[Feature Request] problem with “maybe the model devi is nan”

[flamingoXu]

Summary

when I try to use dpgen with plumed, the program raise a problem
2024-05-08 22:13:26,843 - INFO : system 000 has no fp task, maybe the model devi is nan % 2024-05-08 22:16:08,324 - INFO : system 001 has no fp task, maybe the model devi is nan % 2024-05-08 22:20:49,475 - INFO : system 004 has no fp task, maybe the model devi is nan % 2024-05-08 22:24:00,609 - INFO : system 004 has no fp task, maybe the model devi is nan % 2024-05-08 23:19:45,724 - INFO : system 000 candidate : 0 in 40008 0.00 % 2024-05-08 23:19:45,724 - INFO : system 000 failed : 0 in 40008 0.00 % 2024-05-08 23:19:45,724 - INFO : system 000 accurate : 40008 in 40008 100.00 % 2024-05-08 23:19:45,777 - INFO : system 000 accurate_ratio: 1.0000 thresholds: 1.0000 and 1.0000 eff. task min and max -1 0 number of fp tasks: 0 2024-05-09 00:21:35,472 - INFO : system 001 candidate : 0 in 40008 0.00 % 2024-05-09 00:21:35,472 - INFO : system 001 failed : 0 in 40008 0.00 % 2024-05-09 00:21:35,472 - INFO : system 001 accurate : 40008 in 40008 100.00 % 2024-05-09 00:21:35,528 - INFO : system 001 accurate_ratio: 1.0000 thresholds: 1.0000 and 1.0000 eff. task min and max -1 0 number of fp tasks: 0 2024-05-09 06:13:52,543 - INFO : system 006 candidate : 0 in 270027 0.00 % 2024-05-09 06:13:52,543 - INFO : system 006 failed : 0 in 270027 0.00 % 2024-05-09 06:13:52,543 - INFO : system 006 accurate : 270027 in 270027 100.00 % 2024-05-09 06:13:53,161 - INFO : system 006 accurate_ratio: 1.0000 thresholds: 1.0000 and 1.0000 eff. task min and max -1 0 number of fp tasks: 0 2024-05-09 08:55:11,982 - INFO : system 004 candidate : 201 in 270027 0.07 % 2024-05-09 08:55:11,982 - INFO : system 004 failed : 0 in 270027 0.00 % 2024-05-09 08:55:11,982 - INFO : system 004 accurate : 269826 in 270027 99.93 % 2024-05-09 08:55:12,708 - INFO : system 004 accurate_ratio: 0.9993 thresholds: 1.0000 and 1.0000 eff. task min and max -1 50 number of fp tasks: 50 2024-05-09 13:41:55,504 - INFO : system 006 candidate : 15 in 270027 0.01 % 2024-05-09 13:41:55,504 - INFO : system 006 failed : 0 in 270027 0.00 % 2024-05-09 13:41:55,504 - INFO : system 006 accurate : 270012 in 270027 99.99 % 2024-05-09 13:41:55,956 - INFO : system 006 accurate_ratio: 0.9999 thresholds: 1.0000 and 1.0000 eff. task min and max -1 50 number of fp tasks: 15

Detailed Description

In the complex system everything is fine, but the simple system no fptask will be submitted.
here is my lammps.input
`variable NSTEPS equal V_NSTEPS
variable THERMO_FREQ equal 10
variable DUMP_FREQ equal 10
variable TEMP equal V_TEMP
variable PRES equal V_PRES
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 95.95
mass 2 78.971
mass 3 183.84

pair_style deepmd
pair_coeff * *
run_style verlet #Velocity verlet
fix dpgen_plm
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 ke etotal press vol lx ly lz xy xz yz
thermo ${THERMO_FREQ}
dump dpgen_dump
velocity all create ${TEMP} 862513
timestep 0.001000
run ${NSTEPS}
`

Further Information, Files, and Links

No response

[njzjz]

I check the message. The information seems not enough. Could you provide your DP-GEN configuration and the related model_devi.out file?

