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Job ffbc020e-e8db-47ce-9af9-78d920014714

Job Information

Name
CaO
MLP
Allegro-OAM-L
Space group
Fm-3m (225)
Materials Project
mp-aaaaadwf
Status
Completed
Worker
dt-login02.delta.ncsa.illinois.edu-2805106
Created
20260731 11:45:31
Updated
20261015 15:12:21

Melting Temperature

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

Melting Temperature Fit

Download MPFit Figure
MPFit

Melting Thermodynamics

Method / sample set ΔH ΔS estimate
uMLIP (PBE sample set)
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)
PBE
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)
uMLIP (R2SCAN sample set)
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)
R2SCAN
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)

ΔH is the liquid-minus-solid value reported by the existing correction workflow. Each uMLIP row uses the sample set matched to that DFT method. Uncertainties are standard errors; — means unavailable.

ΔS is estimated as ΔHuMLIP/Tm,uMLIP. Its propagated uncertainty assumes these two quantities are independent. The current PBE/R2SCAN correction inherits this entropy estimate; it is not an independently calculated DFT entropy.

Reported heat-capacity estimates

Sample set Cp,solid Cp,liquid
uMLIP (PBE sample set)
— J/(mol of atoms K)
— eV/(atom K)
— J/(mol of atoms K)
— eV/(atom K)
uMLIP (R2SCAN sample set)
— J/(mol of atoms K)
— eV/(atom K)
— J/(mol of atoms K)
— eV/(atom K)

Values reported in SLUSCHI.out by the correction workflow. These are uMLIP potential-energy–temperature slopes for the PBE/R2SCAN sample sets, not full thermodynamic heat capacities or independent DFT heat capacities. The workflow may substitute the other phase's slope when one is unavailable. Uncertainties are not reported; — means unavailable.

