[AMBER] pmemd.cuda.MPI

From: Shirin Jamshidi <shirinjamshidi.gmail.com>
Date: Wed, 4 Jul 2018 00:41:54 +0100

Dear Amber users,

I tried to resolve the problem by editing the
script, and change 8.0 to 9.2. However the problem resolved at that stage
but in "make install " command for making the program parallel there was
the below error:

nvcc fatal : Unsupported gpu architecture 'compute_20'
make[5]: *** [core_kernels.o] Error 1
make[5]: Leaving directory `/home/shirin/Software/amber16/AmberTools/src/
make[4]: *** [cuda_kernels/libcpptraj_cuda.a] Error 2
make[4]: Leaving directory `/home/shirin/Software/amber16/AmberTools/src/
make[3]: *** [install] Error 2
make[3]: Leaving directory `/home/shirin/Software/amber16/AmberTools/src/
make[2]: *** [build_cpptraj] Error 2
make[2]: Leaving directory `/home/shirin/Software/amber16/AmberTools/src'
make[1]: *** [cuda_parallel] Error 2
make[1]: Leaving directory `/home/shirin/Software/amber16/AmberTools/src'
make: *** [install] Error 2

*These are the steps that I did after adding two TITAN V nodes to the rack,
with one double GPU card; All the command are working but cuda in
pmemd.cuda.MPI, so I am not able to run any job on GPUs. (Error happens in
the red command)*

cd /home/shirin/Software
tar xvfj AmberTools17.tar.bz2
tar xvfj Amber16.tar.bz2

export AMBERHOME=/home/shirin/Software/amber16
./configure gnu
source /home/shirin/Software/amber16/amber.sh
make install
make test

Then Parallel:
download mpich-3.1.4.tar from http://www.mpich.org/downloads/versions/
scp mpich-3.1.4.tar $AMBERHOME/AmberTools/src
cd $AMBERHOME/AmberTools/src
tar -xvf mpich-3.1.4.tar
./configure_mpich gnu
./configure --help
./configure -mpi -cuda -openmp gnu
and also I tried with
./configure -mpi -cuda gnu
make install
export DO_PARALLEL="mpirun -np 2"
export DO_PARALLEL="mpirun -np 4"
export DO_PARALLEL="mpirun -np 8"
make test
cd $AMBERHOME/AmberTools/src
./configure_mpich gnu

Can you please help me to fix this?

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Received on Tue Jul 03 2018 - 17:00:03 PDT
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