hello
i got following error
nobel5:04347] MPI_ABORT invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1
mpiexec noticed that job rank 1 with PID 4348 on node nobel5 exited on
signal 15 (Terminated).
what does it mean?
in *out file* in last it shows
Begin reading energy term weight changes/NMR restraints
WEIGHT CHANGES:
how to give NMR restrain i think my eqe.in file not contain NMR restrain
please letme know *how to give NMR restrain* this is my eqe.in file
rm to 100K slowly,
&cntrl
imin = 0, ntx = 1, irest = 0,
ntpr = 100, ntwx = 500, ntwe = 0,
ntc = 2, ntf = 2, ntb = 1,
nstlim = 5000000, dt =0.002,
nmropt = 1, ntt =1, tautp =2.0,
ntp = 0, taup = 0.2, pres0 =1.0,
&end
Thanks&Regards
Mani Grover
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Received on Sat Jan 16 2010 - 11:00:02 PST
