# :memo:LUMI-C: login and run CP2K

###### tags: `LUMI` `CP2K`

[comment]: <> (:hand: <span style="color:red">**error while loading shared libraries: libfftw3_mpi.so.mpi31.3**</span>. )

### 1. User name and SSH

- You should get an email from "[e-mail]" which tells you your **username**.
- Your project ID on LUMI is: **project_xxxx**
- Follow the first two steps (https://hackmd.io/bYd-5CWdSK2ZD1VbgJ_PvQ) here for creating a SSH key.
:warning: 1) Replace **"pdc"** with **"lumi"**; 2) **Do not leave the passphrase empty**.
- Then, you need to upload (copy/paste) your public key in your user profile https://mms.myaccessid.org/profile/.

### 2. Login to LUMI

ssh <username>@lumi.csc.fi

### 3. RUN CP2K

* Compile the code (**you can skip here and use the binary provided in the job script below**).
* CP2K 9.1 was compiled following the tips from the CoE (Alfio) https://hackmd.io/@CnZol6HBTlaseRmV8TN5_Q/HyMvFNn49
* Config and generate make file

  module swap PrgEnv-cray PrgEnv-gnu
  module load cray-fftw 
  git clone --recursive --branch v9.1.0 https://github.com/cp2k/cp2k.git
  cd cp2k/tools/toolchain
  ./install_cp2k_toolchain.sh --enable-cray
  cp install/arch/local.psmp ../../arch/
  cd ../../arch

* Change the arch/local.psmp file by adding -fallow-argument-mismatch flag to FCDEBFLAGS variable
* Make the binary

    cd ../
    make -j 8 ARCH=local VERSION=psmp

* Run jobs. A typical job script looks like this:

    #!/bin/bash -l                                                                                                                                                          
    # The -l above is required to get the full environment with modules                                                                                                     

    #SBATCH -A project_xxxx                                                                                                                                            
    #SBATCH -p standard                                                                                                                                                     
    #SBATCH -J charged                                                                                                                                                      

    #SBATCH -t 00:30:00                                                                                                                                                     

    # number of nodes                                                                                                                                                       
    #SBATCH --nodes=6                                                                                                                                                       

    #SBATCH -o cp2k_o%j.txt                                                                                                                                                 
    #SBATCH -e cp2k_e%j.txt                                                                                                                                                 
    #SBATCH --ntasks-per-node=64                                                                                                                                            
    #SBATCH --cpus-per-task=2                                                                                                                                               


    export OMP_NUM_THREADS=2
    export OMP_PLACES=cores

    srun /scratch/project_465000348/cp2k/exe/local/cp2k.psmp -i ZnO_AIMD.inp -o ZnO_AIMD.out

:warning: 1) Note that the partition name is different from Dardel; 2) Use the correct project number; 3) SMT is switched off on LUMI (also see below).

* **Do your configration test report (CTR)!** https://hackmd.io/G_Y2WNTNRVizEzp0qnF-DQ

### 4. Resources
* :book: Documentation: https://docs.lumi-supercomputer.eu
* :key: https://my.lumi-supercomputer.eu/login/