Amber users,
I used an .inpcrd and .prmtop file to create two .out
files during minimization using two input files. There
was no problem with the first .out file, however after
altering the .in file, I encountered the following
problem after running sander for minimization.
-------------------
Altered Input file:
&cntrl
imin=1,
maxcyc = 5000,
ncyc = 250,
ntb = 1,
igb = 0,
cut = 12
&end
---------------------
$ tail w.out
| CHECK d/dx switch(x): max rel err = 0.7380E-11
at 2.712360
---------------------------------------------------
| Local SIZE OF NONBOND LIST = 17174632
| TOTAL SIZE OF NONBOND LIST = 17174632
Exceeding lastrst
lastrst = 2000000
top_stk= 1927494
isize = 163776
request= 2091270
Increase lastrst in the &cntrl namelist
-------------------------
Please help me understand what each of the terms in
the error message mean. I did not restart any run. So,
why does "lastrst" come in to picture...? What is
NONBOND LIST..? top_stk.. isize. request...?
Pavan
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Received on Thu Mar 31 2005 - 20:53:01 PST
