Author Topic: Turbomole V5.10 parallel  (Read 5559 times)

YangSiYa

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Turbomole V5.10 parallel
« on: January 21, 2009, 04:50:28 PM »
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



uwe

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Re: Turbomole V5.10 parallel
« Reply #1 on: January 26, 2009, 05:20:49 PM »
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