× 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 :)

Basis set is not specified, Patch, Compiling issues

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2 months 21 hours ago - 2 months 21 hours ago #1177 by mhvg1994
I'm afraid I don't know how to do that... I'm VERY new to Linux (traditionally a Mac user) and have only really tried to compile a handful of programs (≤4, maybe) with mixed results...

That being said, I'm pretty sure that everything that should be added to the path has been added...

Edit: Also, I just tested it again after adding a GENBAS file in the directory, but that didn't seem to help.
Last edit: 2 months 21 hours ago by mhvg1994. Reason: Adding a new detail

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2 months 14 hours ago #1178 by nagypeter
Dear mhvg1994 and wks,

1) the problem is possibly related to the MINP input file rather than the BASIS directory,
which issue should be fixed in the patched dmrcc.f or the corresponding dmrcc binary.
Are you sure, that all patched files (not only mrcc.f) were recompiled or all patched binaries are in the first position of your PATH?

2) Please, make sure that there is no empty/old MINP file in the directory used for execution. If there is an empty/old MINP file there, even the patched version could fail like this. Is your environment case sensitive? If not, the problem could be related to confusing the minp executable with the MINP input file.

3) Depending on your intel fortran compiler version, you also need to set a number of environment variables via compilervars.sh or setvars.sh scripts provided by Intel. Depending on your cluster, this could also be in a module, you should contact your system admin for help with that. Then you should have access in your PATH to the ifort compiler.

4) In almost all cases you can simply use MRCC as a standalone program, in the recent releases there is almost everything implemented what is accessible via the Molpro interface. So this is another solution to bypassing your problem.

I hope some of these help, other Molpro users were able to overcome this or a seemingly very similar problem with the patched version.

Best wishes,
Peter

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2 months 2 hours ago #1179 by mhvg1994
Hi Peter,

I basically just downloaded the 2020-02-22 binaries, placed them into my Applications folder and added it to the path. I'm then running one of the example jobs from a separate directory entirely with no other files in it. I just noticed the patches that I could download... am I supposed to just replace the files in the binaries directory with the newer patched files? Would I need to recompile anything, or can i literally just replace them?

(Sorry if this is a stupid question - I've never done this before)

Regards,

Matthew

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1 month 4 weeks ago #1180 by nagypeter
Dear Matthew,

you can just replace the precompiled binaries with the patched ones, but make sure that you download all patched binaries.

Alternatively, you can download all patched source files, replace the older ones and recompile the entire package. I understand that this your preference is the other option, both should work.

Best wishes,
Peter

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1 month 3 weeks ago #1181 by mhvg1994
Hi Peter,

Thank you for that - I got the test jobs in the MTEST directory to work! But, for some reason, when I copy and paste one of them to another directory, I get an error saying 'Input file doesn't exist'. Not sure why...

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1 month 3 weeks ago #1182 by nagypeter
Dear Matthew,

Great to hear about the progress.
Simple copy & paste will not work, you also need to rename the input file as MINP and place that into the execution folder of MRCC. (for more details, see sect. 9 and 11 of the manual)
Hope this will help,
Peter

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