Molcas Forum

David

Member

Registered: 2017-05-16

Posts: 84

The CASPT2 calculation reported an error [rc =2 ]

Dear Molcas developers,

After installing the parallel version of OpenMolcas v19.11 on a new server, I encountered an issue during testing. Specifically, there was an error in the CASPT2 module of a single-point calculation, and the error message indicated rc=2. I am unsure about the cause of this issue as there are no problems with the input files. I suspect that it might be related to missing parameters during submission in the sbatch job system. Could you please provide guidance on this matter?

Error message

 Estimated memory requirements:
  POLY3 :                   252780
  RHS:                      251776
  SIGMA :                   253752
  PRPCTL:                        0    
 Available workspace:   1843198479
 
++ CASPT2 computation for group   1
 
********************************************************************************
 Multi-State initialization phase begins for group   1
--------------------------------------------------------------------------------
********************************************************************************
 Compute H0 matrices for state    1    
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
 H0 matrices have been computed.
 
********************************************************************************
  CASPT2 EQUATION SOLUTION
--------------------------------------------------------------------------------
--- Stop Module: caspt2 at Wed Dec 20 20:31:36 2023 /rc=2 ---
*** files: xmldump
    saved to directory /share/home/user/test/s2/sp/test
--- Module caspt2 spent 1 second ---

>>> END DO

.########################.
.# Non-zero return code #.
.########################.

    Timing: Wall=17.87 User=0.18 System=0.42

#!/bin/bash

#SBATCH -n 4 -J s2
#SBATCH --nodelist node11
#SBATCH -p computer
module purge

source /share/apps/intel/bin/compilervars.sh intel64
source /share/apps/intel/impi/2019.5.281/intel64/bin/mpivars.sh
export MKLROOT=/share/apps/intel/mkl
export PATH=$MKLROOT:$PATH
export LD_LIBRARY_PATH=$MKLROOT/lib:$LD_LIBRARY_PATH
export MOLCAS=/share/apps/openmolcas_v19.11
export MOLCAS_MEM=16GB
export MOLCAS_NPROCS=4
export Project=s2
export WorkDir=`pwd`/scratch
mkdir `pwd`/scratch

~/bin/pymolcas $1.input > $1.log

rm -r $WorkDir

Last edited by David (2023-12-20 13:57:38)

David

Member

Registered: 2017-05-16

Posts: 84

Re: The CASPT2 calculation reported an error [rc =2 ]

I seem to know where the problem originates; perhaps it's related to my software compilation. Currently, I am using the Intel compiler with above error. After recompiling with OpenMPI, OpenBLAS, and GA, I am able to successfully run CASPT2 parallel computations.

Last edited by David (2023-12-21 15:00:07)