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<http://us.rd.yahoo.com/mail/in/yanswers/*http://in.answers.yahoo.com/>
>
>
-----------------------------------------------------------------------
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
