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Job ebfbd62e-9c1a-485b-9ae1-5aede02ded8c

Job Information

Name
CeO2
MLP
Allegro-OAM-L
Space group
Fm-3m (225)
Materials Project
mp-aaaabdws
Status
Completed
Worker
dt-login03.delta.ncsa.illinois.edu-4128214
Created
20260731 11:46:23
Updated
20260813 15:46:52

Melting Temperature

uMLIP: 2598 +/- 109 K
PBE Correction: 2308 K
The fit figure below shows the trajectory counts at each temperature and the MPFit result.

Melting Temperature Fit

Download MPFit Figure
MPFit
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 = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
  -4.4641540000000006        6.3132679999999999       -7.7321419999999996     
  -8.9283099999999997       -6.3132679999999999       -2.0000000002795559E-006
  -4.4641540000000006        6.3132679999999999        7.7321419999999996     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.935    10.935    10.935    90.000    90.000    90.000
In UNIT-cell, number of atoms:    1    2 total:     3
Inverse Matrix is:
  -3.7334419616116304E-002  -7.4668858546119654E-002  -3.7334438930003343E-002
   5.2798867612310431E-002  -5.2798848956530010E-002   5.2798853955331806E-002
  -6.4665134189206552E-002   0.0000000000000000        6.4665134189206552E-002
In SUPER-cell, number of atoms:   32   64 total:   96
POSCAR_STRCT atoms = 96
Accepted radius = 11 with 96 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/ebfbd62e-9c1a-485b-9ae1-5aede02ded8c/CeO2/Dir_lammps
['Ce', 'O']
elements: ['Ce', 'O']
counts: [32, 64]
solid atom IDs: 1:96
liquid atom IDs: 97:192
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 = -805.073504
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 46955.973200
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -1648.126502
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 41132.340800
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 8833.066737
New scale = 1.03
==============================
Iteration 3
Current scale = 1.03
Pressure = -18254.644970
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 4
Current scale = 1.0250000000000001
Pressure = -5896.900270
New scale = 1.0200000000000002
==============================
Iteration 5
Current scale = 1.0200000000000002
Pressure = 9680.375709
Step reduced to 0.0025
New scale = 1.0225000000000002
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = 48066.397260
New scale = 1.0325000000000002
==============================
Iteration 2
Current scale = 1.0325000000000002
Pressure = 29719.739800
New scale = 1.0425000000000002
==============================
Iteration 3
Current scale = 1.0425000000000002
Pressure = 3989.860071
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/ebfbd62e-9c1a-485b-9ae1-5aede02ded8c/CeO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ebfbd62e-9c1a-485b-9ae1-5aede02ded8c/CeO2/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 0
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2044.93 K
Uncertainty = 6626.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6639.2894395166059
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2800.0 K
2800, 2800, 1
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1000 ...
Using closest available scale or default: 1.0425000000000002
==============================
Iteration 1
Current scale = 1.0425000000000002
Pressure = 51996.430900
New scale = 1.0525000000000002
==============================
Iteration 2
Current scale = 1.0525000000000002
Pressure = 25384.671700
New scale = 1.0625000000000002
==============================
Iteration 3
Current scale = 1.0625000000000002
Pressure = 15574.979500
New scale = 1.0725000000000002
==============================
Iteration 4
Current scale = 1.0725000000000002
Pressure = 5018.193660
New scale = 1.0825000000000002
==============================
Iteration 5
Current scale = 1.0825000000000002
Pressure = -550.668450
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/ebfbd62e-9c1a-485b-9ae1-5aede02ded8c/CeO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ebfbd62e-9c1a-485b-9ae1-5aede02ded8c/CeO2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 1
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2050.41 K
Uncertainty = 10795.44 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10804.425826663113
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.0425000000000002
==============================
Iteration 1
Current scale = 1.0425000000000002
Pressure = 28985.009600
New scale = 1.0525000000000002
==============================
Iteration 2
Current scale = 1.0525000000000002
Pressure = 27857.232500
New scale = 1.0625000000000002
==============================
Iteration 3
Current scale = 1.0625000000000002
Pressure = 413.054830
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/ebfbd62e-9c1a-485b-9ae1-5aede02ded8c/CeO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ebfbd62e-9c1a-485b-9ae1-5aede02ded8c/CeO2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 1
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2400 |        1 |        0 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2452.14 K
Uncertainty = 10450.75 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10417.017477450856
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0625000000000002
==============================
Iteration 1
Current scale = 1.0625000000000002
Pressure = -7758.261850
Step reduced to 0.005
New scale = 1.0575000000000003
==============================
Iteration 2
Current scale = 1.0575000000000003
Pressure = 5563.408690
Step reduced to 0.0025
New scale = 1.0600000000000003
==============================
Iteration 3
Current scale = 1.0600000000000003
Pressure = -1401.025834
