Stuck CASPT2 Calculation

Posted by Oscar on June 19, 2013 at 10:55:01:

Hello all,

I tried to run CD-CASPT2(12-in-18) calculations with 94M CSFs several times, but the CASPT2 calculation got stuck >1 week (see below). Not work, even using as much MEM as possible. I appreciate for any suggestion.

End of the output:
Estimated memory requirements:
POLY3 : 17149155588
MKRHS : 54435453
SIGMA : 82242839
DIADNS: 107784432
PRPCTL: 190523505
Available workspace: 17234021472

********************************************************************************
Single-state initialization phase begins for state 1
--------------------------------------------------------------------------------

Follow Ups:

Re: Stuck CASPT2 Calculation Steven Vancoillie 17:08:11 7/17/13 (0)
Re: Stuck CASPT2 Calculation Valera 12:09:39 6/19/13 (3)
- Re: Stuck CASPT2 Calculation Oscar 12:51:44 6/19/13 (0)
- Re: Stuck CASPT2 Calculation Oscar 12:48:01 6/19/13 (1)
  - Re: Stuck CASPT2 Calculation Valera Veryazov 15:24:36 6/19/13 (0)

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Comments:
: Hello all, : I tried to run CD-CASPT2(12-in-18) calculations with 94M CSFs several times, but the CASPT2 calculation got stuck >1 week (see below). Not work, even using as much MEM as possible. I appreciate for any suggestion. : End of the output: : Estimated memory requirements: : POLY3 : 17149155588 : MKRHS : 54435453 : SIGMA : 82242839 : DIADNS: 107784432 : PRPCTL: 190523505 : Available workspace: 17234021472 : ******************************************************************************** : Single-state initialization phase begins for state 1 : -------------------------------------------------------------------------------- : :

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