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Job 8c9d57ed-c0b7-4d15-81a1-6e6de7008ad4

Job Information

Name
CrO2
MLP
MatterSim-v1.0.0-5M
Space group
P4_2/mnm (136)
Materials Project
mp-aaaabcjp
Status
Failed
Worker
sc032-3979191
Created
20260911 16:34:28
Updated
20260920 01:51:25

Melting Temperature

uMLIP: 1560 +/- 7001 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:
   0.0000000000000000        1.1555999999999998E-004  -13.227575309999999     
   0.0000000000000000        13.227575309999999       -1.1555999999999998E-004
   14.569442700000000        0.0000000000000000        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    13.228    13.228    14.569    90.000    90.000    89.999
In UNIT-cell, number of atoms:    2    4 total:     6
Inverse Matrix is:
   0.0000000000000000       -0.0000000000000000        6.8636805167571716E-002
  -6.6046080197485061E-007   7.5599645183673722E-002   0.0000000000000000     
  -7.5599645183673722E-002   6.6046080197485061E-007   0.0000000000000000     
In SUPER-cell, number of atoms:   90  180 total:  270
POSCAR_STRCT atoms = 270
Accepted radius = 14 with 270 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/8c9d57ed-c0b7-4d15-81a1-6e6de7008ad4/Cr2O4/Dir_lammps
['Cr', 'O']
elements: ['Cr', 'O']
counts: [90, 180]
solid atom IDs: 1:270
liquid atom IDs: 271:540
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 = 36013.482200
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -11819.080850
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 11491.477010
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 4
Current scale = 1.0075
Pressure = -361.643770
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 85355.474400
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = 39067.558800
New scale = 1.0275
==============================
Iteration 3
Current scale = 1.0275
Pressure = 25135.475600
New scale = 1.0375
==============================
Iteration 4
Current scale = 1.0375
Pressure = 7202.678190
New scale = 1.0475
==============================
Iteration 5
Current scale = 1.0475
Pressure = -20662.524087
Step reduced to 0.005
New scale = 1.0425000000000002
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0425000000000002
==============================
Iteration 1
Current scale = 1.0425000000000002
Pressure = 24855.872390
New scale = 1.0525000000000002
==============================
Iteration 2
Current scale = 1.0525000000000002
Pressure = 9785.217680
New scale = 1.0625000000000002
==============================
Iteration 3
Current scale = 1.0625000000000002
Pressure = -2250.491530
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0625000000000002
==============================
Iteration 1
Current scale = 1.0625000000000002
Pressure = 14338.715084
New scale = 1.0725000000000002
==============================
Iteration 2
Current scale = 1.0725000000000002
Pressure = 12131.885000
New scale = 1.0825000000000002
==============================
Iteration 3
Current scale = 1.0825000000000002
Pressure = 2123.482810
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/8c9d57ed-c0b7-4d15-81a1-6e6de7008ad4/Cr2O4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8c9d57ed-c0b7-4d15-81a1-6e6de7008ad4/Cr2O4/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 1
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1514.74 K
Uncertainty = 7254.34 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7246.3682705924466
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.0825000000000002
==============================
Iteration 1
Current scale = 1.0825000000000002
Pressure = -10835.175040
Step reduced to 0.005
New scale = 1.0775000000000003
==============================
Iteration 2
Current scale = 1.0775000000000003
Pressure = -5519.535640
New scale = 1.0725000000000005
==============================
Iteration 3
Current scale = 1.0725000000000005
Pressure = -2505.685050
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8c9d57ed-c0b7-4d15-81a1-6e6de7008ad4/Cr2O4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8c9d57ed-c0b7-4d15-81a1-6e6de7008ad4/Cr2O4/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1539.20 K
Uncertainty = 7277.14 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1539.1992590000000 7273.7083903341409
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1625.0000000000000 K
1625, 1625, 1
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1000 ...
Using closest available scale or default: 1.0625000000000002
==============================
Iteration 1
Current scale = 1.0625000000000002

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 0
MT_LMP = 1560.26
STD_LMP = 7000.555106837195
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 = 1560.26
STD_LMP = 7000.555106837195
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 ===
Pressure = 2714.871340
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8c9d57ed-c0b7-4d15-81a1-6e6de7008ad4/Cr2O4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8c9d57ed-c0b7-4d15-81a1-6e6de7008ad4/Cr2O4/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 3
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1625 |        0 |        1 |        1
    1750 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1538.83 K
Uncertainty = 7306.55 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1538.8273520000000 7295.9885248601422
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 0 1 1
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
1500, 1500, 4
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.0625000000000002
==============================
Iteration 1
Current scale = 1.0625000000000002
Pressure = -2250.725358
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.0625000000000002
==============================
Iteration 1
Current scale = 1.0625000000000002
Pressure = -4677.456200
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 1.0625000000000002
==============================
Iteration 1
Current scale = 1.0625000000000002
Pressure = -3031.979362
Converged!
Now running full trajectory...
Completed!
==============================
1625, 1625, 4
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1100 ...
Using scale from current temperature folder: 1.0625000000000002
==============================
Iteration 1
Current scale = 1.0625000000000002
Pressure = 4525.089620
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1200 ...
Using scale from current temperature folder: 1.0625000000000002
==============================
Iteration 1
Current scale = 1.0625000000000002
Pressure = 685.583650
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1300 ...
Using scale from current temperature folder: 1.0625000000000002
==============================
Iteration 1
Current scale = 1.0625000000000002
Pressure = 4065.652900
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8c9d57ed-c0b7-4d15-81a1-6e6de7008ad4/Cr2O4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8c9d57ed-c0b7-4d15-81a1-6e6de7008ad4/Cr2O4/Dir_lammps/summary.oummary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 6
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        3 |        1 |        4
    1625 |        1 |        3 |        4
    1750 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1560.26 K
Uncertainty = 6973.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1560.2600000000000 7000.5551068371951
500 1 0 1
1000 1 0 1
1500 3 1 4
1625 1 3 4
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 1 MD duplicate(s) at 1250.0000000000000 K
1250, 1250, 1
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.0425000000000002
==============================
Iteration 1
Current scale = 1.042500000Pressure = 11497.698970
New scale = 1.0525000000000002
==============================
Iteration 2
Current scale = 1.0525000000000002
Pressure = 285.387160
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0725000000000005
==============================
Iteration 1
Current scale = 1.0725000000000005
Pressure = -5318.026910
Step reduced to 0.005
New scale = 1.0675000000000006
==============================
Iteration 2
Current scale = 1.0675000000000006
Pressure = -1717.586570
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0675000000000006
==============================
Iteration 1
Current scale = 1.0675000000000006
Pressure = 3246.220670
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0675000000000006
==============================
Iteration 1
Current scale = 1.0675000000000006

Error

Job lease expired while running. Marked failed and abandoned.
Submitted POSCAR 
Cr2 O4
1.0
   2.9138885399999999    0.0000000000000000    0.0000000000000000
   0.0000000000000000    4.4091917699999996   -0.0000385200000000
   0.0000000000000000   -0.0000385200000000    4.4091917699999996
Cr O
2 4
direct
   0.5000010000000000    0.5000010000000000    0.5000010000000000 Cr
  -0.0000000000000000    0.0000000000000000    0.0000000000000000 Cr
  -0.0000000000000000    0.6972575100000000    0.6972575100000000 O
   0.5000010000000000    0.8027748800000000    0.1972241200000000 O
   0.0000000000000000    0.3027434900000000    0.3027434900000000 O
   0.5000010000000000    0.1972241200000000    0.8027748800000000 O

Returned Output Files

No output files have been received yet.