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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Received on Wed Jun 06 2007 - 06:07:31 PDT
