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>
This commit is contained in:
85
run.log
85
run.log
@@ -2,10 +2,10 @@
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############# Welcome to DICEPLAYER version 1.0 #############
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##########################################################################################
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Your python version is 3.8.12 (default, Oct 7 2021, 05:40:48)
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[GCC 11.1.0]
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Your python version is 3.6.9 (default, Jan 26 2021, 15:33:00)
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[GCC 8.4.0]
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Program started on Sunday, 24 Oct 2021 at 00:46:13
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Program started on Friday, 05 Nov 2021 at 04:36:09
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Environment variables:
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OMP_STACKSIZE = Not set
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@@ -21,9 +21,9 @@ ghosts = no
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lps = no
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maxcyc = 3
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maxstep = 0.3
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nprocs = 2
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nprocs = 4
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opt = no
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qmprog = g09
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qmprog = g16
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readhessian = no
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switchcyc = 3
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tol_factor = 1.2
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@@ -35,9 +35,10 @@ vdwforces = no
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combrule = *
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dens = 0.75
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init = yes
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isave = 1000
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ljname = phb.pot
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ncores = 1
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ncores = 3
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nmol = 1 100
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nstep = 40000 60000 50000
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outname = phb
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@@ -45,6 +46,7 @@ press = 1.0
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progname = dice
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temp = 300.0
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title = Diceplayer run
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upbuf = 360
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------------------------------------------------------------------------------------------
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GAUSSIAN variables being used in this run:
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@@ -53,9 +55,15 @@ title = Diceplayer run
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chgmult = 0 1
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level = MP2/aug-cc-pVTZ
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pop = chelpg
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qmprog = g09
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qmprog = g16
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==========================================================================================
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Program dice found at /usr/local/bin/dice
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Program g16 found at /usr/local/g16/g16
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Program formchk found at /usr/local/g16/formchk
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==========================================================================================
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Potential parameters from file phb.pot:
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------------------------------------------------------------------------------------------
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@@ -123,7 +131,7 @@ Lbl AN X Y Z Charge Epsilon Sigma Mass
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==========================================================================================
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Molecule type 1:
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Molecule type 1 - PHENOL:
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Center of mass = ( -0.0000 , 0.0000 , 0.0000 )
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Moments of inertia = 3.144054E+02 2.801666E+03 3.027366E+03
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@@ -149,7 +157,7 @@ Molecule type 1:
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Dipole moment = ( 9.8432 , 0.6168 , 0.8120 ) Total = 9.8959 Debye
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Molecule type 2:
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Molecule type 2 - PLACEHOLDER:
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Center of mass = ( 1.6067 , -1.0929 , 0.0026 )
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Moments of inertia = 1.205279E+02 2.859254E+02 4.033761E+02
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@@ -166,12 +174,65 @@ Molecule type 2:
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New values:
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Center of mass = ( 0.0000 , -0.0000 , 0.0000 )
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Moments of inertia = 1.205279E+02 2.859254E+02 4.033761E+02
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Major principal axis = ( 1.000000 , -0.000000 , 0.000000 )
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Inter principal axis = ( 0.000000 , 1.000000 , -0.000000 )
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Minor principal axis = ( -0.000000 , 0.000000 , 1.000000 )
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Major principal axis = ( -1.000000 , 0.000000 , 0.000000 )
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Inter principal axis = ( 0.000000 , 1.000000 , 0.000000 )
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Minor principal axis = ( 0.000000 , 0.000000 , 1.000000 )
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Characteristic lengths = ( 5.67 , 5.13 , 1.51 )
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Total mass = 112.20 au
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Total charge = -0.0000 e
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Dipole moment = ( 1.7575 , 1.5369 , -0.0000 ) Total = 2.3347 Debye
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==========================================================================================
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Starting the iterative process.
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------------------------------------------------------------------------------------------
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Step # 1
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------------------------------------------------------------------------------------------
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Simulation process step01/p01 initiated with pid 7039
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Simulation process step01/p02 initiated with pid 7040
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Simulation process step01/p03 initiated with pid 7041
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Simulation process step01/p04 initiated with pid 7042
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p03> NVT thermalization initiated (from random configuration) on 05 Nov 2021 at 04:36:09
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p03> NPT thermalization initiated on 05 Nov 2021 at 04:42:40
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p01> NVT thermalization initiated (from random configuration) on 05 Nov 2021 at 04:36:09
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p01> NPT thermalization initiated on 05 Nov 2021 at 04:42:40
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p04> NVT thermalization initiated (from random configuration) on 05 Nov 2021 at 04:36:09
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p04> NPT thermalization initiated on 05 Nov 2021 at 04:42:52
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p02> NVT thermalization initiated (from random configuration) on 05 Nov 2021 at 04:36:09
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p02> NPT thermalization initiated on 05 Nov 2021 at 04:42:54
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------------------------------------------------------------------------------------------
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Step # 2
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------------------------------------------------------------------------------------------
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Simulation process step02/p01 initiated with pid 7127
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Simulation process step02/p02 initiated with pid 7128
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Simulation process step02/p03 initiated with pid 7129
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Simulation process step02/p04 initiated with pid 7130
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p02> NVT thermalization initiated (from random configuration) on 05 Nov 2021 at 05:04:04
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p02> NPT thermalization initiated on 05 Nov 2021 at 05:10:41
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p01> NVT thermalization initiated (from random configuration) on 05 Nov 2021 at 05:04:04
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p01> NPT thermalization initiated on 05 Nov 2021 at 05:10:49
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p03> NVT thermalization initiated (from random configuration) on 05 Nov 2021 at 05:04:04
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p03> NPT thermalization initiated on 05 Nov 2021 at 05:10:51
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p04> NVT thermalization initiated (from random configuration) on 05 Nov 2021 at 05:04:04
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p04> NPT thermalization initiated on 05 Nov 2021 at 05:10:57
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------------------------------------------------------------------------------------------
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Step # 3
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------------------------------------------------------------------------------------------
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Simulation process step03/p01 initiated with pid 7182
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Simulation process step03/p02 initiated with pid 7183
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Simulation process step03/p03 initiated with pid 7184
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Simulation process step03/p04 initiated with pid 7185
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p04> NVT thermalization initiated (from random configuration) on 05 Nov 2021 at 05:32:04
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p04> NPT thermalization initiated on 05 Nov 2021 at 05:38:40
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p01> NVT thermalization initiated (from random configuration) on 05 Nov 2021 at 05:32:04
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p01> NPT thermalization initiated on 05 Nov 2021 at 05:38:46
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p03> NVT thermalization initiated (from random configuration) on 05 Nov 2021 at 05:32:04
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p03> NPT thermalization initiated on 05 Nov 2021 at 05:38:51
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p02> NVT thermalization initiated (from random configuration) on 05 Nov 2021 at 05:32:04
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p02> NPT thermalization initiated on 05 Nov 2021 at 05:38:51
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