Dear All,
I am running REMD for a peptide system, but after running for 70ns it is showing some errors, I am not able to make out what is going wrong from the error shown below.
forrtl: severe (24): end-of-file during read, unit 9, file /direct/home/test/artic_rem_90ns.out.rep10
Image PC Routine Line Source
sander.MPI 000000000081CDA3 Unknown Unknown Unknown
sander.MPI 000000000081B282 Unknown Unknown Unknown
sander.MPI 00000000007F06AA Unknown Unknown Unknown
sander.MPI 00000000007AFE22 Unknown Unknown Unknown
sander.MPI 00000000007AFA83 Unknown Unknown Unknown
sander.MPI 00000000007C9326 Unknown Unknown Unknown
sander.MPI 00000000004FCF00 Unknown Unknown Unknown
sander.MPI 00000000004B7C60 Unknown Unknown Unknown
sander.MPI 00000000004B3A8E Unknown Unknown Unknown
sander.MPI 000000000040436A Unknown Unknown Unknown
libc.so.6 00002B79AF707154 Unknown Unknown Unknown
sander.MPI 00000000004042A9 Unknown Unknown Unknown
My input file is as below:
&cntrl
imin = 0, nstlim=100, dt=0.002,gbsa =1,surften=0.005,
ntx = 5, tempi =325.7, temp0 =325.7,
ntt = 3, tol = 0.0000001,
ntc = 2, ntf = 2, ntb =0,
ntwx = 100, ntwe = 500, ntwr = 100, ntpr = 100,
cut =15.0, scee = 1.2, ibelly =0,
ntr = 0, gamma_ln = 5.0,offset = 0.09
nscm = 500, igb = 1,
irest = 1,numexchg = 150000, repcrd = 0,ntave = 0,
/
Please suggest
Regards
Priya
Unlimited freedom, unlimited storage. Get it now, on http://help.yahoo.com/l/in/yahoo/mail/yahoomail/tools/tools-08.html/
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Received on Fri Sep 26 2008 - 05:08:07 PDT
