Hi everybody,
I am trying to install an MPI version of AmberTools22 on a CentOS 7 machine. I installed the serial version of AmberTools with a -DBUILD_PERL=FALSE. I then followed instructions and installed openmpi-4.1.4 in amber22_src/AmberTools/src and configured it using ./configure_openmpi gnu
Then set -DMPI=TRUE, ./run_cmake and make install
At the testing stage (mpirun -np=4), I am getting many errors:
WARNING: There was error initializing OpenFabrics device.
The error then repeated when I ran a test job using sander.MPI. Only one task was running, and the job took 3x longer than the pmemd.MPI from Amber18, about the same time as the serial version.
So it appears that the parallel version of AmberTools failed to install.
Any suggestions what is failing in the installation?
Thanks,
Valentin
Valentin V. Rybenkov
University of Oklahoma
101 Stephenson Parkway
Norman, OK 73019
Web: antibiotics.oucreate.com
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Received on Thu Aug 04 2022 - 13:35:24 PDT
