<< GULP + OpenKIM >>

OpenKIM
1

Hello,

I am trying to compile GULP with KIM.

From the GULP manual:

a) Add -DKIM to DEFS
b) Ensure that the location of the OpenKIM application is defined using KIM_DIR
as an environment variable.
c) Define the variable “KFLAGS=-I’$KIM_DIR/KIM_API’”
d) Define the variable "KLIBS=-L’$KIM_DIR/KIM_API’ -lkim -lstdc++

My doubts:

  • Should I compile KIM first? I mean, the environmental variable KIM_DIR is to the installation directory or to the source directory?
  • I do not know the KIM_API folder, not from the source file neither from the compiled one.

Regards,

Camps

2

Hi Camps,

Sorry for the delayed response. I’m looking into this now and should have an answer for you shortly.

Dan

3

Hello again Camps,

I've taken a closer look at this and, unfortunately, it appears that the part of the GULP code base which allows it to interface with the KIM API has not been updated in order to account for some changes that were introduced to the FORTRAN bindings of the latter in some of its recent versions. Further, the author of the KIM API, Ryan Elliott, is currently on vacation until the end of the month. Regretfully, this issue will have to wait to be addressed until he has returned, at which point further correspondence will be posted in this thread (in case you don't have notifications turned on for this mailing list, I'll also send a message to your personal email address to let you know when this has happened).

Apologies for the inconvenience,
Dan

4

Hello,

It seems that GULP's OpenKIM support has not been updated recently (as of June, 2016). There does not seem to be an easy way to get GULY working with the most recent versions of the kim-api and the OpenKIM system. It should be possible to compile an old version of the openkim-api package (I think version 1.1.1 is the newest version that would be compatible) and get it working, but I'm not sure that will satisfy your needs.

The OpenKIM team is in the process of contacting the GULP developers and will work with them in the coming days to update GULP to the latest versions of the OpenKIM system.

Keep an eye on the GULP and OpenKIM webpages for announcements of a completed update.

Cheers,

Ryan

5

Thank-you very much for your time and dedication.

6

Hi again Prof. Camps,

I wanted to let you know that, since we last made contact, Mingjian Wen from the OpenKIM team has coordinated with GULP developer Prof. Julian Gale to address the issue you brought up. The next release of GULP will be fully compatible with the latest version (1.7.3) of the KIM API.

Thanks for your patience and please let me know if you have any questions,
Dan

7

Hello Daniel,

Thank-you very much! I really appreciate your feedback and effort.