restarting Monte Carlo simulation
lar... at lbl.gov
lar... at lbl.gov
Sat Nov 7 17:36:52 UTC 2015
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 http://www.cp2k.org/howto:gemc). 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20151107/6ef522ea/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: water.inp
Type: chemical/x-gamess-input
Size: 15513 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20151107/6ef522ea/attachment.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: water.out
Type: application/octet-stream
Size: 18731 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20151107/6ef522ea/attachment.obj>
More information about the CP2K-user
mailing list