Ugly crash of CASPT2

Posted by Mariusz Radon on August 30, 2007 at 13:51:59:

Dear all,

CASPT2 crashes in version 7.0 (patchlevel 129) saying "LABEL GAMMA2 NOT FOUND ON LUDMAT."
This errr occurs after pretty few hours of CASPT2 calculations, but before printout of any iterations (relevant part of output below). It happens either with or without Cholesky. It looks like something is missing in JOBIPH --- but I am using compatible JOBIPH (from the same version and the same patchlevel).

What can be the reason? Has anyone experienced this error?

thanks in advance,
Mariusz Radon

P.S. Here is the relevant part of output:

Estimated memory requirements:
POLY3 : 2321324
MKRHS : 61709509
SIGMA : 124452538
DIADNS: 161051598
PRPCTL: 285962702
Available workspace: 329141817

********************************************************************************
Single-state initialization phase begins for state 1
--------------------------------------------------------------------------------
LABEL GAMMA2 NOT FOUND ON LUDMAT.
--- Stop Module: caspt2 at Thu Aug 30 13:14:10 2007 /rc= 97 ---

Internal error or incompatibility in MOLCAS

Follow Ups:

Re: Ugly crash of CASPT2 Valera 23:09:49 8/30/07 (1)
- Re: Ugly crash of CASPT2 Steven 11:33:20 10/03/07 (0)

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Comments:
: Dear all, : CASPT2 crashes in version 7.0 (patchlevel 129) saying "LABEL GAMMA2 NOT FOUND ON LUDMAT." : This errr occurs after pretty few hours of CASPT2 calculations, but before printout of any iterations (relevant part of output below). It happens either with or without Cholesky. It looks like something is missing in JOBIPH --- but I am using compatible JOBIPH (from the same version and the same patchlevel). : What can be the reason? Has anyone experienced this error? : thanks in advance, : Mariusz Radon : P.S. Here is the relevant part of output: : Estimated memory requirements: : POLY3 : 2321324 : MKRHS : 61709509 : SIGMA : 124452538 : DIADNS: 161051598 : PRPCTL: 285962702 : Available workspace: 329141817 : ******************************************************************************** : Single-state initialization phase begins for state 1 : -------------------------------------------------------------------------------- : LABEL GAMMA2 NOT FOUND ON LUDMAT. : --- Stop Module: caspt2 at Thu Aug 30 13:14:10 2007 /rc= 97 --- : Internal error or incompatibility in MOLCAS

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