Hi Blake,
I'll be happy to help. Can you provide a few more details about what system and versions you are using (OS, compilers, kim api, lammps).
Also, provide the error messages (from lammps and the kim.log file) that you are seeing when you try to use this model.
Thanks,
Ryan
Hi Blake,
Yeah, now I remember. There have been no updates to the model (model driver really) since the message I sent to the lammps mailing list that you reference below. (So, There's no need to send any further details...)
In order for this model to work with lammps the developer needs to implement support for additional features of the KIM API. I have no idea how complicated such an effort would be.
I'll provide you with contact information for the developer in a private email. I suggest you email him and see what might be done.
Cheers,
Ryan
This thread was continued in private email for a bit, so I’ll post the important messages below and we’ll continue it on the google group from now on…
Greetings, All,
Thank you again for opening up this conversation.
Before I get to my questions concerning the construction of my MS-MEAM via
KIM, I am recompiling the KIM API so that is works with LAMMPS in parallel.
In my search to do this, I read in the INSTALL file that KIM_LINK should be
set to “dynamic-link”. Having it previously set to “dynamic-load” seemed to
have allowed for problems with running LAMMPS in parallel with the KIM API.
So, having set KIM_LIN = dynamic-link, and compiling, I get the following
error:
** Building…
src/utils **
Creating… descriptor-file-match.o.
Creating… …/Unit_Handling.o.
Creating… …/KIM_AUX.o.
Creating… kim-api-v1-descriptor-file-match.
…/libkim-api-v1.7.0+GCC.linux.64bit.dynamic-link.so
http://gcc.linux.64bit.dynamic-link.so/: undefined reference to
standard_kim_str_len' ../libkim-api-v1.7.0+GCC.linux.64bit.dynamic-link.so <http://gcc.linux.64bit.dynamic-link.so/>: undefined reference tostandard_kim_str’
collect2: error: ld returned 1 exit status
make[1]: *** [kim-api-v1-descriptor-file-match] Error 1
make: *** [utils-all] Error 2
Seemingly, I can narrow this down to lines 160 and 161 in the Makefile in
the /usr/local/kim-api-v1.7.0/src directory.
Some assistance at this point would be much appreciated.
The goal of this is to be able to compile KIM to run LAMMPS in parallel.
Beyond this point, I will ask questions considering the KIM MS-MEAM model
that I am attempting to build.
Thank you in advance,
Josh
Hi Josh,
First, although there are some theoretical advantages to dynamic-link
mode, all of the modes (dynamic-link, dynamic-load, and static-link) should
work just fine with LAMMPS in parallel. (If you test this out and have
problems, we would be very interested in the details and will be happy to
help.)
So, the simple solution is to just go back to using dynamic-load.
If you want to get dynamic-link working. My suggestions is to fist try a
clean compile. A ‘make clean’ from the top dir should get you to a clean
source state; but starting from a source dir cleanly extracted from the
kim-api-v*.tgz tarball is guaranteed to work.
Then do a ‘make QUELL=’ and if the problem persists, send the output
along. (This will produce additional output including the compile command
lines which will help in the debugging.)
Cheers,
Ryan
Ryan,
I just got your e-mail. I did a ‘make clean’, reinstalled (with
dynamic-link set), and ran the examples, and they all worked! I don’t know
why it would not work previously, but it seems to work now!
Thank you. Please give me a day or two to organize thoughts concerning the
MS-MEAM KIM, which is the next step.
Best,
Josh