# Test runs of QMMM with LAMMPS and Quantum Espress (QE) Step 1: build LAMMPS Step 2: download/build QE with MDI support Step 3: run test problem --------------------------------- --------------------------------- Step 1: build LAMMPS The molecule and kspace packages are needed for the 2-water test problem. Copy the final LAMMPS executable into the examples/QUANTUM/PySCF directory. Traditional make: % cd ~/lammps/lib/mdi % python Install.py -m mpi % cd ~/lammps/src % make yes-mdi yes-molecule yes-kspace % make -j mpi % cp lmp_mpi ~/lammps/examples/QUANTUM/QE CMake: % cd ~/lammps % mkdir build; cd build % cmake -D PKG_MDI=yes -D PKG_MOLECULE=yes -D PKG_KSPACE=yes ../cmake % make -j % cp lmp ~/lammps/examples/QUANTUM/QE/lmp_mpi --------------------------------- --------------------------------- Step 2: download/build QE with MDI support % git clone --branch mdi_plugin https://github.com/MolSSI-MDI/q-e.git % cd qe/git % ./configure --enable-parallel --enable-openmp --enable-shared FFLAGS="-fPIC" FCFLAGS="-fPIC" CFLAGS="-fPIC" try_foxflags="-fPIC -cpp" % make mdi copy MDI/src/qemdi.x to QUANTUM/QE --------------------------------- --------------------------------- Step 3: run test problem % cd ~/lammps/examples/QUANTUM/QE # Run with TCP: 1 proc each % mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method TCP -port 8021" -log log.test.qe.aimd.tcp.1 -in in.water.qe.aimd & % qemdi.x -in in.qe.test -mdi "-name QE -role ENGINE -method TCP -port 8021 -hostname localhost" # Run with MPI: 1 proc each % mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" -log log.test.qe.aimd.mpi.1 -in in.water.qe.aimd : -np 1 qemdi.x -in in.qe.test -mdi "-name QE -role ENGINE -method MPI" # Run in plugin mode: 1 proc % mpirun -np 1 lmp_mpi -mdi "-role DRIVER -name driver -method LINK -plugin_path /home/sjplimp/qe/git/MDI/src" -log log.test.qe.aimd.plugin.1 -in in.test.qe.aimd.plugin