unable to run NAMD+ORCA on more than 1 cpu

From: jing liang (jingliang2015_at_gmail.com)
Date: Sat Oct 30 2021 - 13:09:24 CDT


I managed to set up a QM/MM simulation with QwikMD. I am running a MPI
version of NAMD and ORCA 5.0.1. Because the cluster where I run uses
SLURM, the way I am running NAMD using the following batch script:

#SBATCH -n 4

module load OpenMPI
module load NAMD/2.14
module load ORCA/5.0.1

export PATH="OpenMPI/bin/:$PATH"


mpirun -np 1 namd2 QMMM-Min.conf #using 1 MPI only for NAMD

The simulation runs well when I use 1 processor only in ORCA which means
for me that in the QMMM-Min.conf script I use the options (without any
reference to PAL):

qmConfigLine "!B3LYP 6-31G* "
qmConfigLine "!EnGrad NOSOSCF

But, when I try to use more than 1 processor by using PAL4:

qmConfigLine "!B3LYP 6-31G* "
qmConfigLine "!EnGrad NOSOSCF PAL4"

the simulation doesn't run. NAMD logfile only says:

ERROR: Could not find QM output file!
FATAL ERROR: (unknown error): No such file or directory

while the logfile of ORCA says:

ORCA finished by error termination in GTOInt

  Calling Command: mpirun -np 4
 /bin/orca_gtoint_mpi /0/qmmm_0.input.int.tmp /0/qmmm_0.input [file
orca_tools/qcmsg.cpp, line 458]:

    .... aborting the run

I think I am missing something in the way I need to run the NAMD+ORCA.
Any comments will be highly appreciated,


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