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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:
This information really helps us during troubleshooting :)
- 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
5 years 2 months ago - 5 years 2 months ago #542
by leos
Replied by leos on topic FCI does not work in some cases
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.
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.
Last edit: 5 years 2 months ago by leos.
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5 years 2 months ago #543
by kallay
Best regards,
Mihaly Kallay
Replied by kallay on topic FCI does not work in some cases
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.
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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5 years 2 months ago - 5 years 2 months ago #544
by leos
Replied by leos on topic FCI does not work in some cases
Dear Mihály,
Thank you very much!
I'll try to use another compiler and updated source files.
Thank you very much!
I'll try to use another compiler and updated source files.
Last edit: 5 years 2 months ago by leos.
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