I am trying to simulate an organic liquid with 10k atoms based on OPLS-AA using LAMMPS on a NVIDIA Tesla V100 GPU node with 24 CPUs.
I compile LAMMPS with KOKKOS package using the following command
cmake -C ../cmake/presets/kokkos-cuda.cmake \
-C ../cmake/presets/basic.cmake \
-D BUILD_MPI=yes -D PKG_OPENMP=yes \
-D Kokkos_ARCH_PASCAL60=no -D Kokkos_ARCH_VOLTA70=yes \
-D Kokkos_ENABLE_OPENMP=yes -D PKG_MOLECULE=ON \
-D PKG_COMPRESS=ON -D PKG_KSPACE=ON
and to run I use this command
export OMP_PROC_BIND=spread
export OMP_PLACES=threads
export OMP_NUM_THREADS=12
export MPI_NUM=2
mpirun -np $MPI_NUM /home/ji39tip/lammps-kokkos/build/lmp \
-in run.in -k on g 2 -sf kk -pk kokkos t $OMP_NUM
The problematic input line in run.in is
dihedral_style hybrid multi/harmonic opls
It leads to this error
ERROR: Must use only Kokkos-enabled dihedral styles
with dihedral_style hybrid/kk (src/KOKKOS/dihedral_hybrid_kokkos.cpp:205)
Is it possible to use styles from different packages at the same time ? Does it lead to a good performance ?
Reading more through the documentation, I thought that using only the Kokkos suffix with -sf kk and in addition omitting it only for the problematic line would be implemented as
suffix off
dihedral_style hybrid multi/harmonic opls
suffix on
Many thanks for the feedback