Greetings,
recently we recompiled Sander (Amber 6) with the following dimensions
(original values were left in the file commented out):
parameter (MAXREA=2500000)
c parameter (MAXINT=2000000)
parameter (MAXINT=2500000)
parameter (MAXHOL=600000)
parameter (MAXPR=5000000)
parameter (MAXDUP=8000)
c parameter (MAX_RSTACK=1600000)
parameter (MAX_RSTACK=6000000)
c parameter (MAX_ISTACK=100000)
parameter (MAX_ISTACK=200000)
parameter (MAX_STACK_PTRS=100)
parameter (MAX_HEAP_PTRS=100)
However, when we started to run (under MPI) with 4 CPU's, within 10 minutes
we got the error message:
---------------------------------------------------
Total number of mask terms = 40619
Total number of mask terms = 81238
| Total Ewald setup time = 0.27958202
------------------------------------------------------------------------------
EWALD BOMB in subroutine ew_recip/grid_weights
nmine exceeds num_ks
System must be very inhomogeneous. Cannot continue.
Reducing the number of CPU's to two resulted in a normal (looking) run,
wirhout any error message.
Should we have changed something eles in sizes.h?
Thanks.
Mihaly Mezei,
Dept. of Physiology & Biophysics, Mount Sinai School of Medicine
Voice: (212) 241-2186 Fax: (212) 860-3369|
WWW: http://www.mssm.edu/physbio/local/primfac/mezei.html
Received on Fri Nov 03 2000 - 10:28:27 PST
