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how to automate a Moldex3D project run in command line

how to automate a Moldex3D project run in command line

how to automate a Moldex3D project run in command line

(OP)
Hello,

I would like to run Moldex3D in command line, along with a script that automates the analysis and the export of results of the analysis I am doing. How can I do it?

Any help would be really appreciated,

Best regards,
AndradeSilva

RE: how to automate a Moldex3D project run in command line

I suggest you contact customer support at moldex3d. if you tell them what you are trying to do they'll probably work with you.

Failing that, google says

Moldex3D Solver Command-Line Tool, a Linux executable one to launch Moldex3D or create PBS console program, is located at /opt/Moldex3D/Rxx/x64/Bin.

Usage 1 (Launch Moldex3D computing):

MDXSolverCommandlineTool -launch {bjs_file_path} {run_index} {module_index} {nprocess} {compute_node_file_path}

– bjs_file_path: The full path of MDXBatchRun.bjs.

– run_index: The index of the run to launch.

– module_index: The index of the module to launch.

– nprocess: Number of total MPI processes to launch.

– compute_node_file_path: The full path of the file containing nodes to use for computing.

The following environmental variables MUST be set before running the program.

– lmserver, lmport

– Example:

– export lmserver=192.168.1.1

– export lmport=2556

Usage 2 (Create PBS script for Moldex3D computing)

MDXSolverCommandlineTool -create_pbs_script {bjs_file_path} {nnode} {ppn} {job_script_output_folder}

– bjs_file_path: The full path of MDXBatchRun.bjs.

– nnode: Number of total node to use.

– ppn: Number of MPI processes to launch per node.

– job_script_output_folder: Output folder of the script

The following environmental variables MUST be set before running the program.

– lmserver, lmport

– Example:

– export lmserver=192.168.1.1

– export lmport=2556

Cheers

Greg Locock


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RE: how to automate a Moldex3D project run in command line

(OP)
Hello,

Thank you for your help. The problem is that I have a windows pc. Is the command that you stated above valid for windows?

Best regards,

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