Hi
I get the following error from my md simulation
At line 2763 of file _ew_setup.f
Fortran runtime error: Bad value during integer read
I want to start my simulation from a different point in the trajectory
and I have taken the restart coordinate like this
trajin ../../MD_20_40ns/mdcrd 2168 2168
center :1-62 mass origin
image origin center familiar
trajout lowest_energy_struct.rst rst
and I want to do the simulation with periodic boundary conditions with
the pressure set to 1 - my input file looks like this
Rst2
&cntrl
imin = 0,irest=0,ntx =5,
ntb = 2, pres0 = 1.0, ntp = 1,
taup = 2.0,
cut = 10.0, ntr = 0,
ntc = 2, ntf = 2,
tempi = 300.0, temp0 = 300.0,
ntt = 3, gamma_ln = 1.0,
nstlim = 10000000, dt = 0.002,
ntpr = 2000, ntwx = 2000, ntwr = 2000
/
so how to fix this? Thanks
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Received on Fri Dec 02 2011 - 07:30:03 PST
