On Mon, Oct 05, 2020, Hamed S. Hayatshahi wrote:
>
>I have AmberTools20 pre-installed on a Centos machine. The MPI versions of
>sander, pmemd and cpptraj are installed and work fine. But I don't see
>MMPBSA.py.MPI. I consulted with the people who have installed Amber on this
>system and they told me that the standard installation that they used is as
>follows:
>
>cmake3 /usr/local/amber20_src
>-DCMAKE_INSTALL_PREFIX=/usr/local/amber20
>-DCOMPILER=GNU
>-DMPI=TRUE -DCUDA=FALSE -DINSTALL_TESTS=TRUE
>-DDOWNLOAD_MINICONDA=TRUE -DMINICONDA_USE_PY3=TRUE
>2>&1 | tee cmake.log
You should look carefully at the cmake.log file to see if there is any
problem relating to mpi4py. I've heard reports of problems with this
dependency on some CentOS machines (sorry: I'm way too old to still have
a good memory.) Also, let us know what MPI stack you are using; if it's
openMPI 4.x it's at least worth trying an alternate, either openMPI
version 3, or mpich.
....dac
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Received on Mon Oct 05 2020 - 13:00:02 PDT
