Re: AMBER: problem with running rem on amber9

From: priya priya <priyaanand_27.yahoo.co.in>
Date: Mon, 18 Jun 2007 13:59:38 +0100 (BST)

Yes i tried running simple MD using there rst and prmtop files, it is running.

Carlos Simmerling <carlos.simmerling.gmail.com> wrote: can you run normal MD starting with the same inpcrd and prmtop?

On 6/18/07, priya priya <priyaanand_27.yahoo.co.in > wrote:Dear all

i am facing problem running rem on amber9.when i submit my job it gives an error in output file:

  Error: ifbox=2 in prmtop but angles are not correct

 *** input error(s)

MY input file is as follows:

 am15.in - igb = 0
 &cntrl
        imin = 0, nstlim = 10000, dt = 0.002,
        ntx = 5, temp0 = 273.0,
        ntt = 1, tol = 0.000001, saltcon = 0.2,
        ntc = 2, ntf = 1, ntb = 0, nsnb = 20,
         ntwx = 500, ntwe = 500, ntwr = 500, ntpr = 500,
        scee = 1.2, cut = 99.0,
        ntr = 0, tautp = 0.1, offset = 0.09,
        nscm = 500, igb = 1, numexchg = 40000,
        irest = 1, ntave = 0,
and in th error file it gives that :

[7] MPI Abort by user aborting program !
PSE: [7(5483)] Aborting program
PSE: [7]: Killing all processes, reason: Abort

 forrtl: error (78): process killed (SIGTERM)
forrtl: error (78): process killed (SIGTERM)
PSIlogger: Child with rank 6 exited with status 1.
[4] MPI Abort by user aborting program !
PSE: [4(5470)] Aborting program
PSE: [4]: Killing all processes, reason: Abort
PSIlogger: Child with rank 7 exited with status 1.
PSIlogger: Child with rank 5 exited with status 1.
forrtl: error (78): process killed (SIGTERM)
PSIlogger: Child with rank 0 exited with status 1.
PSIlogger: Child with rank 4 exited with status 1.
forrtl: error (78): process killed (SIGTERM)
forrtl: error (78): process killed (SIGTERM)
PSIlogger: Child with rank 2 exited with status 1.

please help.

Regards
        

---------------------------------
  Here's a new way to find what you're looking for - Yahoo! Answers




 

       
---------------------------------
 Once upon a time there was 1 GB storage on Yahoo! Mail. Click here for happy ending!
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Wed Jun 20 2007 - 06:07:20 PDT
Custom Search