AMBER: How to adjust the problem of "Vlimit exceeded"

From: Biman Jana <bjana.sscu.iisc.ernet.in>
Date: Mon, 23 Jun 2008 12:58:27 +0530 (IST)

Dear Users,
           I am doing a simulation of bulk water of TIP5P model system
using amber7 for several temperatures starting from T = 300K down to T =
230K. For lower temperatures, I am getting error mesages leke,
"vlimit exceeded for step 1458654; vmax = 20.0072408"
This type of messages i am getting for several time for a run. Please let
me know how dangerous it is and also provide me some idea of avoiding the
same. I am pasting the input file for the run below.

&cntrl
   irest = 0, ntx = 1,
   ntb = 2, ntp = 1, taup=0.1,
   cut = 8.0,
   ntf=2, ntc=2, tol=0.000001,
   nstlim=1600000, ntpr=100,
   NTWX=0,NSCM = 1000,NTWR=500,
   ntt=1, temp0=245., tautp=0.1,
   dt=0.002,
  &end
  &ewald
    skinnb=1,
  &end

Thanking you.

Biman Jana 

-- 
" My natural philosophical disposition is not to work on big questions. I
like working on many detailed small problems in this wonderful chemical
garden, while keeping my eyes open for the connections."
                                                  Roald Hoffmann
-- 
This message has been scanned for viruses and
dangerous content by MailScanner, and is
believed to be clean.
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
      to majordomo.scripps.edu
Received on Wed Jun 25 2008 - 06:07:19 PDT
Custom Search