what is your groupfile?
also nstlim of 25000 seems long, this is 50ps between exchanges.
is that what you want?
On 6/5/07, priya priya <priyaanand_27.yahoo.co.in> wrote:
>
> hi
>
> Im trying to run REMD using AMBER9 on Linux cluster.
>
> I did this as follows:
> Step1 - First I did initial minimization
> Step2 - The system was heated up to 300K for 100 ps
> Step3 - Equilibration was carried out at 300K for 1000ps.
> Step4 -. Each replica was independently equilibrated at its own
> temperature, input file for rem is as follows:
> am.in - igb = 0
> &cntrl
> imin = 0, nstlim = 25000, dt = 0.002,
> ntx = 5, temp0 = 250.0,
> 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,
> /
>
> but when i try to submit my job on AMBER9 parallel using script it gives:
>
> Unit 15 Error on OPEN:
>
>
>
> Unit 15 Error on OPEN:
>
>
> [0] MPI Abort by user aborting program !
> PSE: [0(29570)] Aborting program
> PSE: [0]: Killing all processes, reason: Abort
> [11] MPI Abort by user aborting program !
> PSE: [11(19281)] Aborting program
> PSE: [11]: Killing all processes, reason: Abort
> forrtl: error (78): process killed (SIGTERM)
>
> Unit 15 Error on OPEN:
>
>
> [1] MPI Abort by user aborting program !
> PSE: [1(29572)] Aborting program
> PSE: [1]: Killing all processes, reason: Abort
> forrtl: error (78): process killed (SIGTERM)
>
> could antbody please suggest me what the error is.
>
> Regards
>
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>
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Received on Wed Jun 06 2007 - 06:07:31 PDT
