Dear Amber Experts,
I installed the Ambertools20 using openmpi-4.0.1 version using
the following steps.
cd amber_20src
module load openmpi/4.0.1
serial:
./configure -noX11 gnu
make -j 4 install
source ~/amber_20src/amber.sh
amber.conda install mpi4py
./configure -noX11 -mpi gnu
make -j4 install.
I followed the above steps to install ambertools, I got serial and parallel
version executables of MMPBSA.
serial version is working fine.
The parallel version is giving me errors sometimes.
Can someone tell me the problem with my installation.
Thanks,
Divya.
Dr. Divya Bharathi,
Post Doctoral Fellow,
IIIT
Hyderabad-500032.
INDIA.
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Received on Wed Dec 16 2020 - 10:30:02 PST