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = 4549.259290
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = 3569.440060
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0825000000000002
==============================
Iteration 1
Current scale = 1.0825000000000002
Pressure = -5189.575070
Step reduced to 0.005
New scale = 1.0775000000000003
==============================
Iteration 2
Current scale = 1.0775000000000003
Pressure = 1174.113870
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0775000000000003
==============================
Iteration 1
Current scale = 1.0775000000000003
Pressure = 10797.802380
New scale = 1.0875000000000004
==============================
Iteration 2
Current scale = 1.0875000000000004
Pressure = -2622.190700
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0875000000000004
==============================
Iteration 1
Current scale = 1.0875000000000004
Pressure = -4606.283120
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/ebfbd62e-9c1a-485b-9ae1-5aede02ded8c/CeO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ebfbd62e-9c1a-485b-9ae1-5aede02ded8c/CeO2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 4
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2400 |        4 |        0 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2598.59 K
Uncertainty = 109.02 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2598.4530806570469 108.87354774376823
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 0 4 4
 current fit
           1   2598.4530806570469        108.87354774376823     
 possibilities:
 current fit
           0   2598.4530806570469        108.87354774376823     
 possibilities:
MP accuracy achieved. Stopping code...
summary.out
======================================================================================================================================================
folder  poteng [eV/atom]  kineng [eV/atom]  temp [K]     volume [Ang^3/atom]  press [bar]   energy_slope  energy_dir  diffusion [cm^2/s]  spg
------  ----------------  ----------------  -----------  -------------------  ------------  ------------  ----------  ------------------  ---
1000/1  -8.599350         0.128281          997.620785   14.234062            -325.178733   0.00000076    up          4.700e-09              
1500/1  -8.517870         0.190109          1478.445130  14.562984            7226.746896   -0.00000120   down        5.400e-08              
2000/1  -8.421153         0.256254          1992.848455  15.038487            8638.010702   -0.00000915   down        6.740e-08              
2400/1  -8.289073         0.312909          2433.444090  15.918594            -4222.695241  -0.00001445   down        1.750e-08              
2400/2  -8.280839         0.312980          2433.997255  16.035665            -4416.365257  -0.00001038   down        3.810e-08              
2400/3  -8.172729         0.307258          2389.493620  16.804394            -5761.254718  0.00000093    up          2.020e-06              
2400/4  -8.283277         0.303692          2361.767670  15.785876            -209.373093   -0.00000812   down        3.800e-07              
2800/1  -7.981698         0.361076          2808.033360  18.988363            6284.954977   0.00000777    up          6.010e-05              
2800/2  -8.013747         0.362954          2822.635110  18.512687            13619.026745  0.00000489    up          6.230e-05              
2800/3  -7.980731         0.358751          2789.948835  19.029698            11661.263285  0.00000617    up          3.560e-05              
2800/4  -7.977914         0.361151          2808.616460  19.028747            4270.596105   0.00001025    up          6.670e-05              
500/1   -8.672973         0.063359          492.735093   13.853621            1635.082210   0.00000002    up          3.250e-09              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/ebfbd62e-9c1a-485b-9ae1-5aede02ded8c/CeO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ebfbd62e-9c1a-485b-9ae1-5aede02ded8c/CeO2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 4
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2400 |        4 |        0 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2598.42 K
Uncertainty = 108.41 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/ebfbd62e-9c1a-485b-9ae1-5aede02ded8c/CeO2/Dir_lammps/cost_table.out
Collected 41 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 41
Total wall time                 = 7:57:05
Total seconds                  = 28625
Total GPU hours                = 7.95
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2598.4155158631934
STD_LMP = 108.41106595694002
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -8.25617096
  PBE_energy_eV_per_atom = -8.28678019
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -7.98343919
  PBE_energy_eV_per_atom = -8.03514786
DH_LMP_raw_PBE = 0.27273177 eV/atom
DH_LMP_PBE = 0.18867733 eV/atom
DH_PBE = 0.16757789 eV/atom
Cp_solid_PBE = 2.10136096e-04 eV/atom/K
Cp_liquid_PBE = 2.10136096e-04 eV/atom/K
Cp_avg_PBE = 2.10136096e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.25163233 eV/atom
MT_PBE = 2307.83942513 K
Submitted POSCAR 
Ce1 O2
1.0
   3.3481160000000001    0.0000000000000000    1.9330360000000000
   1.1160390000000000    3.1566339999999999    1.9330360000000000
   0.0000000000000000    0.0000000000000000    3.8660709999999998
Ce O
1 2
direct
   0.0000000000000000    0.0000000000000000    0.0000000000000000 Ce
   0.7500000000000000    0.7500000000000000    0.7500000000000000 O
   0.2500000000000000    0.2500000000000000    0.2500000000000000 O

Returned Output Files

No output files have been received yet.