Installation and usage of TURBOMOLE > Parallel Runs

aoforce parallel version problem

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gopa:
Dear Uwe,
 
     You are right. I did set TM_PAR_FORK environment variable.
I have removed it and aoforce_omp is now running on the cluster with the following message
in aoforce output.


--- Quote ---   OpenMP run-time library returned nthreads = 24
   operating system is UNIX !
--- End quote ---

Many thanks for your help.

Just to clarify, which version should we use for effective utilization: SMP or OpenMP ?





--- Quote from: uwe on February 11, 2021, 11:54:12 AM ---Hi,

Turbomole 7.3.1 already uses the OpenMP version as default. The output of aoforce should contain:

 
--- Quote ---         OpenMP Shared-Memory Parallelization:  8 CPUs.

            By: Erik P. Almaraz and Filipp Furche
            Copyright 2009-2011 by UCI and TURBOMOLE GmbH.
--- End quote ---

Either you are using an older version (check the output, it should start with a line telling you which version you use), or you did set TM_PAR_FORK environment variable which switches back from OpenMP to the fork/shared-memory version.

About memory problems: Note that the settings in $ricore and $maxcor are per thread. So if you set $maxcor 1000 and run the job on 40 cores, it will use 40 times 1000 MB, so roughly 40GB. Setting it to 84 GB using 24 CPUs will need 2 TB memory.

Regards,
Uwe

--- End quote ---

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