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Job 50950337-70be-49b8-8f7e-4026bf599102

Job Information

Name
LiN3
MLP
MatterSim-v1.0.0-5M
Space group
C2/m (12)
Materials Project
mp-aaaaadyh
Status
Failed
Worker
sc032-3979191
Created
20260912 17:16:34
Updated
20260920 01:50:24

Melting Temperature

uMLIP: 605 +/- 1270 K
The fit figure below shows the trajectory counts at each temperature and the MPFit result.
SLUSCHI Output
Download SLUSCHI.out 
=======================================================================================================
Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI)
Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020)
=======================================================================================================
Generating solid with radius = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
   11.170910420000000       -2.7197141800000000       -7.4600019400000006     
  -3.6232091299999993        11.204040249999998       -8.9396301400000002     
   7.2545586899999996        8.3038847199999992        7.7989785200000004     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    13.705    14.784    13.506    90.852    89.915    91.204
In UNIT-cell, number of atoms:    1    3 total:     4
Inverse Matrix is:
   5.9075799751232130E-002  -1.4890517244374181E-002   3.9439762938755479E-002
  -1.3377098111015845E-002   5.1628708608599284E-002   4.6384072065243108E-002
  -4.0708789623900073E-002  -4.1120091872558509E-002   4.2148332236611963E-002
In SUPER-cell, number of atoms:   65  195 total:  260
POSCAR_STRCT atoms = 260
Accepted radius = 14 with 260 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/50950337-70be-49b8-8f7e-4026bf599102/LiN3/Dir_lammps
['Li', 'N']
elements: ['Li', 'N']
counts: [65, 195]
solid atom IDs: 1:260
liquid atom IDs: 261:520
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 55356.368400
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 40975.499700
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 29950.681300
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 21152.364583
New scale = 1.04
==============================
Iteration 5
Current scale = 1.04
Pressure = 14161.462079
New scale = 1.05
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 29177.065300
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 22370.391970
New scale = 1.07
==============================
Iteration 3
Current scale = 1.07
Pressure = 16960.144250
New scale = 1.08
==============================
Iteration 4
Current scale = 1.08
Pressure = 9793.227310
New scale = 1.09
==============================
Iteration 5
Current scale = 1.09
Pressure = 2535.622500
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.09
==============================
Iteration 1
Current scale = 1.09
Pressure = 19814.493610
New scale = 1.1
==============================
Iteration 2
Current scale = 1.1
Pressure = 18507.406300
New scale = 1.11
==============================
Iteration 3
Current scale = 1.11
Pressure = 16202.341880
New scale = 1.12
==============================
Iteration 4
Current scale = 1.12
Pressure = 9604.486700
New scale = 1.1300000000000001
==============================
Iteration 5
Current scale = 1.1300000000000001
Pressure = -4432.751850
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.1300000000000001
==============================
Iteration 1
Current scale = 1.1300000000000001
Pressure = 5465.688356
New scale = 1.1400000000000001
==============================
Iteration 2
Current scale = 1.1400000000000001
Pressure = 5854.876100
New scale = 1.15
==============================
Iteration 3
Current scale = 1.15
Pressure = -6882.239160
Step reduced to 0.005
New scale = 1.145
==============================
Iteration 4
Current scale = 1.145
Pressure = -2455.065620
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/50950337-70be-49b8-8f7e-4026bf599102/LiN3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/50950337-70be-49b8-8f7e-4026bf599102/LiN3/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 3
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 507.78 K
Uncertainty = 8259.15 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8264.1680693424260
500 1 0 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 750.00000000000000 K
750, 750, 1
Adaptive temp step = 100
750
Start running job (temp, id) 750 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 20075.832050
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 13749.989200
New scale = 1.07
==============================
Iteration 3
Current scale = 1.07
Pressure = 10712.108890
New scale = 1.08
==============================
Iteration 4
Current scale = 1.08
Pressure = 5302.298670
New scale = 1.09
==============================
Iteration 5
Current scale = 1.09
Pressure = -196.719760
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/50950337-70be-49b8-8f7e-4026bf599102/LiN3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/50950337-70be-49b8-8f7e-4026bf599102/LiN3/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 4
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
     750 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 506.77 K
Uncertainty = 3018.64 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 506.76979158600000 3018.5606114456882
500 1 0 1
750 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 625.00000000000000 K
625, 625, 1
Adaptive temp step = 100
625
Start running job (temp, id) 625 1000 ...
Using closest available scale or default: 1.09
==============================
Iteration 1
Current scale = 1.09
Pressure = -6110.608788
Step reduced to 0.005
New scale = 1.0850000000000002
==============================
Iteration 2
Current scale = 1.0850000000000002
Pressure = -3011.870800
Converged!
Now running full trajectory...

