LAMMPS alloy potential file too big and the minimization crashs after potential read-in about acepotentials.jl

[wcwitt]

I'm not immediately sure - would you send a full example please?

[hari-ushankar]

Hi @wcwitt , sure - is it ok if I send the example via email to you and cc @cortner ?

For the time being, I'm using Julia to load the .json file (which isn't too large in size for some reason..) and performing minimizations in Julia itself. But in the long term, I would like to use LAMMPS and carryout my simulations in there.

Please leave your e-mail id and you can close the issue for now.

[cortner]

Leave it open please and post your entire script. Also post the size of the ACE Basis.

[hari-ushankar]

Ok, I have found out what is wrong - I had two LAMMPS binaries, one which was compiled with the bug fix from @wcwitt and the other one is the default one from LAMMPS distribution (which had issues running because of YAML double conversion issue..).

I was stupid enough to run my ACE models on the binary which gives me the YAML error - hence this issue popped up!

My newly generated ACE potential is able to be read FINE in the binary which was compiled with the YAML bug fix. But, this leads to me on other question: is there an make equivalent script to what is available on the Tutorials page:

git clone -b release https://github.com/lammps/lammps
cd lammps
mkdir build
cd build
wget -O libpace.tar.gz https://github.com/wcwitt/lammps-user-pace/archive/main.tar.gz
cmake \
    -D PKG_ML-PACE=yes \
    -D PACELIB_MD5=$(md5sum libpace.tar.gz | awk '{print $1}') \
    ../cmake
make -j 4

what I could find from ICAMS docpage was (https://github.com/ICAMS/lammps-user-pace):

1. Go to lammps/src folder
2. Compile the ML-PACE library by running make lib-pace args="-b"
3. Include ML-PACE in the compilation by running make yes-ml-pace
4. Compile lammps as usual, i.e. make serial or make mpi.

I can supply args by providing version to be "-v"; but this version is not the same one from @wcwitt . Can you help me with this?

For some reason, I can only use make to create hte lammps binary - hence the request.

[wcwitt]

Great!

one which was compiled with the bug fix from @wcwitt

It's more of an extension/patch than a bug fix.

For some reason, I can only use make to create hte lammps binary - hence the request

My recipe uses make also, at the end - are you saying it's failing on the cmake step? If that's the case I would suggest installing cmake. Here is the LAMMPS page documenting cmake builds: https://docs.lammps.org/Build_cmake.html.

[hari-ushankar]

No, I meant to say is there an make equivalent to the cmake build that you described in the tutorials:https://acesuit.github.io/ACEpotentials.jl/dev/tutorials/lammps/? In particular this step:

cmake \
    -D PKG_ML-PACE=yes \
    -D PACELIB_MD5=$(md5sum libpace.tar.gz | awk '{print $1}') \
    ../cmake

From the LAMMPS docs, there is cmake build and Traditional make build for compiling ML-PACE with LAMMPS like so:

https://docs.lammps.org/Build_extras.html#ml-pace

I want to use the traditional make build route to build the ML-PACE package (with the patch that you provided..). But, using the traditional make build instructions on the above lammps doc page always pulls the ICAMS repo for ML-PACE and not your patched version. So that route does not give me the correct LAMMPS install that works with .yace files from Julia. this is my problem! :/

[wcwitt]

I do understand - but I'm saying the solution is to use cmake, installing it if necessary. Note that both options use make for compilation; the difference is in pre-processing.