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

[Esam Elkandro]

I have an issue with the "libint" library and please see the attached file.

Best,
Esam

On Tue, Jun 22, 2021 at 4:22 PM Esam Elkandro <elka... at gmail.com> wrote:

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