[CP2K-user] [CP2K:15604] Re: Installation CP2K

Esam Elkandro elka... at gmail.com
Tue Jun 22 21:22:25 UTC 2021

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
After installation, I got this message " mpiexec --mca opal_cuda_support 1"
what does this mean?

*Here is my job file: *

#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
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
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."

On Tue, Jun 22, 2021 at 3:24 PM Jeff Terstriep <jeff.t... at gmail.com>

> You only want to use the 'conda install -c conda-forge cp2k' command. The
> second conda install using the label installs the much older cp2k 6.1.
> That said, cp2k installs the single-node version. If you want cp2k.psmp
> using MPI, install with 'conda install -c conda-forge
> cp2k=8.2.0=py38_openmpi_1'. Search anaconda.org for cp2k and look under
> the files tab to see the latest version and build data.
> Jeff
> On Tuesday, June 15, 2021 at 10:52:34 AM UTC-5 el... at gmail.com wrote:
>> Dear cp2k community,
>> I installed the cp2k under our three clusters and every time I don't get
>> executable file "cp2k.psmp" to use it.  Even though, I run my calculations
>> by using "cp2k.popt", however, these calculations is very slow and I don't
>> see any difference if I use multi node comparing single node.  How to
>> install the executable file "psmp"?
>> Hint:  Our cluster has  more than 50 nodes and each node has 64 CPU.
>> Please check my installation steps in two different clusters:
>> #### 1st way ########
>> conda create --name cp2k
>> conda activate cp2k
>> conda install -c conda-forge cp2k
>> conda install -c conda-forge/label/cf202003 cp2k
>> conda update -n base -c defaults conda
>> #### 2nd way ########
>> source /opt/intel/bin/ifortvars.sh intel64
>> wget
>> https://github.com/cp2k/cp2k/releases/download/v5.1.0/cp2k-5.1.tar.bz2
>> tar xvf cp2k-5.1.tar.bz2
>> cd cp2k-5.1/tools/toolchain/
>> ./install_cp2k_toolchain.sh --install-all --with-mkl=system
>> cd ~
>> cp /root/cp2k-5.1/tools/toolchain/install/arch/* cp2k-5.1/arch/
>> source /root/cp2k-5.1/tools/toolchain/install/setup
>> cd cp2k-5.1
>> make -j 28 ARCH=local VERSION="sopt sdbg ssmp popt pdbg "
>> Best,
>> Esam
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