Thank you so much Jeff.
I follow your suggestion about "
conda install -c conda-forge cp2k=8.2.0=py38_openmpi_1" and the installation was successful with "cp2k.psmp".
After installation, I got this message "
mpiexec --mca opal_cuda_support 1" what does this mean?
Here is my job file:
#!/bin/bash
#SBATCH -J MPI
#SBATCH --nodes=2
#SBATCH --ntasks=64
#SBATCH --time=0-24:00:00
#SBATCH --export=all
#SBATCH --out=Foundry-%j.out
module load openmpi/4.0.3/intel/2020.0
module load anaconda/2020.7
source activate cp2k
####mpiexec --mca opal_cuda_support -np 128 cp2k.psmp -i NVE_md.inp -o md4.out
mpiexec -np 128 cp2k.psmp -i NVE_md.inp -o md4.out
##### After installation ####
"Preparing transaction: done
Verifying transaction: done
Executing transaction: |
For Linux 64, Open MPI is built with CUDA awareness but this support is disabled by default.
To enable it, please set the environment variable OMPI_MCA_opal_cuda_support=true before
launching your MPI processes. Equivalently, you can set the MCA parameter in the command line:
mpiexec --mca opal_cuda_support 1 ...
In addition, the UCX support is also built but disabled by default.
To enable it, first install UCX (conda install -c conda-forge ucx). Then, set the environment
variables OMPI_MCA_pml="ucx" OMPI_MCA_osc="ucx" before launching your MPI processes.
Equivalently, you can set the MCA parameters in the command line:
mpiexec --mca pml ucx --mca osc ucx ...
Note that you might also need to set UCX_MEMTYPE_CACHE=n for CUDA awareness via UCX.
Please consult UCX's documentation for detail."