TURBOMOLE Users Forum
Forum General => TURBOMOLE Forum General => Topic started by: mdavari on June 18, 2014, 10:44:38 AM
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Dear All,
I have installed TM 6.5 on a workstation. My test calculations show that TM does not read the following variables
export PARNODES=6
export PARA_ARCH=MPI
from shell. This is not the case when I ran TM using TmoleX3.4. For example,
dscf run in parallel only when I ask explicitly for "dscf -smpcpus=4".
I have the same experience using TM6.5 installed on our cluster (by using corresponding module from the following available versions)
turbomole-mpi/6.1.0
turbomole-mpi/6.2.0
turbomole-mpi/6.3.0
turbomole-mpi/6.5(default)
turbomole-smp/6.3.0
turbomole-smp/6.5(default)
turbomole/6.1.0
turbomole/6.2.0
turbomole/6.3.0
turbomole/6.5(default)
TM6.5 does not read those environment variables from either shell or the LSF submission script but this is not the case with turbomole-mpi/6.3.0. I use either a local or available modules for openmpi.
Any idea what is going wrong here?
MD
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Hi,
did you set the path to the parallel binaries?
export PATH=$TURBODIR/bin/`sysname`:$PATH
Cheers,
Arnim
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Hi,
Yes, I have set environment variables as recommended in tutorial:
export TURBODIR=/home/softwares/Turbomole/TURBOMOLE/
export PATH=$TURBODIR/scripts:$PATH
export PATH=$TURBODIR/bin/`sysname`:$PATH
MD
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I meant, did you set the path after setting PARA_ARCH?
Like this:
export TURBODIR=/home/softwares/Turbomole/TURBOMOLE/
export PATH=$TURBODIR/scripts:$PATH
export PARA_ARCH=MPI
export PATH=$TURBODIR/bin/`sysname`:$PATH
export PARNODES=6
The specified order is important.
Arnim