########################################################################################## ############# Welcome to DICEPLAYER version 1.0 ############# ########################################################################################## Your python version is 3.6.1 (default, Apr 24 2017, 06:18:27) [GCC 4.2.1 Compatible Apple LLVM 8.0.0 (clang-800.0.42.1)] Program started on Wednesday, 14 Jun 2017 at 12:30:02 Environment variables: OMP_STACKSIZE = 32M ========================================================================================== CONTROL variables being used in this run: ------------------------------------------------------------------------------------------ altsteps = 20000 ghosts = no initcyc = 1 lps = no maxcyc = 3 maxstep = 0.3 nprocs = 2 opt = no qmprog = g09 switch_step = 3 zipprog = gzip ------------------------------------------------------------------------------------------ DICE variables being used in this run: ------------------------------------------------------------------------------------------ dens = 0.75 isave = 1000 ljname = phb.pot ncores = 1 nmol = 1 100 nstep = 40000 60000 50000 outname = phb press = 1.0 temp = 300.0 title = Diceplayer run ------------------------------------------------------------------------------------------ GAUSSIAN variables being used in this run: ------------------------------------------------------------------------------------------ chgmult = 0 1 level = MP2/aug-cc-pVTZ pop = chelpg ========================================================================================== Program dice found at /usr/local/bin/dice ========================================================================================== Potential parameters from file phb.pot: ------------------------------------------------------------------------------------------ Combination rule: * Types of molecules: 2 31 atoms in molecule type 1: --------------------------------------------------------------------------------- Lbl AN X Y Z Charge Epsilon Sigma Mass --------------------------------------------------------------------------------- 1 6 -4.40034 0.66551 0.41431 -0.387593 0.07000 3.5500 12.0110 1 6 -4.49957 -0.67279 -0.15327 0.804001 0.07000 3.5500 12.0110 1 6 -3.25630 -1.28922 -0.61351 -0.338491 0.07000 3.5500 12.0110 1 6 -2.05849 -0.66807 -0.48674 -0.220783 0.07000 3.5500 12.0110 1 6 -1.97114 0.65148 0.10511 0.563527 0.07000 3.5500 12.0110 1 6 -3.20601 1.29684 0.49712 -0.145372 0.07000 3.5500 12.0110 2 8 -5.59453 -1.25309 -0.28765 -0.714461 0.21000 2.9600 15.9990 3 7 -0.87404 1.35870 0.27636 -0.721792 0.17000 3.2500 14.0070 4 6 0.38785 0.81512 0.14410 0.607123 0.07000 3.5500 12.0110 4 6 1.40776 1.65800 -0.33261 -0.295476 0.07000 3.5500 12.0110 4 6 0.75950 -0.46815 0.58791 -0.346661 0.07000 3.5500 12.0110 4 6 2.71021 1.21519 -0.46119 -0.298546 0.07000 3.5500 12.0110 4 6 2.07354 -0.89884 0.50831 -0.234284 0.07000 3.5500 12.0110 4 6 3.08076 -0.08936 -0.06112 0.294651 0.07000 3.5500 12.0110 5 7 4.37238 -0.53979 -0.20183 -0.190497 0.17000 3.2500 14.0070 6 6 5.41980 0.43824 -0.43836 -0.213183 0.06600 3.5000 12.0110 6 6 4.76361 -1.73522 0.52225 -0.225420 0.06600 3.5000 12.0110 7 1 6.36700 -0.08536 -0.51962 0.109840 0.03000 2.5000 1.0079 7 1 5.25196 0.96612 -1.37421 0.077140 0.03000 2.5000 1.0079 7 1 5.49517 1.17412 0.36749 0.125758 0.03000 2.5000 1.0079 7 1 4.15838 -2.58442 0.21446 0.083229 0.03000 2.5000 1.0079 7 1 5.79695 -1.96254 0.28041 