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Re^6: memory allocation for CASSCF

Alexandra Tsybizova
alexandra.tsybizova@org.chem.ethz.ch


Dear Dr. Granovsky,
I was running the job on a single node with 12 CPU cores.
There are currently 3 versions of MPI implementations installed on our cluster (openmpi-1.10-x86_64; openmpi-1.8-x86_64;  openmpi-x86_64), however I was not able to figure out, which one of them is being used for running the Firefly jobs.
There is 64 Gb of physical memory on the cluster.

Best regards,
Alexandra


On Thu Jun 15 '17 6:16pm, Alex Granovsky wrote
----------------------------------------------
>Dear Alexandra,

>Thank you very much.

>Could you share some additional details, namely, how much CPU cores
>were used to run this job, what was the particular MPI implementation,
>and how much physical memory was installed into computer system you
>used to run Firefly?

>All the best,
>Alex
>
>
>
>
>On Thu Jun 15 '17 5:18pm, Alexandra Tsybizova wrote
>---------------------------------------------------
>>Dear Dr. Granovsky,
>>I am very sorry for the delay: I had my hands full with other things so I postponed solving this problem for some time.

>>Here is the link to the input file. Hope it works.

>>Best regards,
>>Alexandra

>>On Thu Jun 15 '17 4:24pm, Alex Granovsky wrote
>>----------------------------------------------
>>>Dear Alexandra,

>>>have you already solved this problem? Do you need some help?

>>>Kind regards,
>>>Alex Granovsky
>>>
>>>
>>>On Wed May 24 '17 2:33pm, Alexandra Tsybizova wrote
>>>---------------------------------------------------
>>>>Dear Dr. Granovsky,
>>>>I have yet another problem with the same job. I have followed your suggestions and reran the calculation, however when it gets to the calculation of CI it seem to freeze. Here are the last lines in the output file that I get:

>>>>AMES LABORATORY DETERMINANTAL FULL CI
>>>>     PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG
>>>>          PROGRAM REWRITTEN BY ALEX A. GRANOVSKY
>>>>     --------------------------------------------------

>>>> THE NUMBER OF DETERMINANTS HAVING SPACE SYMMETRY A  
>>>> IN POINT GROUP C1   WITH SZ=  0.0 IS         245025
>>>> WHICH INCLUDES          70785 CSFS WITH S=  0.0
>>>> WHICH INCLUDES         113256 CSFS WITH S=  1.0
>>>> WHICH INCLUDES          51480 CSFS WITH S=  2.0
>>>> WHICH INCLUDES           9009 CSFS WITH S=  3.0
>>>> WHICH INCLUDES            495 CSFS WITH S=  4.0

>>>>and then it just sits there and it looks as it does nothing. I get no error message though. After following this calculation for about a month I tried to rerun it and the problem seems to be reproducible. The program quickly gets to this point again and again stops doing anything it seems.

>>>>Should I have waited longer?

>>>


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