[molpro-user] Intel fopt flags and molpro 2006.1

Mark Dixon m.c.dixon at leeds.ac.uk
Tue Jun 7 10:01:05 BST 2011


Does anyone know the optimal settings for FOPT, FOPT[123] ? for Molpro 
2006.1 and the Intel compiler?

I know I'm still using an old version of molpro and so this is a long-shot 
(we're gathering support internally to purchase a new version, but until 
then...), but I'm having a bit of trouble getting 2006.1 to pass its "make 

I'm running "./configure -i8", specifing MKL's BLAS and LAPACK, and 
accepting all defaults (apart from install location) on the following 

   molpro 2006.1 patch level 148
   Intel compiler + its MKL
   RHEL5.6 x86_64

Setting the FOPT* flags all to "-O0" passes "make test", but I should have 
thought we can do better than that...


Mark Dixon                       Email    : m.c.dixon at leeds.ac.uk
HPC/Grid Systems Support         Tel (int): 35429
Information Systems Services     Tel (ext): +44(0)113 343 5429
University of Leeds, LS2 9JT, UK

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