Dear All,
I have been trying to compile the MPI version of AMBER20 using cmake without any luck. The traditional installation procedure does not work in parallel installation.
The main issue is with the mpi4py as far as I see. The other MPI codes seem to compile ok, but the MMPBSA.py.MPI has serious issues. There are several discussion in the mailing list trying to provide some solution (almost a year ago). Is there any solution yet for this problem? The miniconda installs properly, which should install mpi4py, but it does not work. AMBER18 did not have this issue, where the MMPBSA.py.MPI was running properly.
Specifically, the discussion in
http://archive.ambermd.org/202102/0060.html
is exactly the same problems I am having. Any suggestions are appreciated.
Best regards,
Ilyas Yildirim, Ph.D.
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= Assistant Professor =
= Department of Chemistry & Biochemistry =
= Florida Atlantic University =
= 5353 Parkside Drive, Building MC17, Jupiter, FL 33458 =
=
= Phone: +1(561)799-8325 | E-mail: iyildirim.fau.edu =
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= Website: http://cosweb1.fau.edu/~iyildirim =
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http://www.linkedin.com/in/yildirimilyas =
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http://scholar.google.com/citations?user=O6RQCcwAAAAJ =
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Received on Sun Feb 06 2022 - 21:30:02 PST