uMLIP volumes at melting

Vsolid [ų/atom] Vliquid [ų/atom] ΔV [ų/atom]
— — —
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:
   6.8687330800000002        2.7753876100000001       -8.4978502599999999     
   7.8499806700000008       -2.7753876100000001        6.7982802299999996     
 -0.98124756999999985       -11.101550440000000       -5.0987101800000003     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.274    10.749    12.256    95.032    87.604    95.471
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
   6.0890267440713533E-002   7.3709270902046709E-002  -3.2047508653332939E-003
   2.2661008480722791E-002  -2.9459310806008242E-002  -7.7047428306992641E-002
  -6.1058727529569465E-002   4.9957140706011371E-002  -2.7753967058895213E-002
In SUPER-cell, number of atoms:   53   53 total:  106
POSCAR_STRCT atoms = 106
Accepted radius = 11 with 106 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/ffbc020e-e8db-47ce-9af9-78d920014714/CaO/Dir_lammps
['Ca', 'O']
elements: ['Ca', 'O']
counts: [53, 53]
solid atom IDs: 1:106
liquid atom IDs: 107:212
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 = 13528.913300
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -11679.875700
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 298.452310
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 19122.492400
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -5912.491795
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = 5817.943720
Step reduced to 0.0025
New scale = 1.0125000000000002
==============================
Iteration 4
Current scale = 1.0125000000000002
Pressure = -237.409773
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0125000000000002
==============================
Iteration 1
Current scale = 1.0125000000000002
Pressure = 26424.846000
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = 4240.748146
Converged!
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 = 49162.149800
New scale = 1.0325000000000002
==============================
Iteration 2
Current scale = 1.0325000000000002
Pressure = 38027.996700
New scale = 1.0425000000000002
==============================
Iteration 3
Current scale = 1.0425000000000002
Pressure = 25300.584110
New scale = 1.0525000000000002
==============================
Iteration 4
Current scale = 1.0525000000000002
Pressure = 2388.625680
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/ffbc020e-e8db-47ce-9af9-78d920014714/CaO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ffbc020e-e8db-47ce-9af9-78d920014714/CaO/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 = 6615.61 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6634.0371236285164
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: 1.0525000000000002
==============================
Iteration 1
Current scale = 1.0525000000000002
Pressure = 33164.200740
New scale = 1.0625000000000002
==============================
Iteration 2
Current scale = 1.0625000000000002
Pressure = 30720.746800
New scale = 1.0725000000000002
==============================
Iteration 3
Current scale = 1.0725000000000002
Pressure = 19733.228800
New scale = 1.0825000000000002
==============================
Iteration 4
Current scale = 1.0825000000000002
Pressure = 6278.350470
New scale = 1.0925000000000002
==============================
Iteration 5
Current scale = 1.0925000000000002
Pressure = 2924.654750
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/ffbc020e-e8db-47ce-9af9-78d920014714/CaO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ffbc020e-e8db-47ce-9af9-78d920014714/CaO/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 = 10814.25 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10818.283127882196
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: 1.0525000000000002
==============================
Iteration 1
Current scale = 1.0525000000000002
Pressure = 29398.729330
New scale = 1.0625000000000002
==============================
Iteration 2
Current scale = 1.0625000000000002
Pressure = 5413.996180
New scale = 1.0725000000000002
==============================
Iteration 3
Current scale = 1.0725000000000002
Pressure = 296.837268
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/ffbc020e-e8db-47ce-9af9-78d920014714/CaO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ffbc020e-e8db-47ce-9af9-78d920014714/CaO/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 = 10446.25 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10432.086390597682
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: 1.0725000000000002
==============================
Iteration 1
Current scale = 1.0725000000000002
Pressure = 1112.897646
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0725000000000002
==============================
Iteration 1
Current scale = 1.0725000000000002
Pressure = -2558.548543
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0725000000000002
==============================
Iteration 1
Current scale = 1.0725000000000002
Pressure = 7275.982690
New scale = 1.0825000000000002
==============================
Iteration 2
Current scale = 1.0825000000000002
Pressure = -10250.953510
Step reduced to 0.005
New scale = 1.0775000000000003
==============================
Iteration 3
Current scale = 1.0775000000000003
Pressure = 1269.902432
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: 1.0925000000000002
==============================
Iteration 1
Current scale = 1.0925000000000002
Pressure = -3250.732211
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0925000000000002
==============================
Iteration 1
Current scale = 1.0925000000000002
Pressure = 7501.524510
New scale = 1.1025000000000003
==============================
Iteration 2
Current scale = 1.1025000000000003
Pressure = -5861.879357
Step reduced to 0.005
New scale = 1.0975000000000004
==============================
Iteration 3
Current scale = 1.0975000000000004
Pressure = -8874.382562
New scale = 1.0925000000000005
==============================
Iteration 4
Current scale = 1.0925000000000005
Pressure = 2428.430340
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0925000000000005
==============================
Iteration 1
Current scale = 1.0925000000000005
Pressure = 6989.650740
New scale = 1.1025000000000005
==============================
Iteration 2
Current scale = 1.1025000000000005
Pressure = -11342.571750
Step reduced to 0.005
New scale = 1.0975000000000006
==============================
Iteration 3
Current scale = 1.0975000000000006
Pressure = -2703.742325
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/ffbc020e-e8db-47ce-9af9-78d920014714/CaO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ffbc020e-e8db-47ce-9af9-78d920014714/CaO/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          = 2597.91 K
Uncertainty = 108.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2598.1177840183400 108.89526572881472
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   2598.1177840183400        108.89526572881472     
 possibilities:
 current fit
           0   2598.1177840183400        108.89526572881472     
 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  -6.304797         0.128674          1000.180762  14.879881            -1138.680421   -0.00000007   down        1.910e-08              
1500/1  -6.226956         0.190971          1484.416095  15.302979            275.985781     0.00000006    up          2.840e-07              
2000/1  -6.155245         0.261811          2035.055875  15.635322            6268.775536    -0.00001050   down        4.790e-08              
2400/1  -6.062937         0.309420          2405.118495  16.389887            -1404.494650   -0.00001382   down        2.190e-08              
2400/2  -6.059064         0.314574          2445.183445  16.514260            -7925.262040   -0.00001464   down        1.680e-07              
2400/3  -6.049030         0.308446          2397.552100  16.583076            -6926.545410   -0.00001328   down        1.320e-07              
2400/4  -6.002984         0.312714          2430.729200  17.026993            -11412.010100  -0.00001462   down        1.080e-06              
2800/1  -5.669533         0.356577          2771.675650  19.755983            15328.618420   0.00001283    up          8.890e-05              
2800/2  -5.659598         0.361552          2810.346180  19.875404            11657.235735   0.00000850    up          1.020e-04              
2800/3  -5.840194         0.366329          2847.476765  18.744085            -22512.050005  -0.00001218   down        5.350e-06              
2800/4  -5.667518         0.360146          2799.412665  20.096141            12365.102210   0.00000314    up          1.240e-04              
500/1   -6.374534         0.063262          491.733343   14.507755            -671.337779    -0.00000006   down        6.280e-09              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/ffbc020e-e8db-47ce-9af9-78d920014714/CaO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ffbc020e-e8db-47ce-9af9-78d920014714/CaO/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          = 2598.56 K
Uncertainty = 109.22 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/ffbc020e-e8db-47ce-9af9-78d920014714/CaO/Dir_lammps/cost_table.out
Collected 46 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 46
Total wall time                 = 8:27:42
Total seconds                  = 30462
Total GPU hours                = 8.46
====================================
Submitted POSCAR 
Ca1 O1
1.0
   2.9437427500000002    0.0000000000000000    1.6995700600000001
   0.9812475800000000    2.7753876100000001    1.6995700600000001
   0.0000000000000000   -0.0000000000000000    3.3991401099999998
Ca O
1 1
direct
  -0.0000000000000000   -0.0000000000000000    0.0000000000000000 Ca
   0.5000000000000000    0.5000000000000000    0.5000000000000000 O

Returned Output Files

No output files have been received yet.