ARCHER2 Technical Notes

AMBER

• AMBER22 was used, compiled with PrgEnv-gnu/8.3.3 and cmake/3.21.3, according to the AMBER22 manual.

GROMACS

• GROMACS 2023.3 was used, compiled according to the official instructions.

NAMD

• The NAMD2.14 module was used.

LAMMPS

The module provided has no OpenMP support, so LAMMPS Aug 2023 was compiled with PrgEnv-gnu/8.3.3' and cmake/3.21.3` and the following options: cmake -D PKG_GPU=on -D PKG_MOLECULE=on -D PKG_KSPACE=on -D PKG_RIGID=on -D PKG_EXTRA-DUMP=on -D PKG_OPENMP=on -D BUILD_MPI=on -D BUILD_OPENMP=on ../cmake/