>Am I correct to assume that since the value for MAXINT it declared in a
>header file that the only way to change it is to recompile sander?
Unfortunately yes so I would advise setting it to slightly larger than
you anticipate requiring in the future this way you avoid needing to
continually recompile.
Here is my sizes.h which is fine for an 80,000 atom system with a cutoff
of 12 A.
parameter (MAXINT=20000000)
parameter (MAXPR=50000000)
parameter (MAXREA=15000000)
parameter (MAXHOL=800000)
parameter (MAXDUP=50000)
integer MAX_RSTACK,MAX_ISTACK,MAX_STACK_PTRS,MAX_HEAP_PTRS
parameter (MAX_RSTACK=15000000)
parameter (MAX_ISTACK=200000)
parameter (MAX_STACK_PTRS=100)
parameter (MAX_HEAP_PTRS=100)
Alternatively with Amber 7 and a Fortran 90 compiler you can use the
compile time switch -DMEMALLOC. Then Fortran 90 dynamic memory
allocation will be used and, I believe, sizes.h will be ignored.
All the best
Ross
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|\oss Walker
| Imperial College of Science, Technology & Medicine |
| Department of Chemistry | Theoretical Division |
| Tel:- +44 20 759(45851) |
| EMail:-
http://www.rosswalker.co.uk/ |
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Received on Mon Sep 16 2002 - 07:39:36 PDT
