Dear Amber users,
I am trying to perform a molecular dynamic simulation of sugar/water system
(about 14000 atoms). Topology creating, minimization and heating were ok,
but after 60 ns something went bad.
Jobs are often aborted after ~ 1ns due to error like this: "forrtl:
Permission denied
forrtl: severe (38): error during write, unit 16, file ... "
input file:
constant pressure constant temperature production run
&cntrl
nstlim=50000000, dt=0.002, ntx=5, irest=1, ntpr=500, ntwr=10000,
ntwx=10000,
temp0=325.0, ntt=3, gamma_ln=1.0, tautp=2.0,
ntb=2, ntp=1,
ntc=2, ntf=2,
ig = -1,
&end
Then I got .rst file with "*************". Maybe input has internal
contradictions?
DK
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Received on Mon Aug 19 2013 - 09:30:02 PDT
