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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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108
run.log
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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 04:36:09
Program started on Saturday, 20 Nov 2021 at 14:52:20
Environment variables:
OMP_STACKSIZE = Not set
@@ -15,9 +15,9 @@ OMP_STACKSIZE = Not set
------------------------------------------------------------------------------------------
altsteps = 20000
cyc = 1
freq = no
ghosts = no
initcyc = 1
lps = no
maxcyc = 3
maxstep = 0.3
@@ -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
@@ -190,49 +190,67 @@ 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
Simulation process simfiles/step01/p02 initiated with pid 15516
p02> NVT thermalization initiated (from random configuration) on 20 Nov 2021 at 14:52:20
Simulation process simfiles/step01/p01 initiated with pid 15515
p01> NVT thermalization initiated (from random configuration) on 20 Nov 2021 at 14:52:20
Simulation process simfiles/step01/p03 initiated with pid 15517
p03> NVT thermalization initiated (from random configuration) on 20 Nov 2021 at 14:52:20
Simulation process simfiles/step01/p04 initiated with pid 15518
p04> NVT thermalization initiated (from random configuration) on 20 Nov 2021 at 14:52:20
p03> NPT thermalization finished (from previous configuration) on 20 Nov 2021 at 14:54:12
p04> NPT thermalization finished (from previous configuration) on 20 Nov 2021 at 14:54:13
p02> NPT thermalization finished (from previous configuration) on 20 Nov 2021 at 14:54:13
p01> NPT thermalization finished (from previous configuration) on 20 Nov 2021 at 14:54:13
p03> NPT production initiated on 20 Nov 2021 at 14:57:16
p02> NPT production initiated on 20 Nov 2021 at 14:57:19
p04> NPT production initiated on 20 Nov 2021 at 14:57:20
p01> NPT production initiated on 20 Nov 2021 at 14:57:21
p03> ----- NPT production finished on 20 Nov 2021 at 15:00:16
p02> ----- NPT production finished on 20 Nov 2021 at 15:00:21
p04> ----- NPT production finished on 20 Nov 2021 at 15:00:23
p01> ----- NPT production finished on 20 Nov 2021 at 15:00:27
------------------------------------------------------------------------------------------
+----------------------------------------------------------------------------------------+
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
Simulation process simfiles/step02/p02 initiated with pid 15559
p02> NPT thermalization finished (from previous configuration) on 20 Nov 2021 at 15:00:27
Simulation process simfiles/step02/p01 initiated with pid 15558
p01> NPT thermalization finished (from previous configuration) on 20 Nov 2021 at 15:00:27
Simulation process simfiles/step02/p03 initiated with pid 15560
p03> NPT thermalization finished (from previous configuration) on 20 Nov 2021 at 15:00:27
Simulation process simfiles/step02/p04 initiated with pid 15561
p04> NPT thermalization finished (from previous configuration) on 20 Nov 2021 at 15:00:27
p03> NPT production initiated on 20 Nov 2021 at 15:01:30
p01> NPT production initiated on 20 Nov 2021 at 15:01:30
p02> NPT production initiated on 20 Nov 2021 at 15:01:31
p04> NPT production initiated on 20 Nov 2021 at 15:01:31
p03> ----- NPT production finished on 20 Nov 2021 at 15:04:29
p02> ----- NPT production finished on 20 Nov 2021 at 15:04:33
p01> ----- NPT production finished on 20 Nov 2021 at 15:04:34
p04> ----- NPT production finished on 20 Nov 2021 at 15:04:37
------------------------------------------------------------------------------------------
+----------------------------------------------------------------------------------------+
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
Simulation process simfiles/step03/p01 initiated with pid 15661
p01> NPT thermalization finished (from previous configuration) on 20 Nov 2021 at 15:04:37
Simulation process simfiles/step03/p02 initiated with pid 15662
p02> NPT thermalization finished (from previous configuration) on 20 Nov 2021 at 15:04:37
Simulation process simfiles/step03/p04 initiated with pid 15664
p04> NPT thermalization finished (from previous configuration) on 20 Nov 2021 at 15:04:37
Simulation process simfiles/step03/p03 initiated with pid 15663
p03> NPT thermalization finished (from previous configuration) on 20 Nov 2021 at 15:04:37
p03> NPT production initiated on 20 Nov 2021 at 15:05:41
p01> NPT production initiated on 20 Nov 2021 at 15:05:42
p04> NPT production initiated on 20 Nov 2021 at 15:05:42
p02> NPT production initiated on 20 Nov 2021 at 15:05:44
p01> ----- NPT production finished on 20 Nov 2021 at 15:08:44
p03> ----- NPT production finished on 20 Nov 2021 at 15:08:45
p04> ----- NPT production finished on 20 Nov 2021 at 15:08:48
p02> ----- NPT production finished on 20 Nov 2021 at 15:08:51
+----------------------------------------------------------------------------------------+