[flamingoXu]

thanks for your help.
here is my model_devi.out ,and para.josn
"model_devi_dt": 0.001, "model_devi_plumed": true, "model_devi_skip": 0, "model_devi_f_trust_lo": 0.05, "model_devi_f_trust_hi": 0.15, "model_devi_clean_traj": true, "model_devi_jobs": [ { "sys_idx": [0],"trj_freq": 10,"_idx": "00", "template":{ "lmp": "lmp/input.lammps", "plm": "lmp/0POSCAR.plumed" }, "rev_mat":{ "lmp": {"V_NSTEPS": [50000], "V_TEMP": [100,300], "V_PRES": [1]}, "plm": {"V_TEMP": [100,300], "V_STRIDE": [10,15]} } }, { "sys_idx": [1],"trj_freq": 10,"_idx": "00", "template":{ "lmp": "lmp/input.lammps", "plm": "lmp/0POSCAR.plumed" }, "rev_mat":{ "lmp": {"V_NSTEPS": [50000], "V_TEMP": [500,800], "V_PRES": [1]}, "plm": {"V_TEMP": [500,800], "V_STRIDE": [10,15]} } }, { "sys_idx": [4],"trj_freq": 10,"_idx": "00", "template":{ "lmp": "lmp/input.lammps", "plm": "lmp/7POSCAR.plumed" }, "rev_mat":{ "lmp": {"V_NSTEPS": [100000], "V_TEMP": [200,600,700], "V_PRES": [1]}, "plm": {"V_TEMP": [200,600,700], "V_STRIDE": [10,10,10]} } }, { "sys_idx": [4],"trj_freq": 10,"_idx": "00", "template":{ "lmp": "lmp/input.lammps", "plm": "lmp/7POSCAR.plumed" }, "rev_mat":{ "lmp": {"V_NSTEPS": [100000], "V_TEMP": [400,500,900], "V_PRES": [1]}, "plm": {"V_TEMP": [400,500,900], "V_STRIDE": [10,10,10]} } }, { "sys_idx": [6],"trj_freq": 10,"_idx": "00", "template":{ "lmp": "lmp/input.lammps", "plm": "lmp/9POSCAR.plumed" }, "rev_mat":{ "lmp": {"V_NSTEPS": [100000], "V_TEMP": [200,400,700], "V_PRES": [1]}, "plm": {"V_TEMP": [200,400,700], "V_STRIDE": [10,10,10]} } }, { "sys_idx": [6],"trj_freq": 10,"_idx": "00", "template":{ "lmp": "lmp/input.lammps", "plm": "lmp/9POSCAR.plumed" }, "rev_mat":{ "lmp": {"V_NSTEPS": [100000], "V_TEMP": [100,500,1000], "V_PRES": [1]}, "plm": {"V_TEMP": [100,500,1000], "V_STRIDE": [10,10,10]} } }, { "sys_idx": [9],"trj_freq": 10,"_idx": "00", "template":{ "lmp": "lmp/input.lammps", "plm": "lmp/60POSCAR.plumed" }, "rev_mat":{ "lmp": {"V_NSTEPS": [50000], "V_TEMP": [100,200,500], "V_PRES": [1]}, "plm": {"V_TEMP": [100,200,500], "V_STRIDE": [10,15,15]} } }, { "sys_idx": [9],"trj_freq": 10,"_idx": "00", "template":{ "lmp": "lmp/input.lammps", "plm": "lmp/60POSCAR.plumed" }, "rev_mat":{ "lmp": {"V_NSTEPS": [50000], "V_TEMP": [400,800,1000], "V_PRES": [1]}, "plm": {"V_TEMP": [400,800,1000], "V_STRIDE": [10,15,15]} } }, { "sys_idx": [11],"trj_freq": 10,"_idx": "01", "template":{ "lmp": "lmp/input.lammps", "plm": "lmp/POSCAR_unalign.plumed" }, "rev_mat":{ "lmp": {"V_NSTEPS": [50000], "V_TEMP": [300,700,1000], "V_PRES": [1]}, "plm": {"V_TEMP": [300,500,700], "V_STRIDE": [10,15,15]} } }, { "sys_idx": [11],"trj_freq": 10,"_idx": "01", "template":{ "lmp": "lmp/input.lammps", "plm": "lmp/POSCAR_unalign.plumed" }, "rev_mat":{ "lmp": {"V_NSTEPS": [50000], "V_TEMP": [100,400,600], "V_PRES": [1]}, "plm": {"V_TEMP": [300], "V_STRIDE": [10,15,15]} } } ], "fp_style": "vasp", "shuffle_poscar": false, "fp_task_max": 50, "fp_task_min": 5, "fp_pp_path": "./", "fp_pp_files": ["POTCAR_Mo","POTCAR_Se","POTCAR_W"],
model_devi.out.txt