TURBOMOLE Users Forum
TURBOMOLE Modules => Define => Topic started by: kshatresh on February 01, 2018, 11:33:33 AM
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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
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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
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Hello,
Error: statistics runs not possible with MPI binaries...
delete $statistics from control file or use sequential binary
chemshell probably uses a very old feature which pre-calculates the task distribution of a parallel job in a separate step. This is called the 'statistics run'. Perhaps chemshell has an option to avoid this unnecessary step.
I'd recommend to contact the Turbomole support and send the input files of the Turbomole job to check if that is the problem and how it can be solved. Or ask the ChemShell people how to switch this statistics run off.
Regards,
Uwe