If you have problems during the execution of MRCC, please attach the output with an adequate description of your case as well as the followings:
  • the way mrcc was invoked
  • the way build.mrcc was invoked
  • the output of build.mrcc
  • compiler version (for example: ifort -V, gfortran -v)
  • blas/lapack versions
  • as well as gcc and glibc versions

This information really helps us during troubleshooting :)

OMP threads not discovered

  • kipeters
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1 year 9 months ago #1233 by kipeters
OMP threads not discovered was created by kipeters
Hi,

using the latest MRCC built with OMP and GNU doesn't seem to pick up the number of OMP threads. No matter the value of OMP_NUM_THREADS, the program always reports a value of 1 although it reports that the OpemMP parallel version is running.  I'm running this via the Molpro interface. The same scripts and such worked fine with a 2020 version of MRCC.

-Kirk

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  • kallay
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1 year 9 months ago #1234 by kallay
Replied by kallay on topic OMP threads not discovered
Dear Kirk,
You should use the Intel compiler or the precompiled binaries.

Best regards,
Mihaly Kallay

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1 year 9 months ago #1236 by kipeters
Replied by kipeters on topic OMP threads not discovered
my Intel compiler version is rather old, so I thought perhaps using a relatively new gfortran would be the best route (which is what I use for both Molpro and Dirac now). Oh well, I'll try one of the routes you suggest. Thanks for the quick reply!

best regards,
-Kirk

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1 year 9 months ago #1237 by kipeters
Replied by kipeters on topic OMP threads not discovered
Unfortunately the prebuilt version gives me a "kernel too old" error on my cluster. I'm running 2.6.32-642.el6.x86_64 (CentOS 6.2). I'll see if I can get an Intel version built.

-Kirk

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1 year 9 months ago #1238 by kallay
Replied by kallay on topic OMP threads not discovered
You should install a new version of the Intel compiler, it is free now.

Best regards,
Mihaly Kallay

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1 year 9 months ago #1239 by kipeters
Replied by kipeters on topic OMP threads not discovered
thanks, I hadn't realized that.

-Kirk

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