)
+WTORD= 2.897200 (double torsional)
+WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
+WEL_LOC= 1.600720 (multi-body 3-rd order)
+WCORR4= 1.989890 (multi-body 4th order)
+WCORR5= 0.000000 (multi-body 5th order)
+WCORR6= 0.000000 (multi-body 6th order)
+WSCCOR= 0.000000 (back-scloc correlation)
+WTURN3= 2.363510 (turns, 3rd order)
+WTURN4= 1.340510 (turns, 4th order)
+WTURN6= 0.000000 (turns, 6th order)
+WDFA_D= 0.000000 (DFA, distance)
+WDFA_T= 0.000000 (DFA, torsional)
+WDFA_N= 0.000000 (DFA, number of neighbor)
+WDFA_B= 0.000000 (DFA, beta formation)
+
+Hydrogen-bonding correlation between contact pairs of peptide groups
+
+Scaling factor of 1,4 SC-p interactions: 0.400
+General scaling factor of SC-p interactions: 1.000
+
+Energy-term weights (scaled):
+
+WSCC= 1.000000 (SC-SC)
+WSCP= 2.736840 (SC-p)
+WELEC= 0.068330 (p-p electr)
+WVDWPP= 0.068330 (p-p VDW)
+WBOND= 1.000000 (stretching)
+WANG= 4.155260 (bending)
+WSCLOC= 0.167610 (SC local)
+WTOR= 2.995460 (torsional)
+WTORD= 2.897200 (double torsional)
+WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
+WEL_LOC= 1.600720 (multi-body 3-rd order)
+WCORR4= 1.989890 (multi-body 4th order)
+WCORR5= 0.000000 (multi-body 5th order)
+WCORR6= 0.000000 (multi-body 6th order)
+WSCCOR= 0.000000 (back-scloc correlatkion)
+WTURN3= 2.363510 (turns, 3rd order)
+WTURN4= 1.340510 (turns, 4th order)
+WTURN6= 0.000000 (turns, 6th order)
+WDFA_D= 0.000000 (DFA, distance)
+WDFA_T= 0.000000 (DFA, torsional)
+WDFA_N= 0.000000 (DFA, number of neighbor)
+WDFA_B= 0.000000 (DFA, beta formation)
+ Reference temperature for weights calculation: 300.00000000000000
+ Parameters of the SS-bond potential:
+ D0CM 3.7799999999999998 AKCM 15.100000000000000 AKTH 11.000000000000000 AKCT 12.000000000000000
+ V1SS -1.0800000000000001 V2SS 7.6100000000000003 V3SS 13.699999999999999
+ EBR -5.5000000000000000
+ ITEL
+ 1 21 0
+ 2 14 1
+ 3 5 1
+ 4 8 1
+ 5 4 1
+ 6 13 1
+ 7 7 1
+ 8 5 1
+ 9 19 1
+ 10 16 1
+ 11 10 1
+ 12 10 1
+ 13 20 2
+ 14 12 1
+ 15 12 1
+ 16 10 1
+ 17 18 1
+ 18 20 2
+ 19 20 2
+ 20 20 2
+ 21 12 1
+ ns= 0 iss:
+ NZ_START= 2 NZ_END= 21
+ IZ_SC= 0
+
+Geometry of the virtual chain.
+ Res d Theta Gamma Dsc Alpha Beta
+D 1 0.000 0.000 0.000 0.000 0.000 0.000
+ASN 2 3.800 0.000 0.000 1.684 0.000 0.000
+LEU 3 3.800 0.000 0.000 1.939 0.000 0.000
+TYR 4 3.800 0.000 0.000 2.484 0.000 0.000
+ILE 5 3.800 0.000 0.000 1.776 0.000 0.000
+GLN 6 3.800 0.000 0.000 2.240 0.000 0.000
+TRP 7 3.800 0.000 0.000 2.605 0.000 0.000
+LEU 8 3.800 0.000 0.000 1.939 0.000 0.000
+LYS 9 3.800 0.000 0.000 2.541 0.000 0.000
+ASP 10 3.800 0.000 0.000 1.709 0.000 0.000
+GLY 11 3.800 0.000 0.000 0.000 0.000 0.000
+GLY 12 3.800 0.000 0.000 0.000 0.000 0.000
+PRO 13 3.800 0.000 0.000 1.345 0.000 0.000
+SER 14 3.800 0.000 0.000 1.150 0.000 0.000
+SER 15 3.800 0.000 0.000 1.150 0.000 0.000
+GLY 16 3.800 0.000 0.000 0.000 0.000 0.000
+ARG 17 3.800 0.000 0.000 3.020 0.000 0.000
+PRO 18 3.800 0.000 0.000 1.345 0.000 0.000
+PRO 19 3.800 0.000 0.000 1.345 0.000 0.000
+PRO 20 3.800 0.000 0.000 1.345 0.000 0.000
+SER 21 3.800 0.000 0.000 1.150 0.000 0.000
+D 22 3.800 0.000 0.000 0.000 0.000 0.000
+
+
+********************************************************************************
+ Processor 21: end reading molecular data.
+********************************************************************************
+
+
+CSA calculations calculation.
+
+Conformations will be energy-minimized.
+********************************************************************************
+
+Waiting for 0.1454 sec
+Waiting for 0.0079 sec
+Waiting for 0.0077 sec
+Waiting for 0.0003 sec
+Waiting for 0.0003 sec
+ Finishing minim_jlee - signal 0 from master
+Waiting for 0.1330 sec
+Waiting for 0.0003 sec
+Waiting for 0.0003 sec
+Waiting for 0.0003 sec
+Waiting for 0.0003 sec
+Waiting for 0.0003 sec
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+Waiting for 0.0003 sec
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+ Finishing minim_jlee - signal 0 from master
+ End of minim, proc 21 time 1417786225.6344221
+CG processor 21 is finishing work.
+ Total wall clock time 97.897711992263794 sec
projects / unres.git / blobdiff