[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.
Werner
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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