Hello,
I am attempting to install Amber20 and to compile the parallel (MPI) version.
I have added -DMPI=TRUE -DCUDA=TRUE and -DBUILD_QUICK=TRUE to run_cmake.
The test.serial works fine with no errors.
I also ran:
export CUDA_VISIBLE_DEVICES=0
make test.cuda.serial
And this CUDA test proceeded fine with no errors.
However, when I 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. Does anyone know what could be wrong?
Thank you,
Charlotta Lebedenko
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Received on Wed Feb 09 2022 - 17:00:02 PST
