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the way mrcc was invoked
the way build.mrcc was invoked
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compiler version (for example: ifort -V, gfortran -v)
blas/lapack versions
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OMP threads not discovered

kipeters
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2 years 5 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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Mihaly Kallay

2 years 5 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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kipeters
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2 years 5 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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kipeters
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2 years 5 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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kallay
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Mihaly Kallay

2 years 5 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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kipeters
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2 years 5 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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