Re: [AMBER] untested CUDA 12.3 for Amber 2022 and pmemd.cuda not found Errors

From: David A Case via AMBER <amber.ambermd.org>
Date: Fri, 26 Jan 2024 15:17:13 -0700

On Fri, Jan 26, 2024, Upendar Thaduri wrote:
>
>I made changes to the Cmake Cudaconfig file and enabled Cuda, mpi.
>The openmpi and mpich are installed and enabled.
>When I tried to build still threw an error saying MPI not found.

It's really hard to guess what is going on here. I suspect that having both
openmpi and mpich "installed and enabled" (whatever that means) could be the
culprit. You should only have one or the other, and you need to say exactly
how you installed them.

Ideally, you should have mpicc in a standard location, that is "which mpicc"
should return /usr/bin/mpicc. Then type "mpicc -show" which will tell you
exactly what mpicc is doing, and what libraries and compilers it is
invoking. That might help point to directories that are not on your system.

It would be good if you could run a small (non-Amber) test MPI program, to
check your MPI installation.

...good luck...dac


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Received on Fri Jan 26 2024 - 14:30:02 PST
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