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 0
MT_LMP = 604.7048837999996
STD_LMP = 1269.22645270843
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = N/A
  PBE_energy_eV_per_atom = N/A
  N_solid_PBE = 0
  SEM_lammps_solid_PBE = N/A
  SEM_PBE_solid = N/A
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = N/A
  PBE_energy_eV_per_atom = N/A
  N_liquid_PBE = 0
  SEM_lammps_liquid_PBE = N/A
  SEM_PBE_liquid = N/A
DH_LMP_raw_PBE = N/A
DH_LMP_PBE = N/A
DH_PBE = N/A
STD_DH_LMP_PBE = N/A
STD_DH_PBE = N/A
COV_DH_PBE_LMP = N/A
MT_PBE = N/A
STD_PBE = N/A

=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 604.7048837999996
STD_LMP = 1269.22645270843
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = N/A
  R2SCAN_energy_eV_per_atom = N/A
  N_solid_R2SCAN = 0
  SEM_lammps_solid_R2SCAN = N/A
  SEM_R2SCAN_solid = N/A
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = N/A
  R2SCAN_energy_eV_per_atom = N/A
  N_liquid_R2SCAN = 0
  SEM_lammps_liquid_R2SCAN = N/A
  SEM_R2SCAN_liquid = N/A
DH_LMP_raw_R2SCAN = N/A
DH_LMP_R2SCAN = N/A
DH_R2SCAN = N/A
STD_DH_LMP_R2SCAN = N/A
STD_DH_R2SCAN = N/A
COV_DH_R2SCAN_LMP = N/A
MT_R2SCAN = N/A
STD_R2SCAN = N/A
=== DFT corrections end ===
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/50950337-70be-49b8-8f7e-4026bf599102/LiN3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/50950337-70be-49b8-8f7e-4026bf599102/LiN3/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
     625 |        0 |        1 |        1
     750 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 507.08 K
Uncertainty = 2220.32 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.07956951500006 2214.6285863268918
500 1 0 1
625 0 1 1
750 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
500, 500, 4
Adaptive temp step = 100
500
Start running job (temp, id) 500 1100 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 9301.928340
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 4218.073040
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1200 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 5135.098360
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = -1105.171380
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1300 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 190.440910
Converged!
Now running full trajectory...
Completed!
==============================
625, 625, 4
Adaptive temp step = 100
625
Start running job (temp, id) 625 1100 ...
Using scale from current temperature folder: 1.0850000000000002
==============================
Iteration 1
Current scale = 1.0850000000000002
Pressure = -3946.594910
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1200 ...
Using scale from current temperature folder: 1.0850000000000002
==============================
Iteration 1
Current scale = 1.0850000000000002
Pressure = -2591.352330
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1300 ...
Using scale from current temperature folder: 1.0850000000000002
==============================
Iteration 1
Current scale = 1.0850000000000002
Pressure = -1292.747010
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/50950337-70be-49b8-8f7e-4026bf599102/LiN3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/50950337-70be-49b8-8f7e-4026bf599102/LiN3/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 7
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     50----
     500 |        3 |        1 |        4
     625 |        2 |        2 |        4
     750 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 593.57 K
Uncertainty = 1902.52 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 593.56845543999998 1905.0872335715255
500 3 1 4
625 2 2 4
750 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 1 MD duplicate(s) at 300.00000000000000 K
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
Start running job (temp, id) 750 1100 ...
Using scale from current temperature folder: 1.09
==============================
Iteration 1
Current sPressure = 1383.275490
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1200 ...
Using scale from current temperature folder: 1.09
==============================
Iteration 1
Current scale = 1.09
Pressure = -1534.705430
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1300 ...
Using scale from current temperature folder: 1.09
==============================
Iteration 1
Current scale = 1.09
Pressure = 3363.478560
Converged!
Now running full trajectory...
Completed!
==============================
300, 300, 1
Adaptive temp step = 100
300
Start running job (temp, id) 300 1000 ...
Using closest available scale or default: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = -12447.905232
Step reduced to 0.005
New scale = 1.0650000000000002
==============================
Iteration 2
Current scale = 1.0650000000000002
Pressure = -9550.640350
New scale = 1.0600000000000003
==============================
Iteration 3
Current scale = 1.0600000000000003
Pressure = -7666.241500
New scale = 1.0550000000000004
==============================
Iteration 4
Current scale = 1.0550000000000004
Pressure = -5102.402760
New scale = 1.0500000000000005
==============================
Iteration 5
Current scale = 1.0500000000000005
Pressure = -4613.305970
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/50950337-70be-49b8-8f7e-4026bf599102/LiN3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/50950337-70be-49b8-8f7e-4026bf599102/LiN3/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 9
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     300 |        1 |        0 |        1
     500 |        3 |        1 |        4
     625 |        2 |        2 |        4
     750 |        1 |        3 |        4
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 604.70 K
Uncertainty = 1266.53 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 604.70488379999961 1269.2264527084301
300 1 0 1
500 3 1 4
625 2 2 4
750 1 3 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 300.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 1 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 300.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
300, 300, 4
Adaptive temp step = 100
300
Start running job (temp, id) 300 1100 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005

Error

Job lease expired while running. Marked failed and abandoned.
Submitted POSCAR 
Li1 N3
1.0
   3.1133959500000001   -0.0027460900000000    0.7398141000000000
   1.3999304200000000    2.7809063599999999    0.7398141000000000
  -0.0586285200000000   -0.0360882700000000    4.8397221200000002
Li N
1 3
direct
   0.0000000000000000   -0.0000000000000000    0.0000000000000000 Li
   0.6154175800000000    0.6154175800000000    0.2591643000000000 N
   0.3845824200000000    0.3845824200000000    0.7408357000000000 N
   0.5000000000000000    0.5000000000000000    0.5000000000000000 N

Returned Output Files

No output files have been received yet.