TURBOMOLE Users Forum
Installation and usage of TURBOMOLE => Parallel Runs => Topic started by: YangSiYa on January 21, 2009, 04:50:28 PM
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My Turbomole V5.10 couldn't regular operated up to now, I don't know what is problem. Can you check .bashrc file and hlep me?
#.bashrc
#Source global definitions
if [ -f /etc/bashrc ]; then
. /etc/bashrc
fi
# User specific aliases and functions
# set mpi-ch2 path
#export PATH=./:/opt/mpich2/bin:$PATH
#for HPMPI
export PATH=./:/opt/TURBOMOLE/mpirun_scripts/HPMPI/bin:$PATH
# set varibles for turbomole
export TURBODIR=/opt/TURBOMOLE
export PATH=$TURBODIR/scripts:$PATH
export PATH=$TURBODIR/bin/`sysname`:$PATH
export PARA_ARCH=MPI
export PARNODES=8
#export HOSTS_FILE=$HOME/hosts_file
export PATH=/usr/local/torque/bin:$PATH
actual -r
kdg scratch
unset TURBOTMPDIR[/i]
I want to I am looking forward to your reply. Thank you in advance for any help.
Yang
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Hi,
please run the test suite with 2 CPUs first to check if the parallel binaries work on your system correctly.
Go to $TURBODIR/TURBOTEST and make sure that you have the permissions to do calculations in there. If not, I would recommend to tar the complete TURBOMOLE directory and make a local copy of it under your own user account.
Set PARNODES=2 and run TTEST within the $TURBODIR/TURBOTEST directory.
Regards,
uwe