Installing KIM package in LAMMPS

Dear all,

I am trying to install KIM package with my LAMMPS. I have installed kim api v2.0.0.beta3 and wished to use that version. When I tried to install the package, I got the following message.

~/lammps/src$ make yes-kim
Installing package kim
~/lammps/src$ make lib-kim args="-p /usr/local/lib/kim-api-v2"
Installing lib kim
Created /home/yonatank/lammps/lib/kim/Makefile.KIM_DIR
using /usr/local/lib/kim-api-v2
~/lammps/src$ make serial
make[1]: Entering directory ‘/home/yonatank/lammps/src’
Gathering installed package information (may take a little while)
make[1]: Leaving directory ‘/home/yonatank/lammps/src’
Compiling LAMMPS for machine serial
make[1]: Entering directory ‘/home/yonatank/lammps/src/Obj_serial’
…/…/lib/kim/Makefile.lammps:27: *** kim-api-v2-build-config utility is not available. Something is wrong with your KIM API package setup. Stop.
make[1]: Leaving directory ‘/home/yonatank/lammps/src/Obj_serial’
make[1]: Entering directory ‘/home/yonatank/lammps/src/Obj_serial’
…/…/lib/kim/Makefile.lammps:27: *** kim-api-v2-build-config utility is not available. Something is wrong with your KIM API package setup. Stop.
make[1]: Leaving directory ‘/home/yonatank/lammps/src/Obj_serial’
Makefile:176: recipe for target ‘serial’ failed
make: *** [serial] Error 2

Please help me with this problem.

Thank you.
Yonatan Kurniawan

Hello Yonatan,

For the moment you will need to use this git repo/branch

https://github.com/ellio167/lammps/tree/kim-v2-update

to obtain a version of LAMMPS that is fully compatible with kim-api-v2-2.0.0.beta3

We expect to have the offical kim-api-v2-2.0.0 release and support for it merged into LAMMPS very soon. We are shooting for early Feburary.

Cheers,

Ryan Elliott

Hi, Ryan.

Thanks for the reply.
I tried to install kim package using that version of lammps and I still got the following:

[email protected]:~/lammps/src$ make yes-kim
Installing package kim
[email protected]:~/lammps/src$ make serial
make[1]: Entering directory ‘/home/yonatank/lammps/src’
Gathering installed package information (may take a little while)
make[1]: Leaving directory ‘/home/yonatank/lammps/src’
Compiling LAMMPS for machine serial
make[1]: Entering directory ‘/home/yonatank/lammps/src/Obj_serial’
…/…/lib/kim/Makefile.lammps:34: *** kim-api-v2-build-config utility is not available. Something is wrong with your KIM API package setup. Stop.
make[1]: Leaving directory ‘/home/yonatank/lammps/src/Obj_serial’
make[1]: Entering directory ‘/home/yonatank/lammps/src/Obj_serial’
…/…/lib/kim/Makefile.lammps:34: *** kim-api-v2-build-config utility is not available. Something is wrong with your KIM API package setup. Stop.
make[1]: Leaving directory ‘/home/yonatank/lammps/src/Obj_serial’
Makefile:176: recipe for target ‘serial’ failed
make: *** [serial] Error 2

Is there anything I should change or check before installing the package?

Thanks.
Yonatan Kurniawan

Hello,

Assuming that you have installed the kim-api-v2-2.0.0-beta.3 package in the default prefix, "/usr/local", then you will need to do something like this

$ git clone [email protected]:ellio167/lammps.git
Cloning into 'lammps'...
remote: Enumerating objects: 3, done.
remote: Counting objects: 100% (3/3), done.
remote: Compressing objects: 100% (3/3), done.
remote: Total 162301 (delta 1), reused 0 (delta 0), pack-reused 162298
Receiving objects: 100% (162301/162301), 373.53 MiB | 18.90 MiB/s, done.
Resolving deltas: 100% (137906/137906), done.
Checking out files: 100% (11523/11523), done.

$ cd lammps/

$ git checkout --track origin/kim-v2-update
Branch 'kim-v2-update' set up to track remote branch 'kim-v2-update' from 'origin'.
Switched to a new branch 'kim-v2-update'

$ cd src

$ make lib-kim args="-n -p /usr/local"
Installing lib kim
Created /Users/relliott/testing/lammps/lib/kim/kim-prefix.txt
   using /usr/local

$ make yes-kim
Installing package kim

$ make serial

Cheers,

Ryan

Thanks Ryan. It works!