× If you run into troubles, it is always a good habit to report the following information:
  • 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

as well as the value of the relevant environmental variables, such OMP_NUM_THREADS, etc.

This information helps us a lot when figuring out what is going on with your compilation :)

Compiling mrcc-2-2019 with intel 2019

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5 months 3 weeks ago #782 by cdc
Hey,

I ended up using Intel 2018.3, with openmpi/3.1.2, and libxc/4.2.3, and the compilation finished successfully.

I am a little busy at the moment, but when I get some spare time I'll try to compile it with Intel 2019.3 following your instructions above. That being said, my cluster uses "module load", and only allows one module of any given type to be installed at once (so only one intel version at a time). And I have not yet tried to binary release.

Cheers,
Colton

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5 months 3 weeks ago #783 by nagypeter
Dear Colton,

I am glad it worked out.
Please, let us know if you figure out more.

One other thing worth checking with intel 19:
the build.mrcc script picks up build.mrcc.config from your PATH. You should make sure, that it finds the edited build.mrcc.config and not the released version.

Thank you for your interest in our code, enjoy :)
Best wishes,
Peter

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5 months 3 weeks ago #784 by cdc
Hello,

I just ran the test calculations, but due to my clusters policies I had to submit it as an sbatch job to the scheduler. I chose to give 10000M for the memory slot, and noticed that a few jobs failed due to insufficient memory. Interestingly enough, all of these jobs were labelled as xxx_smallmem jobs. Is it safe to assume that the program is functioning properly?

Thanks,
Colton

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5 months 3 weeks ago #785 by nagypeter
Dear Colton,

I assume you submitted those test jobs with more than two OpenMP threads.
Then this could happen, and probably the compilation is all right.
The situation is explained in Section 8, page 29 of the manual.
To make sure that all tests run well, use at most 2 threads.

Best wishes,
Peter

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5 months 3 weeks ago #786 by cdc
Hello,

I submitted the test job with only 2 OpenMP threads and the errors went away.

I also tried to compile MRCC with the new integ.f, ovity.f, and uccsd.f files, and this caused some of the DFT test calculations to give "incorrect" energies. I am just wondering why the error is only in the DFT results? Also, is it safe to use these new integ.f, ovirt.f, and uccsd.f files, or should I use the old ones?

Thanks a bunch,
Colton

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5 months 3 weeks ago #787 by cdc
I should note that I have no intentions of using DFT, but compiled with libxc anyways.

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