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The LAMMPS binary we built for pip does not enable PLUMED. The problem here is that the "plumed" package on PyPI contains a Python wrapper without any binary. |
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conda create -n deepmd
conda activate deepmd
pip install deepmd-kit[gpu,cu11,lmp,ipi]
pip install dpgen
pip install plumed
#Run MD - equil at 300K
run_style verlet #Velocity verlet
fix dpgen_plm all plumed plumedfile input.plumed outfile output.plumed
fix 1 all nvt temp ${TEMP} ${TEMP} 0.1 #NH thermostat - 300K with 100 fs frequency
fix 2 all momentum 1 linear 0 0 0 #Remove total linear momentum of the system at each step
fix 3 all recenter INIT INIT INIT
thermo_style custom step temp pe etotal press #Setting printing
thermo ${THERMO_FREQ} #Ouputing thermodynamic properties
dump dpgen_dump all custom 10 traj/*.lammpstrj id type x y z
#dump 2 all custom 100 vel.xyz id type vx vy vz
run ${NSTEPS} how to use lammps in deepmd-docker #25 ps
ERROR: Unrecognized fix style 'plumed' is part of the PLUMED package which is not enabled in this LAMMPS binary. (src/src/modify.cpp:917)
Last command: fix dpgen_plm all plumed plumedfile input.plumed outfile output.plumed
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