[molpro-user] integer too large error

Harvey Wasserman hjwasserman at lbl.gov
Tue Jun 9 17:06:51 BST 2015

Machine: Cray XC30
MPI-2 version of Molpro version 2012.1.21
Compiled with intel/composer_xe_2015.1.133
using ./configure -batch -mpp -mppbase $CRAY_MPICH2_DIR/include
FFLAGS=-i8 -pc64 -auto -cxxlib
MP2 geometry optimization problem
Selected output:
Fortran compiler diagnostic

 integer size                  8
 double precision size         8
 logical size                  8

 MP2 Gradient info saved on record         5200.1
PROGRAM * OPT (Geometry optimization)     Authors: F. Eckert and H.-J.

 BFGS update of hessian

 Geometry optimization using default procedure for command MP2

 Geometry written to block  1 of record 700
 ? Error
 ? integer too large to be represented in 4 bytes
 ? The problem occurs in mint8to4

Does anyone know what causes this error and program termination?  Thanks.
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