AMBER Archive (2005)

Subject: AMBER: Error in sander: stack trace terminated abnormally.

From: Hwankyu Lee (leehk_at_umich.edu)
Date: Sun May 22 2005 - 16:05:31 CDT

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_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu