[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

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