The problem occurs in AO_Integral_Matrix_Get
Aristotle Papakondylis
papakondylis at chem.uoa.gr
Mon Feb 24 13:36:19 GMT 2003
Dear molpro users,
the following problem occurs when running relatively large ccsd(t)
calculations
with parallel molpro2002.3:
**********************************************************************************************************************************
1PROGRAM * CCSD (Restricted open-shell coupled cluster) Authors: C.
Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992
CCSD(T) terms to be evaluated (factor= 1.000)
Number of core orbitals: 3 ( 2 1 )
Number of closed-shell orbitals: 10 ( 6 4 )
Number of external orbitals: 182 (102 80 )
Number of N-1 electron functions: 20
Number of N-2 electron functions: 190
Number of singly external CSFs: 1864
Number of doubly external CSFs: 2407054
Total number of CSFs: 2408918
Molecular orbitals read from record 2130.2 Type=RHF/CANONICAL
(state 1.1)
alpha= 81 beta= 72 sym_alpha= 1 sym_beta= 1
sym_gamma= 1 address= 11589 matrix_length= 1170
lenraw= 3312 buffer_length= 32768 cache_maximum= 29457
buffer_length-cache_maximum= 3311
? Error
? Buffer overflow
? The problem occurs in AO_Integral_Matrix_Get
ERROR EXIT
**********************************************************************************************************************************
any idea about this?
Thanks
regards
_________________________________
Aristotle Papakondylis
Assistant Professor
Physical Chemistry Laboratory
Department of Chemistry
University of Athens
P.O. Box 64004, 15710 Zografou
Athens, Greece
Phone:(+30210)7274565
Fax: (+30210)7274752
e-mail: papakondylis at chem.uoa.gr
apap at cc.uoa.gr
_________________________________
More information about the Molpro-user
mailing list