Help to install CRYSTAL17 parallel execution
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Dear users
Please i need help to install the CRYSTAL17 Parallel execution. The serial sequence that i have previously installed works well.
Many thanks in advance -
Hi othmen1983,
Could you please provide more information about your setup?
Specifically, are you using a Linux system?
Which version and distribution of MPI do you have on your machine? -
In any case, you can take a look at this link. Here, you will find instructions on how to install the parallel version of CRYSTAL, both from executable and object files (see paragraphs 2 and 3). The instructions refer to the latest version of the code, which is CRYSTAL23, but I think the procedure is similar for CRYSTAL17.
Another useful reference is the tutorial on "How to run", see overview and parallel run sections.
Hope this helps!
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Thankyou very much for your response. I have mpirun (Open MPI) 4.0.3 on my ubuntu system. How to proceed. thanks in advance
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Hi othmen1983,
What you need to do next depends on whether you have aPcrystalexecutable or the OBJ files to compile.If you have the executable, you can check if it runs correctly on your machine by downloading the input file INPUT and placing it in an empty folder (ensure the file is named INPUT, without any extension).
After that you can run this command in the same folder:mpirun -np 2 path/to/crystal/exe/PcrystalIf you see the output correctly on your screen, it means the executable is working as intended. The final step is to create launch scripts to manage input, output, and temporary files.
Example scripts for CRYSTAL23 are available here (they should also work with CRYSTAL17). A brief explanation on how to use them can be found in the How to run tutorial.
Unfortunately, these scripts only work on simple machines, such as workstations. If you need to run Pcrystal on a cluster with a queuing system like Slurm, you will need dedicated scripts.
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Thank you very much for your kind response.
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