TURBOMOLE Users Forum

Forum General => TURBOMOLE Forum General => Topic started by: mdavari on June 18, 2014, 10:44:38 AM

Title: Problem with parallel runing of TM
Post by: mdavari on June 18, 2014, 10:44:38 AM

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

Title: Re: Problem with parallel runing of TM
Post by: Arnim on June 20, 2014, 02:15:28 PM

Hi,

did you set the path to the parallel binaries?
export PATH=$TURBODIR/bin/`sysname`:$PATH

Cheers,

Arnim

Title: Re: Problem with parallel runing of TM
Post by: mdavari on June 20, 2014, 02:19:43 PM

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

Title: Re: Problem with parallel runing of TM
Post by: Arnim on June 21, 2014, 01:24:28 PM

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