restarting Monte Carlo simulation

lar... at lar... at
Tue Nov 17 01:02:01 UTC 2015

I just realized that a file called "water.dat" is generated that has the 
coordinates of the molecules and the simulation box dimensions from the 
restart file but the topology section is messed up in this file:


          NMOL       64

It is also missing the KIND sections. Is this some sort of bug?


On Saturday, November 7, 2015 at 9:36:52 AM UTC-8, lar... at wrote:
> Dear all,
> I am trying to restart a Monte Carlo simulation by just changing the 
> RESTART keyword within the &MOTION/&MC section from "no" to "yes" (as 
> suggested in When I do that I get the 
> following error:
>  ****************************************************************************
>  *** 09:23:12 ERRORL2 in input_parsing:section_vals_parse processor 0  :: 
> ***
>  *** err=-300 found an unknown keyword RUN_TYPE in section MOLECULE       
> ***
>  ****************************************************************************
>  There are no clear instructions on how to restart this kind of 
> simulations so I may be missing something in the input file, but I'm not 
> sure what this error message means (the MOLECULE section doesn't have any 
> RUN_TYPE attribute). The topology file didn't produce any errors in the 
> first run so I am assuming it's correct. I have attached here the input and 
> output file that I get. Thanks for you help in advance!
> Best,
> Luis
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