Dear Amber-users,
When I did energy minimization by using sander, I got error like below. Although
I already did energy minimization by using sander several times, It never
happened before. But in this case this error suddenly occurred, and cannot
understand why it happened. I was trying to search the forum, but it looks like
the forum doesn't work now. Could you tell me how to handle this problem?
-------------------
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
sander 080D48BE Unknown Unknown Unknown
Stack trace terminated abnormally.
---------------------
NSTEP ENERGY RMS GMAX NAME NUMBER
1000 -4.4953E+07 7.8600E+10 1.8510E+13 O5' 5143
BOND = 19911.8563 ANGLE = 556.1735 DIHED = 1255.4263
VDWAALS = 45087.7458 EEL = -341302.7317 HBOND = 0.0000
1-4 VDW = 729.9400 1-4 EEL = ************* RESTRAINT = 0.0000
.... RESTARTED DUE TO LINMIN FAILURE ...
----------------------
My min.in file is below.
-----------------------
&cntrl
imin = 1,
maxcyc = 2500,
ncyc = 1000,
ntb = 1,
ntr = 0,
cut = 9
/
-----------------------
best,
Hwankyu.
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Mon May 23 2005 - 09:53:02 PDT
