HideyoshiNakazone/DicePlayer
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity
Files
0d877e3dcef0f5c2c63144f3298dbf604fda0ae9
DicePlayer/run.log
Vitor Hideyoshi 0d877e3dce Dice Player Translation, Initial work on Dice Processes 
This commit adds the functions responsible for creating Dice inputs and calling dice it self, the original functions were removed from the Dice.py file and added to SetGlobals' Internal and Dice classes

Signed-off-by: Vitor Hideyoshi <vitor.h.n.batista@gmail.com>
2021-12-06 21:20:35 -03:00

239 lines
12 KiB
Plaintext
Raw Blame History

##########################################################################################
############# Welcome to DICEPLAYER version 1.0 #############
##########################################################################################
Your python version is 3.6.9 (default, Jan 26 2021, 15:33:00)
[GCC 8.4.0]
Program started on Friday, 05 Nov 2021 at 04:36:09
Environment variables:
OMP_STACKSIZE = Not set
==========================================================================================
CONTROL variables being used in this run:
------------------------------------------------------------------------------------------
altsteps = 20000
cyc = 1
freq = no
ghosts = no
lps = no
maxcyc = 3
maxstep = 0.3
nprocs = 4
opt = no
qmprog = g16
readhessian = no
switchcyc = 3
tol_factor = 1.2
vdwforces = no
------------------------------------------------------------------------------------------
DICE variables being used in this run:
------------------------------------------------------------------------------------------
combrule = *
dens = 0.75
init = yes
isave = 1000
ljname = phb.pot
ncores = 3
nmol = 1 100
nstep = 40000 60000 50000
outname = phb
press = 1.0
progname = dice
temp = 300.0
title = Diceplayer run
upbuf = 360
------------------------------------------------------------------------------------------
GAUSSIAN variables being used in this run:
------------------------------------------------------------------------------------------
chgmult = 0 1
level = MP2/aug-cc-pVTZ
pop = chelpg
qmprog = g16
==========================================================================================
Program dice found at /usr/local/bin/dice
Program g16 found at /usr/local/g16/g16
Program formchk found at /usr/local/g16/formchk
==========================================================================================
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 - PHENOL:
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 - PLACEHOLDER:
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 step01/p01 initiated with pid 7039
Simulation process step01/p02 initiated with pid 7040
Simulation process step01/p03 initiated with pid 7041
Simulation process step01/p04 initiated with pid 7042
p03> NVT thermalization initiated (from random configuration) on 05 Nov 2021 at 04:36:09
p03> NPT thermalization initiated on 05 Nov 2021 at 04:42:40
p01> NVT thermalization initiated (from random configuration) on 05 Nov 2021 at 04:36:09
p01> NPT thermalization initiated on 05 Nov 2021 at 04:42:40
p04> NVT thermalization initiated (from random configuration) on 05 Nov 2021 at 04:36:09
p04> NPT thermalization initiated on 05 Nov 2021 at 04:42:52
p02> NVT thermalization initiated (from random configuration) on 05 Nov 2021 at 04:36:09
p02> NPT thermalization initiated on 05 Nov 2021 at 04:42:54
------------------------------------------------------------------------------------------
Step # 2
------------------------------------------------------------------------------------------
Simulation process step02/p01 initiated with pid 7127
Simulation process step02/p02 initiated with pid 7128
Simulation process step02/p03 initiated with pid 7129
Simulation process step02/p04 initiated with pid 7130
p02> NVT thermalization initiated (from random configuration) on 05 Nov 2021 at 05:04:04
p02> NPT thermalization initiated on 05 Nov 2021 at 05:10:41
p01> NVT thermalization initiated (from random configuration) on 05 Nov 2021 at 05:04:04
p01> NPT thermalization initiated on 05 Nov 2021 at 05:10:49
p03> NVT thermalization initiated (from random configuration) on 05 Nov 2021 at 05:04:04
p03> NPT thermalization initiated on 05 Nov 2021 at 05:10:51
p04> NVT thermalization initiated (from random configuration) on 05 Nov 2021 at 05:04:04
p04> NPT thermalization initiated on 05 Nov 2021 at 05:10:57
------------------------------------------------------------------------------------------
Step # 3
------------------------------------------------------------------------------------------
Simulation process step03/p01 initiated with pid 7182
Simulation process step03/p02 initiated with pid 7183
Simulation process step03/p03 initiated with pid 7184
Simulation process step03/p04 initiated with pid 7185
p04> NVT thermalization initiated (from random configuration) on 05 Nov 2021 at 05:32:04
p04> NPT thermalization initiated on 05 Nov 2021 at 05:38:40
p01> NVT thermalization initiated (from random configuration) on 05 Nov 2021 at 05:32:04
p01> NPT thermalization initiated on 05 Nov 2021 at 05:38:46
p03> NVT thermalization initiated (from random configuration) on 05 Nov 2021 at 05:32:04
p03> NPT thermalization initiated on 05 Nov 2021 at 05:38:51
p02> NVT thermalization initiated (from random configuration) on 05 Nov 2021 at 05:32:04
p02> NPT thermalization initiated on 05 Nov 2021 at 05:38:51
Reference in New Issue View Git Blame Copy Permalink