[CP2K:3608] View this page "Using Multiple Walkers in the built-in Metadynamics module"

[Julian Garrec]

Dear all,

I am refreshing the post because I have faced the same problem.

There is an interesting set of inputs, named "nh3-meta-walks*inp", in the 
regtest tree. Unfortunately, It seems to me that we cannot find the 
corresponding farming input file in the regtest tree. 

I do not have experience with farming in cp2k but I have tried to setup my 
own farming input file (see below) and it seems that it works fine.

Please tell me if I am wrong.


############################################################
# FARMING INPUT FILE FOR 2 CORES, ONE FOR EACH MTD WALKER 
#
# See also this block in nh3-meta-walks*inp files:
#      &MULTIPLE_WALKERS
#              NUMBER_OF_WALKERS 2
 #             WALKER_ID ...
############################################################
&GLOBAL
  PROJECT JMGnh3
  PROGRAM FARMING
  RUN_TYPE NONE
&END GLOBAL

&FARMING

  NGROUP 2
  GROUP_PARTITION 1 1
  MAX_JOBS_PER_GROUP 1

  &JOB
    DIRECTORY dir-1
    INPUT_FILE_NAME nh3-meta-walks_1.inp
  &END JOB
  &JOB
    DIRECTORY dir-2
    INPUT_FILE_NAME nh3-meta-walks_2.inp
  &END JOB
&END FARMING


I have put an example run (withh all input files) there:  
https://drive.google.com/file/d/0BzFAepCga4rSN2hqTmZET2kya3M/edit?usp=sharing

Please tell me if I am wrong.

Cheers,

Julian




On Monday, April 22, 2013 11:50:25 PM UTC+2, Martin wrote:
>
> Does anybody have a copy of the get_walk.csh script still?  The pdf is 
> helpful but does not provide all of the necessary information to run 
> multiple walkers (i.e. the difference between farming and specific walker 
> input file, what file(s) should WALKERS_FILE_NAME point to?, etc.).
>
> Thanks.
> Martin
>
> On Friday, November 18, 2011 10:56:30 AM UTC-6, nadler wrote:
>>
>> I add a pdf with a copy of the cached site in case it gets lost one day. 
>> Cheers, Roger.
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20140319/8ac615b3/attachment.htm>