× 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 :)

Try to compile mrcc with molpro 2010

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3 years 8 months ago #181 by dsbezrukov
I try to install mrcc on existing molpro installation.
I have directory with library and binary of installed molpro:
/usr/local/molpro/molprop_2010_1_Linux_x86_64_i8

I'm not understand, in which subdirectory i must put mrcc package and run "make mrcc". Could you help me?

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3 years 8 months ago #183 by kallay
I think you should copy the mrcc*.tar.gz file to your /usr/local/molpro/molprop_2010_1_Linux_x86_64_i8 directory, then you should execute the following commands:
mkdir mrcc
tar -C mrcc -xzf mrcc*tar.gz
make mrcc

Best regards,
Mihaly Kallay

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3 years 8 months ago - 3 years 8 months ago #184 by dsbezrukov
Thank you for your answer.

Unfortunately, it doesn't work.
This directory not contain any Makefile.

$ ls /usr/local/molpro/molprop_2010_1_Linux_x86_64_i8/
basis.php bin doc examples index.htm lib mrcc mrcc.2015-05-28.tar.gz parallel.x utilities

May be I must compile Molpro instead of used pre-compiled version?



Another problem - i can't build standalone version of mrcc with GNU compilers (gcc version 4.4.7). On different computers I obtain the similar error message:

basopt.f:545.19:

call simplex(goalfunc,para,ftol,xtol,maxiter,maxfun,
1
Error: Internal procedure 'goalfunc' is not allowed as an actual argument at (1)

With Intel compilers all compiled without errors and all test passed succesfully.

Sincerely yours,
Dmitry
Last edit: 3 years 8 months ago by dsbezrukov.

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3 years 8 months ago #185 by jcsontos
Regarding your second issue with the gcc compilers.
First of all, thank you for reporting it back; I'm going to investigate it further.
I also note that we use gcc versions 4.8.3 and 4.8.4 here, and they compile the code and all tests pass. If you need gcc then, at the moment, the easiest way to get it working is upgrading it to a more recent gcc version.

Sincerely,
Jozsef

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3 years 8 months ago #186 by kallay
I think you need molpro source code to install mrcc with molpro makefile.
Anyway, I would suggest installing our precompiled binaries, that would solve your problems.

Best regards,
Mihaly Kallay

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2 years 6 months ago #318 by pdem
Like to dsbezrukov (see TOPIC: Try to compile mrcc with molpro 2010), we have the same problem of the installing mrcc on the existing molpro 2010.1 installation. One years and one month ago Prof. M. Kallay suggested installing your "precompiled binaries, that would solve ... problems".
Could you give us precompiled binaries for trying solve our problem of the installing MRCC on the existing Molpro 2010.1 installation?

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