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Langevin dynamics termination
#38298 07/06/21 08:32 PM
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ca4930 Offline OP
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I'm trying to run Langevin dynamics on a KB GO-model. After approximately 600,000 steps the simulation terminates without any error message - this has happened on multiple runs. I was wondering if there is something that immediately stands out in my script that could be causing this? Could it be a memory issue?

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eten on
open unit 32 write form name name.res
open unit 33 write unform name name.dcd

dynamics leap langevin start timestep 0.002 -
nstep 1000000 nprint 1000 iprfrq 1000 -
firstt 300 finalt 300 twindl -10.0 twindh 10.0 -
ichecw 0 ieqfrq 0 ntrfrq 0 -
iasors 1 iasvel 1 iscvel 0 isvfrq 10000 -
iunwri 32 nsavc 1000 nsavv 0 iunvel 0 -
iuncrd 33 kunit 0 -
inbfrq -1 imgfrq -1 tbath 300 echeck -1

Re: Langevin dynamics termination
ca4930 #38299 07/07/21 04:17 PM
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rmv Online Content
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There's no way to say anything from the limited information provided. There may be some hints in the output log file; you should look for them.


Rick Venable
computational chemist


Moderated by  lennart, rmv 

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