get package

$  git clone https://github.com/LonxunQuantum/Lammps_for_PWMLFF.git

install

step1. load compiler

Load Intel compiler suite

$ module load intel/2020

We used the ifort compiler to compile Fortran code, the MKL library, and Intel MPI.

We recommend using Intel/2020 here. Compiler versions lower than Intel/2020 may have compilation errors when compiling lammps.

step2 compile code

# Firstly, compile fortran code that provides MLFF force field inference.
$ cd lammps-mlff/lammps_neigh_mlff_20230508/src/PWMATMLFF/fortran_code
$ make clean | make

# compile lammps
# The MAKE/Makempi.mpi file has already been written, there is no need to execute make yes PWMATMLFF
# 6 is the number of cores used for multi-core parallel compilation, please adjust according to the actual machine situation. 
$ cd lammps-mlff/lammps_neigh_mlff_20230508/src
$ make clean-all | make mpi -j6

Possible error issues

If the following error occurs when executing this command:

(base) [wuxing@login src]$ make clean-all | make mpi -j 6
Gathering installed package information (may take a little while)
diff: style_angle.h: No such file or directory
make[1]: Entering directory /data/home/wuxing/codespace/lammps_fortran/lammps_neigh_mlff_20230508/src'
Gathering git version information
make[1]: Leaving directory /data/home/wuxing/codespace/lammps_fortran/lammps_neigh_mlff_20230508/src'
Compiling LAMMPS for machine mpi
cp: cannot create regular file ‘Obj_mpi/Makefile’: No such file or directory

Encountering this error, please re execute the compilation command. It is possible that using the - j option for parallel compilation triggered a race condition, resulting in file creation failure.