Dear amber users,
I am running molecular dynamics simulations on a system of 25544 atoms. I
had already finished 5 ns simulation without any problem. After analysing
those results, when i tried to continue the simulation on the same cluster
(SGI_ALTIX, 8 processors), i am getting the following error in my .out
file (please see below) which says 'exceeding lastrst in get_stack'. So
after searching the archives, i set the lastrst value to a very large
number (1000000000000) in my .in file and tried to run the simulation, but
with the same error message. Just to check, i tried to run the simulation
with a previous restart file for the same biological system which had run
succesfully earlier on the same cluster. But even this effort to repeat
the previous run failed. Also note that other users are able to run their
amber8 jobs on the same cluster (with other biological systems) without
getting this error. Any ideas about what and where the problem could be?
Thanks and Regards,
Arvind
Error in .out file
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
--------------------------------------------------------------------------------
4. RESULTS
--------------------------------------------------------------------------------
---------------------------------------------------
APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
using 5000.0 points per unit in tabled values
TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff
| CHECK switch(x): max rel err = 0.3338E-14 at 2.509280
| CHECK d/dx switch(x): max rel err = 0.8261E-11 at 2.768360
---------------------------------------------------
| Local SIZE OF NONBOND LIST = 912907
| TOTAL SIZE OF NONBOND LIST = 7141631
***** Processor 0
***** System must be very inhomogeneous.
***** Readjusting recip sizes.
In this slab, Atoms found: 25544 Allocated: 5108
Exceeding lastrst in get_stack
lastrst = 799562
top_stk= 731432
isize = 136232
request= 867664
Increase lastrst in the &cntrl namelist
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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Received on Sun Sep 17 2006 - 06:07:04 PDT
