Dear Users,
I am using Turbomole 7.2.1 for QM/MM using chemshell interface. The script runs fine for serial version but it gives an error during mpi run, as below:
Parallel program dscf_mpi will be taken out of the TURBODIR directory.
STARTING dscf ON 48 PROCESSORS!
RUNNING PROGRAM /hpc2n/eb/software/Core/Turbomole/7.2.1-mpi/bin/em64t-unknown-linux-gnu_mpi/dscf_mpi.
PLEASE WAIT UNTIL dscf HAS FINISHED.
Look for the output in slave1.output.
MACHINEFILE is /pfs/nobackup/home/k/kddubey/HisA/QM-MM-setup/kdd-MD/SNAP-12621/TURBOMOLE/TS-OPT/B3LYP/FREQ/machinelist.used
this is node-proc. number 1 running on node b-cn0313.hpc2n.umu.se
the total number of node-proc. spawned is 50
parallel platform: MPP or cluster with fast interconnect
data group $actual step is not empty
due to the abend of dscf
Error: statistics runs not possible with MPI binaries...
delete $statistics from control file or use sequential binary
========================
internal module stack:
------------------------
dscf
turbo_setup
========================
fatal error for MPI rank 1
statistics run not possible with MPI binaries!
dscf ended abnormally
Please help me to fix this issue.
Regards
Kshatresh