SetGlobas/MolHandling(fixes)/DicePlayer Translation
Fixed Numerus functions in the SetGlobals file and MolHandling, translated DicePlayer and tested till printing of initial geometry for cyc==1 Signed-off-by: Vitor Hideyoshi <vitor.h.n.batista@gmail.com>
This commit is contained in:
97
run.log
97
run.log
@@ -2,34 +2,38 @@
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############# Welcome to DICEPLAYER version 1.0 #############
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##########################################################################################
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Your python version is 3.6.1 (default, Apr 24 2017, 06:18:27)
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[GCC 4.2.1 Compatible Apple LLVM 8.0.0 (clang-800.0.42.1)]
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Your python version is 3.8.8 (default, Apr 13 2021, 19:58:26)
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[GCC 7.3.0]
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Program started on Wednesday, 14 Jun 2017 at 12:30:02
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Program started on Saturday, 25 Sep 2021 at 15:24:31
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Environment variables:
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OMP_STACKSIZE = 32M
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OMP_STACKSIZE = Not set
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==========================================================================================
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CONTROL variables being used in this run:
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------------------------------------------------------------------------------------------
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altsteps = 20000
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cyc = 1
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freq = no
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ghosts = no
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initcyc = 1
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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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opt = no
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qmprog = g09
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switch_step = 3
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zipprog = gzip
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readhessian = no
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switchcyc = 3
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tol_factor = 1.2
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vdwforces = no
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------------------------------------------------------------------------------------------
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DICE variables being used in this run:
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------------------------------------------------------------------------------------------
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combrule = *
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dens = 0.75
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isave = 1000
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ljname = phb.pot
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@@ -38,6 +42,7 @@ nmol = 1 100
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nstep = 40000 60000 50000
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outname = phb
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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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@@ -45,15 +50,13 @@ title = Diceplayer run
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GAUSSIAN variables being used in this run:
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------------------------------------------------------------------------------------------
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chglevel = MP2/aug-cc-pVTZ
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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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==========================================================================================
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Program dice found at /usr/local/bin/dice
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==========================================================================================
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Potential parameters from file phb.pot:
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------------------------------------------------------------------------------------------
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@@ -136,11 +139,11 @@ Molecule type 1:
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Translating and rotating molecule to standard orientation... Done
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New values:
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Center of mass = ( -0.0000 , 0.0000 , -0.0000 )
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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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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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Minor principal axis = ( -0.000000 , 0.000000 , 1.000000 )
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Characteristic lengths = ( 11.97 , 5.27 , 2.99 )
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Total mass = 226.28 au
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Total charge = -0.0000 e
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@@ -162,68 +165,14 @@ Molecule type 2:
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Translating and rotating molecule to standard orientation... Done
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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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Characteristic lengths = ( 5.67 , 5.13 , 1.51 )
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Center of mass = ( 1.6067 , -1.0929 , 0.0026 )
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Moments of inertia = 1.561638E+02 6.739391E+02 8.270247E+02
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Major principal axis = ( 0.899747 , -0.436411 , 0.000541 )
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Inter principal axis = ( 0.436411 , 0.899747 , -0.001219 )
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Minor principal axis = ( 0.000045 , 0.001333 , 0.999999 )
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Characteristic lengths = ( 5.67 , 5.05 , 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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Dipole moment = ( 1.8148 , 1.4689 , -0.0016 ) 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 p01 initiated with pid 6822
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Simulation process p02 initiated with pid 6823
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p01> NVT thermalization initiated (from random configuration) on 14 Jun 2017 at 12:30:02
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p02> NVT thermalization initiated (from random configuration) on 14 Jun 2017 at 12:30:02
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p02> NPT thermalization initiated on 14 Jun 2017 at 12:41:16
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p01> NPT thermalization initiated on 14 Jun 2017 at 12:41:17
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p02> NPT production initiated on 14 Jun 2017 at 13:01:25
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p01> NPT production initiated on 14 Jun 2017 at 13:01:27
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p02> ----- NPT production finished on 14 Jun 2017 at 13:57:41
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p01> ----- NPT production finished on 14 Jun 2017 at 13:57:53
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Building the ASEC and vdW meanfields... In average, 99.97 molecules were selected from the production simulations to form the
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ASEC comprising a shell with minimum thickness of 15.352263400006278 AngstromDone.
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------------------------------------------------------------------------------------------
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Step # 2
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------------------------------------------------------------------------------------------
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Simulation process p01 initiated with pid 6903
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Simulation process p02 initiated with pid 6904
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p02> NPT thermalization initiated (from previous configuration) on 14 Jun 2017 at 13:58:52
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p01> NPT thermalization initiated (from previous configuration) on 14 Jun 2017 at 13:58:52
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p02> NPT production initiated on 14 Jun 2017 at 14:05:14
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p01> NPT production initiated on 14 Jun 2017 at 14:05:20
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p02> ----- NPT production finished on 14 Jun 2017 at 14:23:58
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p01> ----- NPT production finished on 14 Jun 2017 at 14:24:05
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Building the ASEC and vdW meanfields... In average, 99.66 molecules were selected from the production simulations to form the
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ASEC comprising a shell with minimum thickness of 14.942583400006276 AngstromDone.
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------------------------------------------------------------------------------------------
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Step # 3
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------------------------------------------------------------------------------------------
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Simulation process p01 initiated with pid 6945
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p01> NPT thermalization initiated (from previous configuration) on 14 Jun 2017 at 14:24:45
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Simulation process p02 initiated with pid 6946
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p02> NPT thermalization initiated (from previous configuration) on 14 Jun 2017 at 14:24:45
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p02> NPT production initiated on 14 Jun 2017 at 14:31:05
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p01> NPT production initiated on 14 Jun 2017 at 14:31:06
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p02> ----- NPT production finished on 14 Jun 2017 at 14:48:15
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p01> ----- NPT production finished on 14 Jun 2017 at 14:48:15
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Building the ASEC and vdW meanfields... In average, 99.0 molecules were selected from the production simulations to form the
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ASEC comprising a shell with minimum thickness of 14.79446440000628 AngstromDone.
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Diceplayer finished normally!
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