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Jobex: Structure Optimization and Molecular Dynamics
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Running PES scan in parallel with scanprep
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Topic: Running PES scan in parallel with scanprep (Read 6450 times)
Jerry
Jr. Member
Posts: 16
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Running PES scan in parallel with scanprep
«
on:
May 06, 2015, 01:44:53 PM »
Hi,
Is it possible to run a PES scan in parallel (SMP or MPI) when using the scanprep script?
Thank you,
Jerry
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christof.haettig
Global Moderator
Sr. Member
Posts: 291
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Re: Running PES scan in parallel with scanprep
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Reply #1 on:
September 30, 2015, 03:13:31 PM »
should work. if it doesn't send a message to the help desk.
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TURBOMOLE Users Forum
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TURBOMOLE Modules
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Jobex: Structure Optimization and Molecular Dynamics
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Running PES scan in parallel with scanprep