Hi All,
I need to run a 1 us amber simulation. To avoid possible problem during the runs, I decide to run one 200 ms experiment first then restart it with another 200 ms. The 1st simulation is done. But I can not start the 2nd 200 ms as a restart experiment.
error says:
lib-4190 : UNRECOVERABLE library error
Unable to find error message (check NLSPATH, file lib.cat<
http://lib.cat>)
Encountered during a sequential formatted READ from unit 9
Fortran unit 9 is connected to a sequential formatted text file:
"md_out.rst"
Current format: 9028 FORMAT(6f12.7)
^
kill 3149: No such process
kill 3176: No such process
kill 3316: No such process
~
Here is md_restart.in<
http://md_restart.in> :
Dynamic Simulation with Constant Pressure
# Control section
&cntrl
ntwx = 500, ntpr = 500,
ntt = 1, temp0 = 300.0, tempi = 300.0, tautp = 1.0,
scnb = 2.0, scee = 1.2, dielc = 1, cut = 8.0,
ntb = 2, ntc = 2, ntf = 2,
nstlim = 100012000, dt = 0.0020,
ntp = 1, taup = 0.1, comp = 44.6, pres0 = 1.0,
ibelly = 0, ntr = 0,
imin = 0, irest = 1, ntx = 5, nmropt = 1,
/
&ewald
skinnb = 2.0,
nbflag = 1,
/
&wt
type = 'TEMP0', istep1 = 1, istep2 = 100012000, value1 = 300.0, value2 = 300.0,
/
&wt
type='END'
/
END
Please advise. thanks!
Bingwu
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Received on Mon Sep 27 2010 - 11:00:06 PDT
