Dear Amber Support,
Hi. We have a student in our Theoretical Chemistry department
who is trying to recompile sander on an IBM SP2 to run a model of
63 000 atoms. They have increased the sizes.h parameters as
follows
MAXREA=6000000
MAXINT=5000000
MAXHOL=700000
MAXPR=30000000
MAXDUP=8000
but the job terminates abnormally with a warning to increase
MAX_RSTACK. Various trials with increased MAX_RSTACK have
produced the same result.
I wonder if you could let me know if you have a formula or rule of
thumb for setting MAX_RSTACK. I have checked the
documentation and can't find anything obvious.
Thanks very much and in advance.
Sincerely,
David Buckley.
--
Dr David R V Buckley CPhys MInstP
Applications Software Support
Manchester Computing, The University of Manchester,
Oxford Road, Manchester. United Kingdom.
<david.r.buckley_at_man.ac.uk>
+44 (0)161 275 5972
Received on Fri Oct 26 2001 - 10:44:02 PDT
