diff --git a/examples/QM/LATTE/README b/examples/QM/LATTE/README index a2a835eb41..3f2d6a0181 100644 --- a/examples/QM/LATTE/README +++ b/examples/QM/LATTE/README @@ -54,7 +54,19 @@ Building 3 codes needed to run these examples (3) Build LAMMPS with its MDI package also with the MOLECULE package for these example scripts -Build with CMake (NOTE: do not use traditional make for this use case) +Build with traditional make + +% cd lammps/lib/mdi +% python Install.py -m mpi # downloads and builds MDI +% cd ../../src +% make yes-mdi yes-molecule +$ make mpi # creates lmp_mpi + +% mkdir build; cd build +% cmake -D PKG_MDI=yes -D PKG_MOLECULE=yes ../cmake +% make # creates lmp + +Build with CMake % cd lammps % mkdir build; cd build @@ -63,7 +75,7 @@ Build with CMake (NOTE: do not use traditional make for this use case) (4) Copy LAMMPS and LATTE executables into this dir -Copy the LAMMPS executable into this dir as lmp_mpi. +Copy the LAMMPS executable (lmp_mpi or lmp) into this dir as lmp_mpi. Copy the LATTE executable LATTE_DOUBLE into this dir. The run commands below assume you have done this.