标题: 求助：Linux版本中forcite模块如何提交任务 [打印本页] 作者Author: cdcdcd 时间: 2021-5-15 13:07 标题: 求助：Linux版本中forcite模块如何提交任务 各位老师好！
请问如何将win版本Ms软件中forcite模块的任务提交到Linux版本中去。
提交任务时需要 xsd 和pl 文件，可是我在我的win版本中找不到pl文件。请问应该在哪里得到？
谢谢赐教！ 作者Author: sige 时间: 2021-7-9 09:37
Run Forcite/Forcite Plus Batch Jobs:
First, prepare the .xsd file that contains the structure of the system you want to simulate and .pl file that contains MaterialsScript to execute Forcite:
The .pl file can be created by the following way:
Choose Files -> New… from toolbar and “Perl Script” and click OK.
New script file will be created. Rename the file to such as “TestForcite.pl”
In testForcite.pl file, add the following three lines after the “use MaterialsScript qw(:all);”
my %Args;
GetOptions(\%Args, "Structure=s");
my $doc = $Documents{"your_file.xsd"};
(Here “your_file.xsd” must be changed to your xsd filename)
Open the xsd file.
Open Forcite calculation dialogue and setup configuration as you do usually.
Click on the small down-arrow part that is on the right next to the Run button, and click “Copy Script”.
Open the TestForcite.pl file and right-click on the last blank line and choose “Paste”.
You will have something like this:
#!perl
use strict;
use Getopt::Long;
use MaterialsScript qw(:all);
my %Args;
GetOptions(\%Args, "Structure=s");
my $doc = $Documents{"your_file.xsd"};
my $results = Modules->Forcite->Dynamics->Run($doc, Settings(
CurrentForcefield => "COMPASSII",
ChargeAssignment => "Forcefield assigned",
Ensemble3D => "NVT",
NumberOfSteps => 50000,
TrajectoryFrequency => 10000));
my $outTrajectory = $results->Trajectory;
This example reflects the Forcite configuration and setting, it may differ from your script.
Once xsd and perl script files are prepared, which should be in the folder of the “New Projects” you define in Tools -> Options -> Locations. Transfer them from this location to the HPC server using scp or FileZilla on your PC.
Next, run the following commands on any HPC login server:
> cd /hpctmp2/
> qsub perl_script作者Author: userzk 时间: 2022-4-18 14:32
楼主现在解决linux中forcite模块的任务提交了嘛，我现在也在做这一块，不知道如何提交作者Author: RUSTYMI 时间: 2023-6-29 15:52
请问楼主是否解决了Linux中Forcite任务的提交，是否有脚本编写的教程可以分享一下呢，感谢您作者Author: 呃呃呃 时间: 2025-1-12 15:11
请问楼主是否解决了Linux中Forcite任务的提交，我用了自带的RunMatScript.sh文件，但告诉我没有MatServe.pl权限