0.115361 0.03000 2.5000 1.0079 7 1 4.67416 -1.61707 1.60661 0.121440 0.03000 2.5000 1.0079 7 1 0.02813 -1.09554 1.08007 0.179434 0.03000 2.4200 1.0079 7 1 2.31876 -1.86576 0.91913 0.177250 0.03000 2.4200 1.0079 7 1 3.45102 1.89880 -0.84669 0.198844 0.03000 2.4200 1.0079 7 1 1.14759 2.66909 -0.61498 0.173388 0.03000 2.4200 1.0079 7 1 -3.11930 2.29679 0.90060 0.151534 0.03000 2.4200 1.0079 7 1 -5.31582 1.13611 0.74479 0.205289 0.03000 2.4200 1.0079 7 1 -3.33813 -2.25037 -1.10231 0.184367 0.03000 2.4200 1.0079 7 1 -1.16374 -1.11791 -0.89380 0.160382 0.03000 2.4200 1.0079 16 atoms in molecule type 2: --------------------------------------------------------------------------------- Lbl AN X Y Z Charge Epsilon Sigma Mass --------------------------------------------------------------------------------- 1 6 0.67203 -2.82345 0.00263 -0.115000 0.07000 3.5500 12.0110 1 6 2.07203 -2.82345 0.00263 -0.115000 0.07000 3.5500 12.0110 1 6 2.76823 -1.61764 0.00263 -0.115000 0.07000 3.5500 12.0110 1 6 2.06824 -0.40521 0.00264 -0.115000 0.07000 3.5500 12.0110 1 14 0.67589 -0.40522 0.00264 0.150000 0.07000 3.5500 28.0860 1 104 -0.02420 -1.61760 0.00263 -0.115000 0.07000 3.5500 0.0000 2 1 0.13203 -3.75875 0.00263 0.115000 0.03000 2.4200 1.0079 2 1 2.61203 -3.75875 0.00263 0.115000 0.03000 2.4200 1.0079 2 1 2.60824 0.53010 0.00264 0.115000 0.03000 2.4200 1.0079 2 1 -1.10420 -1.61760 0.00263 0.115000 0.03000 2.4200 1.0079 3 8 -0.00411 0.77257 0.00264 -0.585000 0.17000 3.0700 15.9990 3 1 0.61978 1.50220 0.00264 0.435000 0.00000 0.0000 1.0079 4 6 4.27823 -1.61764 0.00263 0.115000 0.17000 3.8000 12.0110 4 1 4.63490 -0.74399 0.50704 0.000000 0.00000 0.0000 1.0079 4 1 4.63490 -2.49130 0.50704 0.000000 0.00000 0.0000 1.0079 4 1 4.63490 -1.61764 -1.00617 0.000000 0.00000 0.0000 1.0079 ========================================================================================== Molecule type 1: Center of mass = ( -0.0000 , 0.0000 , 0.0000 ) Moments of inertia = 3.144054E+02 2.801666E+03 3.027366E+03 Major principal axis = ( 0.999972 , 0.007210 , 0.002184 ) Inter principal axis = ( -0.007218 , 0.999967 , 0.003660 ) Minor principal axis = ( -0.002157 , -0.003676 , 0.999991 ) Characteristic lengths = ( 11.96 , 5.25 , 2.98 ) Total mass = 226.28 au Total charge = -0.0000 e Dipole moment = ( 9.8367 , 0.6848 , 0.8358 ) Total = 9.8959 Debye Translating and rotating molecule to standard orientation... Done New values: Center of mass = ( -0.0000 , 0.0000 , -0.0000 ) Moments of inertia = 3.144054E+02 2.801666E+03 3.027366E+03 Major principal axis = ( 1.000000 , 0.000000 , 0.000000 ) Inter principal axis = ( -0.000000 , 1.000000 , -0.000000 ) Minor principal axis = ( 0.000000 , 0.000000 , 1.000000 ) Characteristic lengths = ( 11.97 , 5.27 , 2.99 ) Total mass = 226.28 au Total charge = -0.0000 e Dipole moment = ( 9.8432 , 0.6168 , 0.8120 ) Total = 9.8959 Debye Molecule type 2: Center of mass = ( 1.6067 , -1.0929 , 0.0026 ) Moments of inertia = 1.205279E+02 2.859254E+02 4.033761E+02 Major principal axis = ( 0.795913 , -0.605411 , -0.000001 ) Inter principal axis = ( 0.605411 , 0.795913 , 0.000001 ) Minor principal axis = ( 0.000000 , -0.000002 , 1.000000 ) Characteristic lengths = ( 5.74 , 5.26 , 1.51 ) Total mass = 112.20 au Total charge = -0.0000 e Dipole moment = ( 2.3293 , 0.1593 , -0.0000 ) Total = 2.3347 Debye Translating and rotating molecule to standard orientation... Done New values: Center of mass = ( 0.0000 , 0.0000 , 0.0000 ) Moments of inertia = 1.205279E+02 2.859254E+02 4.033761E+02 Major principal axis = ( -1.000000 , 0.000000 , 0.000000 ) Inter principal axis = ( 0.000000 , 1.000000 , 0.000000 ) Minor principal axis = ( 0.000000 , 0.000000 , 1.000000 ) Characteristic lengths = ( 5.67 , 5.13 , 1.51 ) Total mass = 112.20 au Total charge = -0.0000 e Dipole moment = ( 1.7575 , 1.5369 , -0.0000 ) Total = 2.3347 Debye ========================================================================================== Starting the iterative process. ------------------------------------------------------------------------------------------ Step # 1 ------------------------------------------------------------------------------------------ Simulation process p01 initiated with pid 6822 Simulation process p02 initiated with pid 6823 p01> NVT thermalization initiated (from random configuration) on 14 Jun 2017 at 12:30:02 p02> NVT thermalization initiated (from random configuration) on 14 Jun 2017 at 12:30:02 p02> NPT thermalization initiated on 14 Jun 2017 at 12:41:16 p01> NPT thermalization initiated on 14 Jun 2017 at 12:41:17 p02> NPT production initiated on 14 Jun 2017 at 13:01:25 p01> NPT production initiated on 14 Jun 2017 at 13:01:27 p02> ----- NPT production finished on 14 Jun 2017 at 13:57:41 p01> ----- NPT production finished on 14 Jun 2017 at 13:57:53 Building the ASEC and vdW meanfields... In average, 99.97 molecules were selected from the production simulations to form the ASEC comprising a shell with minimum thickness of 15.352263400006278 AngstromDone. ------------------------------------------------------------------------------------------ Step # 2 ------------------------------------------------------------------------------------------ Simulation process p01 initiated with pid 6903 Simulation process p02 initiated with pid 6904 p02> NPT thermalization initiated (from previous configuration) on 14 Jun 2017 at 13:58:52 p01> NPT thermalization initiated (from previous configuration) on 14 Jun 2017 at 13:58:52 p02> NPT production initiated on 14 Jun 2017 at 14:05:14 p01> NPT production initiated on 14 Jun 2017 at 14:05:20 p02> ----- NPT production finished on 14 Jun 2017 at 14:23:58 p01> ----- NPT production finished on 14 Jun 2017 at 14:24:05 Building the ASEC and vdW meanfields... In average, 99.66 molecules were selected from the production simulations to form the ASEC comprising a shell with minimum thickness of 14.942583400006276 AngstromDone. ------------------------------------------------------------------------------------------ Step # 3 ------------------------------------------------------------------------------------------ Simulation process p01 initiated with pid 6945 p01> NPT thermalization initiated (from previous configuration) on 14 Jun 2017 at 14:24:45 Simulation process p02 initiated with pid 6946 p02> NPT thermalization initiated (from previous configuration) on 14 Jun 2017 at 14:24:45 p02> NPT production initiated on 14 Jun 2017 at 14:31:05 p01> NPT production initiated on 14 Jun 2017 at 14:31:06 p02> ----- NPT production finished on 14 Jun 2017 at 14:48:15 p01> ----- NPT production finished on 14 Jun 2017 at 14:48:15 Building the ASEC and vdW meanfields... In average, 99.0 molecules were selected from the production simulations to form the ASEC comprising a shell with minimum thickness of 14.79446440000628 AngstromDone. Diceplayer finished normally!