We're trying to install Amber 20 into our servers and have run into some
issues.
We're trying to compile the parallel (MPI) version.
So far, we have added -DMPI=TRUE -DCUDA=TRUE and *-DBUILD_QUICK=TRUE* to
run_cmake.
The test.serial works fine with no errors.
We also ran:
export CUDA_VISIBLE_DEVICES=0
make test.cuda.serial
And this CUDA test proceeded fine with no errors.
However, when we try to run:
export DO_PARALLEL="mpirun -np 2*”*
make test.parallel
The test just stops prematurely after:
"make[3]: Entering directory
'/apps/ambertoolsinstall/amber20/AmberTools/test/nab’
Running test to do simple minimization (this tests the molecular mechanics
interface)"
I have attached the output file of this test below. I am not sure why the
test just stops as it does not give any error messages. Could you please
help us trouble shooting this problem? Thank you.
I look forward to hearing from you soon.
Dr. Ipsita Banerjee
Professor and Chair,
Department of Chemistry
Fordham University
Bronx, NY 10458
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Received on Wed Feb 09 2022 - 14:00:03 PST
