I am using Materials Studio 2017 R2 on Windows 10 machine with Intel Xeon. I am running a perl script on server (local) for multi temperature equilibration and obtain following error:
[mpiexec@DESKTOP-9AJSVQ0] ..\\hydra\\pm\\pmiserv\\pmiserv_cb.c (781): connection to proxy 0 at host DESKTOP-9AJSVQ0 failed
[mpiexec@DESKTOP-9AJSVQ0] ..\\hydra\\tools\\demux\\demux_select.c (100): callback returned error status
[mpiexec@DESKTOP-9AJSVQ0] ..\\hydra\\pm\\pmiserv\\pmiserv_pmci.c (500): error waiting for event
[mpiexec@DESKTOP-9AJSVQ0] ..\\hydra\\ui\\mpich\\mpiexec.c (1125): process manager error waiting for completion
Please advise.
Below the script:
#Anneal protocol 1
#!perl
use strict;
use Getopt::Long;
use MaterialsScript qw(:all);
my \\\$no = 80;
my \\\$FF = "COMPASS";
my \\\$T_init = 298;
my \\\$T_final = 600;
my \\\$ps_fs = 1000; #no of fs in ps
my \\\$doc = \\\$Documents{'PVA30_5_COM_Ew.xtd'};
my \\\$results = Modules->Forcite->Dynamics->Run(\\\$doc, Settings(
CurrentForcefield => \\\$FF,
TrajectoryRestart => "Yes",
AppendTrajectory => "Yes",
TimeStep => 0.1,
Ensemble3D => "NVT",
Temperature => 298,
NumberOfSteps => 100000,
TrajectoryFrequency => 1000));
my \\\$outTrajectory = \\\$results->Trajectory;
my \\\$results = Modules->Forcite->Dynamics->Run(\\\$outTrajectory, Settings(
CurrentForcefield => \\\$FF,
TrajectoryRestart => "Yes",
AppendTrajectory => "Yes",
Ensemble3D => "NPT",
Temperature => 298,
Pressure => 0.000101,
NumberOfSteps => 250*\\\$ps_fs,
TrajectoryFrequency => 1000,
StressXX => -0.000101,
StressYY => -0.000101,
StressZZ => -0.000101));
my \\\$outTrajectory = \\\$results->Trajectory;
my \\\$results = Modules->Forcite->Dynamics->Run(\\\$doc, Settings(
CurrentForcefield => \\\$FF,
TrajectoryRestart => "Yes",
AppendTrajectory => "Yes",
Ensemble3D => "NVT",
Temperature => 400,
NumberOfSteps => 200*\\\$ps_fs,
TrajectoryFrequency => 1000));
my \\\$outTrajectory = \\\$results->Trajectory;
my \\\$results = Modules->Forcite->Dynamics->Run(\\\$doc, Settings(
CurrentForcefield => \\\$FF,
TrajectoryRestart => "Yes",
AppendTrajectory => "Yes",
Ensemble3D => "NVT",
Temperature => 550,
NumberOfSteps => 200*\\\$ps_fs,
TrajectoryFrequency => 1000));
my \\\$outTrajectory = \\\$results->Trajectory;
my \\\$results = Modules->Forcite->Dynamics->Run(\\\$doc, Settings(
CurrentForcefield => \\\$FF,
TrajectoryRestart => "Yes",
AppendTrajectory => "Yes",
Ensemble3D => "NVT",
Temperature => 298,
NumberOfSteps => 150*\\\$ps_fs,
TrajectoryFrequency => 1000));
my \\\$outTrajectory = \\\$results->Trajectory;
my \\\$results = Modules->Forcite->Dynamics->Run(\\\$doc, Settings(
CurrentForcefield => \\\$FF,
TrajectoryRestart => "Yes",
AppendTrajectory => "Yes",
Ensemble3D => "NVT",
Temperature => 750,
NumberOfSteps => 200*\\\$ps_fs,
TrajectoryFrequency => 1000));
my \\\$outTrajectory = \\\$results->Trajectory;
my \\\$results = Modules->Forcite->Dynamics->Run(\\\$doc, Settings(
CurrentForcefield => \\\$FF,
TrajectoryRestart => "Yes",
AppendTrajectory => "Yes",
Ensemble3D => "NVT",
Temperature => 1000,
NumberOfSteps => 350*\\\$ps_fs,
TrajectoryFrequency => 1000));
my \\\$outTrajectory = \\\$results->Trajectory;
my \\\$results = Modules->Forcite->Dynamics->Run(\\\$doc, Settings(
CurrentForcefield => \\\$FF,
TrajectoryRestart => "Yes",
AppendTrajectory => "Yes",
Ensemble3D => "NVT",
Temperature => 850,
NumberOfSteps => 200*\\\$ps_fs,
TrajectoryFrequency => 1000));
my \\\$outTrajectory = \\\$results->Trajectory;
my \\\$results = Modules->Forcite->Dynamics->Run(\\\$doc, Settings(
CurrentForcefield => \\\$FF,
TrajectoryRestart => "Yes",
AppendTrajectory => "Yes",
Ensemble3D => "NVT",
Temperature => 600,
NumberOfSteps => 150*\\\$ps_fs,
TrajectoryFrequency => 1000));
my \\\$outTrajectory = \\\$results->Trajectory;
my \\\$results = Modules->Forcite->Dynamics->Run(\\\$doc, Settings(
CurrentForcefield => \\\$FF,
TrajectoryRestart => "Yes",
AppendTrajectory => "Yes",
Ensemble3D => "NVT",
Temperature => 450,
NumberOfSteps => 200*\\\$ps_fs,
TrajectoryFrequency => 1000));
my \\\$outTrajectory = \\\$results->Trajectory;
my \\\$results = Modules->Forcite->Dynamics->Run(\\\$doc, Settings(
CurrentForcefield => \\\$FF,
TrajectoryRestart => "Yes",
AppendTrajectory => "Yes",
Ensemble3D => "NVT",
Temperature => 298,
NumberOfSteps => 250*\\\$ps_fs,
TrajectoryFrequency => 1000));
my \\\$outTrajectory = \\\$results->Trajectory;
