Hi David,
Step 1: changed -DCUDA=TRUE in my cmake file.
cmake $AMBER_PREFIX/amber20_src \
-DCMAKE_INSTALL_PREFIX=$AMBER_PREFIX/amber20 \
-DCOMPILER=GNU \
-DMPI=FALSE -DCUDA=TRUE -DINSTALL_TESTS=TRUE \
-DDOWNLOAD_MINICONDA=TRUE -DMINICONDA_USE_PY3=TRUE \
2>&1 | tee cmake.log
Step 2: ./run_cmake
Step 3: make install
Step 4: cd /$AMBERHOME and run ./amber.sh
Step 5: change to the $AMBERHOME/test and run ./test_amber_cuda_serial.sh
Then I got the pythonpath error message
Regards
Suguna
From: David A Case <david.case.rutgers.edu>
Sent: Saturday, February 5, 2022 8:13 PM
To: AMBER Mailing List <amber.ambermd.org>
Subject: Re: [AMBER] Could not import Amber Python modules! Centos 7
Email from external sender: david.case.rutgers.edu<mailto:david.case.rutgers.edu>
On Sat, Feb 05, 2022, Suguna Sakkiah wrote:
>
>Below the output of the command: $AMBERHOME/bin/parmed
>ParmEd: a Parameter file Editor
>Reading input from STDIN...
OK...looks like things are working. Not sure why you are getting an error
in running the tests. Just to be sure, can you say exactly what you did
to obtain the error reported before?
....thanks...dac
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Received on Sat Feb 05 2022 - 18:30:02 PST
