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

[Dev Rana]

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

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20191203/c2266347/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Si7Ge.inp
Type: chemical/x-gamess-input
Size: 1508 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20191203/c2266347/attachment.inp>