[molpro-user] memory problem in MRCI calculation with 2015.1 version

[侯世林]

Dear Molpro users,

New year greetings!

Recently I have kind of puzzle on how many memory it needs when running this beautiful software.

I calculate CaF ground state with MRCI/cc-pvtz. Active spaces set to be {8,3,3}.

To finish such a job I need to allocate memory up to 38GW, which is over the physical memory, close to the total of physical and swap. My version is 2015.1, on a single workstation.

For the same job, 1 GW is enough for the 2012 version on a cluster.

In addition, when allocate 38GW (304GB), the system shows that only 73GB are used:

(with command ‘free –h’ in Linux) 

            total       used        free      shared  buff/cache   available

Mem:   188G       73G        110G      84M      4.1G      114G

Swap:   119G        0B       119G







Does anyone have faced such kind of problem?

Thank you in advance,

 

Shilin Hou

 

       {MRCI

      occ,14,5,5

      closed, 6,2,2

      core,6,2,2

      maxiter,80

      wf,29,1,1

     orbital,ignore_error=1

  orbital,2140.2 }
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