[CP2K-user] [CP2K:12594] Running QE Computation in CP2K via Research Cluster

[hut... at chem.uzh.ch]

Hi

In order to run Sirius inputs you need to have a recent developers version of 
CP2K (post version 6.1) and it has to be compiled with Sirius support. You should see
at the head of your output the following (or similar) information.

 CP2K| version string:                    CP2K version 7.0 (Development Version)
 CP2K| source code revision number:                                  git:d8e499f
 CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel mpi3 scalapack xsmm spgli
 CP2K|            b sirius
 CP2K| is freely available from                            https://www.cp2k.org/

regards

Juerg Hutter
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "Dev Rana" 
Sent by: cp... at googlegroups.com
Date: 12/04/2019 01:34AM
Subject: [CP2K:12594] Running QE Computation in CP2K via Research Cluster

Hello,

I'm trying to run this tutorial: https://www.cp2k.org/howto:running_qe_computation on my research cluster at school. I'm running into the following error: 


 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/                  invalid value for enumeration:SIRIUS                *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                     input/input_enumeration_types.F:226 *
 *******************************************************************************


 ===== Routine Calling Stack ===== 

            4 val_create_parsing
            3 section_vals_parse
            2 section_vals_parse
            1 read_input
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
[warn] Epoll MOD(1) on fd 25 failed.  Old events were 6; read change was 0 (none); write change was 2 (del): Bad file descriptor
[warn] Epoll MOD(4) on fd 25 failed.  Old events were 6; read change was 2 (del); write change was 0 (none): Bad file descriptor

My Si7Ge.inp is the same as the one in the tutorial (copy and pasted) and attached here for your reference. Additionally the code I'm using via bash is as follows:

#!/bin/bash
#SBATCH --job-name=Si7Ge ##jobname
#SBATCH --mem=50GB ##memory per task
#SBATCH -p gpu ##partition
#SBATCH --gres=gpu:1

module load cuda/9.2 ##for gpu only
module load openmpi/3.1.1
module load cp2k/cp2k-6.1.0-gpu ##for gpu only

cd /home/username/CP2K/T3si7ge/ ##username changed here

mpirun cp2k.psmp -i Si7Ge.inp -o Si7Ge.out

##submit job by "sbatch job.sh" 
##make sure the input file is set properly in job.sh

I'm not sure how to get around the invalid value enumeration:sirius error presented above. Any suggestions? 

Thanks!
Dev

  
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[attachment "Si7Ge.inp" removed by Jürg Hutter/at/UZH]