Custom LAMMPS template for DP-GEN model_devi step

Sometimes in the DP-GEN model_devi step, users need to customize scripts. For example, https://github.com/deepmodeling/dpgen/tree/master/examples/run/dp-lammps-enhance_sampling is an example script for enhanced sampling.

Parameter file param.json

When there is a "template" parameter under "model_devi_jobs", the model_devi step uses the specified lmp/input.lammps as the template:

    "model_devi_jobs":  [        
        {   "sys_idx": [0],"traj_freq": 10,"_idx": "00",
            "template":{ "lmp": "lmp/input.lammps", "plm": "lmp/input.plumed" },
            "rev_mat":{ "lmp": {"V_NSTEPS": [20000], "V_TEMP": [300], "V_PRES": [1]},
                        "plm": {"V_TEMP":  [300], "V_STRIDE": [10]}
                      }
        },

"plm" specifies the file used for enhanced sampling. If you don't need plumed, you need to delete the "model_devi_plumed" parameter on line 95 of the example parameter file (it defaults to false).

LAMMPS script input.lammps

Note that the dump line needs to be modified to dump dpgen_dump.

dump           dpgen_dump
#dump          2 all custom 100 vel.xyz id type vx vy vz

When using the template, dpgen will call the revise_lmp_input_dump function to write trj_freq in input.lammps, instead of defining DUMP_FREQ at the beginning of the file and then calling it as in the general case.

def revise_lmp_input_dump(lmp_lines, trj_freq):
    idx = find_only_one_key(lmp_lines, ['dump', 'dpgen_dump'])
    lmp_lines[idx] = "dump            dpgen_dump all custom %d traj/*.lammpstrj id type x y z\
" % trj_freq
    return lmp_lines