× 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

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5 months 2 weeks ago #1233 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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5 months 2 weeks 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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5 months 2 weeks 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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5 months 2 weeks 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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5 months 2 weeks 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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5 months 2 weeks ago #1239 by kipeters
Replied by kipeters on topic OMP threads not discovered
thanks, I hadn't realized that.

-Kirk

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