02.fp: No such file or directory: 'conf.dump'

[caojiachun]

The structure is saved as 20 traj_freq in 01.model_devi, however, the 02.fp step includes structures in 10 traj_freq.

param.json: { "sys_idx": [1],"traj_freq": 20,"_idx": "12", "template":{ "lmp": "./input.lammps", "plm": "./input.plumed" }, "rev_mat":{ "lmp": {"V_NSTEPS": [30000], "V_TEMP": [300], "V_PRES": [1]}, "plm": {"V_TEMP": [300], "V_AT": [4.0]} } }

erro: Traceback (most recent call last): File "/data/home/scv7215/deepmd-kit/bin/dpgen", line 8, in sys.exit(main()) File "/data/home/scv7215/deepmd-kit/lib/python3.9/site-packages/dpgen/main.py", line 185, in main args.func(args) File "/data/home/scv7215/deepmd-kit/lib/python3.9/site-packages/dpgen/generator/run.py", line 3642, in gen_run run_iter (args.PARAM, args.MACHINE) File "/data/home/scv7215/deepmd-kit/lib/python3.9/site-packages/dpgen/generator/run.py", line 3625, in run_iter make_fp (ii, jdata, mdata) File "/data/home/scv7215/deepmd-kit/lib/python3.9/site-packages/dpgen/generator/run.py", line 2827, in make_fp make_fp_cp2k(iter_index, jdata) File "/data/home/scv7215/deepmd-kit/lib/python3.9/site-packages/dpgen/generator/run.py", line 2664, in make_fp_cp2k fp_tasks = _make_fp_vasp_configs(iter_index, jdata) File "/data/home/scv7215/deepmd-kit/lib/python3.9/site-packages/dpgen/generator/run.py", line 2485, in _make_fp_vasp_configs fp_tasks = _make_fp_vasp_inner(modd_path, work_path, File "/data/home/scv7215/deepmd-kit/lib/python3.9/site-packages/dpgen/generator/run.py", line 2149, in _make_fp_vasp_inner dump_to_poscar('conf.dump', 'POSCAR', type_map, fmt = "lammps/dump") File "/data/home/scv7215/deepmd-kit/lib/python3.9/site-packages/dpgen/generator/run.py", line 194, in dump_to_poscar sys = dpdata.System(dump, fmt = fmt, type_map = type_map) File "/data/home/scv7215/deepmd-kit/lib/python3.9/site-packages/dpdata/system.py", line 226, in init self.from_fmt(file_name, fmt, type_map=type_map, begin= begin, step=step, kwargs) File "/data/home/scv7215/deepmd-kit/lib/python3.9/site-packages/dpdata/system.py", line 252, in from_fmt return self.from_fmt_obj(load_format(fmt), file_name, kwargs) File "/data/home/scv7215/deepmd-kit/lib/python3.9/site-packages/dpdata/system.py", line 255, in from_fmt_obj data = fmtobj.from_system(file_name, **kwargs) File "/data/home/scv7215/deepmd-kit/lib/python3.9/site-packages/dpdata/plugins/lammps.py", line 44, in from_system lines = dpdata.lammps.dump.load_file(file_name, begin=begin, step=step) File "/data/home/scv7215/deepmd-kit/lib/python3.9/site-packages/dpdata/lammps/dump.py", line 132, in load_file with open(fname) as fp: FileNotFoundError: [Errno 2] No such file or directory: 'conf.dump'

[AnguseZhang]

The error log seems incomplete, and I cannot locate the problem from you description. Could you make it more clear?

[caojiachun]

The error log seems incomplete, and I cannot locate the problem from you description. Could you make it more clear?

Thank you, I think I already know what the problem is. THERMO_FREQ and dump Settings in input.lammps are inconsistent. input.lammps: variable NSTEPS equal 30000 variable THERMO_FREQ equal 10 variable DUMP_FREQ equal 10 variable TEMP equal 300 variable PRES equal 1 variable TAU_T equal 0.100000 variable TAU_P equal 0.500000

units metal boundary p p p atom_style atomic

neighbor 1.0 bin box tilt large read_data conf.lmp change_box all triclinic mass 1 15.999400 mass 2 1.007840 mass 3 12.010700 mass 4 32.066000

pair_style deepmd ../graph.001.pb ../graph.000.pb out_freq ${THERMO_FREQ} out_file model_devi.out pair_coeff

fix dpgen_plm all plumed plumedfile input.plumed outfile output.plumed

thermo_style custom step temp pe ke etotal press vol lx ly lz xy xz yz thermo ${THERMO_FREQ}

dump dpgen_dump all custom 20 traj/*.lammpstrj id type x y z dump myDump all xyz 100 dump.0.xyz dump_modify myDump element O H C S

velocity all create ${TEMP} 26226

fix 1 all nvt temp ${TEMP} ${TEMP} ${TAU_T}

timestep 0.000200 run ${NSTEPS}