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Dice Processes

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This commit creates and fixes the Dice process: NVT.ter, NPT.ter, NPT.eq

Signed-off-by: Vitor Hideyoshi <vitor.h.n.batista@gmail.com>
This commit is contained in:
Vitor Hideyoshi
2021-11-26 13:14:59 +00:00
parent 0d877e3dce
commit 49d509029f
17 changed files with 272 additions and 5805 deletions
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32
run.log.backup
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@@ -5,7 +5,7 @@
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 04:35:58
Program started on Saturday, 20 Nov 2021 at 13:29:59
Environment variables:
OMP_STACKSIZE = Not set
@@ -15,11 +15,11 @@ OMP_STACKSIZE = Not set
------------------------------------------------------------------------------------------
altsteps = 20000
cyc = 1
freq = no
ghosts = no
initcyc = 1
lps = no
maxcyc = 3
maxcyc = 4
maxstep = 0.3
nprocs = 4
opt = no
@@ -35,15 +35,15 @@ vdwforces = no
combrule = *
dens = 0.75
init = yes
isave = 1000
ljname = phb.pot
ljname = phb.ljc
ncores = 3
nmol = 1 100
nmol = 1 50
nstep = 40000 60000 50000
outname = phb
press = 1.0
progname = dice
randominit = first
temp = 300.0
title = Diceplayer run
upbuf = 360
@@ -65,7 +65,7 @@ Program g16 found at /usr/local/g16/g16
Program formchk found at /usr/local/g16/formchk
==========================================================================================
Potential parameters from file phb.pot:
Potential parameters from file phb.ljc:
------------------------------------------------------------------------------------------
Combination rule: *
@@ -131,7 +131,7 @@ Lbl AN X Y Z Charge Epsilon Sigma Mass
==========================================================================================
Molecule type 1 - PHENOL:
Molecule type 1 - PHENOL_BLUE:
Center of mass = ( -0.0000 , 0.0000 , 0.0000 )
Moments of inertia = 3.144054E+02 2.801666E+03 3.027366E+03
@@ -190,3 +190,19 @@ Starting the iterative process.
Step # 1
------------------------------------------------------------------------------------------
Simulation process simfiles/step01/p01 initiated with pid 14014
p01> NVT thermalization initiated (from random configuration) on 20 Nov 2021 at 13:29:59
Simulation process simfiles/step01/p02 initiated with pid 14015
p02> NVT thermalization initiated (from random configuration) on 20 Nov 2021 at 13:29:59
Simulation process simfiles/step01/p03 initiated with pid 14016
p03> NVT thermalization initiated (from random configuration) on 20 Nov 2021 at 13:29:59
Simulation process simfiles/step01/p04 initiated with pid 14017
p04> NVT thermalization initiated (from random configuration) on 20 Nov 2021 at 13:29:59
p03> NPT thermalization finished (from previous configuration) on 20 Nov 2021 at 13:31:50
p01> NPT thermalization finished (from previous configuration) on 20 Nov 2021 at 13:31:51
p04> NPT thermalization finished (from previous configuration) on 20 Nov 2021 at 13:31:52
p02> NPT thermalization finished (from previous configuration) on 20 Nov 2021 at 13:31:52
p03> NPT production initiated on 20 Nov 2021 at 13:34:53
p02> NPT production initiated on 20 Nov 2021 at 13:34:57
p01> NPT production initiated on 20 Nov 2021 at 13:34:58
p04> NPT production initiated on 20 Nov 2021 at 13:35:00