[molpro-user] Intel fopt flags and molpro 2006.1

Mark Dixon m.c.dixon at leeds.ac.uk
Wed Jun 8 12:00:45 BST 2011

On Tue, 7 Jun 2011, Mark Dixon wrote:
> Does anyone know the optimal settings for FOPT, FOPT[123] ? for Molpro
> 2006.1 and the Intel compiler?
>   molpro 2006.1 patch level 148
>   Intel compiler + its MKL
>   RHEL5.6 x86_64


I thought I'd share my results, in case it's of use to anyone else. After 
a few days of trial and error, I have found the highest optimisation 
levels that do not result in tests failing:

CONFIG var  Orig    New
----------  ------  ------
FOPT        -w -O3  -w -O1
FOPT1       -w -O1  -w -O0
FOPT2       -w -O2  -w -O1
FOPT3       -w -O3  -w -O3

I assume that underneath it all, there's probably just a couple of source 
files that needed their level changing.

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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