× 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 :)

FCI does not work in some cases

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1 year 3 months ago - 1 year 3 months ago #542 by leos
Dear Mihály,

I've tried to increase available memory but without success.
So, I'm trying to localize the source of the problem:

I've performed the following additional tests:
If I consider B-, i.e. add one more electron to the calculation then CISDTQP calculation starts successfully.
Moreover, I got positive results even for the CISDTQP calculation of B-- (7 electrons instead of 5).
So we have the following table for CISDTQP calculations:

5 electrons, configurations=190578024, optimal mem=???, crashes
6 electrons, configurations=985819352, optimal mem=72290, success
7 electrons, configurations=1605135960, optimal mem=89508, success

I'll proceed to search for further circumstances which leads to the crash.

Best,
Leonid.


File Attachment:

File Name: mrcc.out_B...2018.zip
File Size:3 KB


File Attachment:

File Name: mrcc.out_B...2018.zip
File Size:3 KB
Attachments:
Last edit: 1 year 3 months ago by leos.

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1 year 3 months ago #543 by kallay
Dear Leonid,
I have found a machine with much memory and run your calculation. I have not experienced any problem, see attached output file. So your problem might be related to the compiler, and you should try another version (I am using ifort 18.0.0.128).
Independently of this problem, I have found a bug which might cause problems for relativistic CC/CI calculations requiring much memory. You will find three files, mrcc.f, xmrcc.f, and goldstone.f, in the download area. It is recommended to use them.

Best regards,
Mihaly Kallay
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1 year 3 months ago - 1 year 3 months ago #544 by leos
Dear Mihály,
Thank you very much!
I'll try to use another compiler and updated source files.
Last edit: 1 year 3 months ago by leos.

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