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Job 3d24a8cc-1cc7-4921-8024-704ab681ccae

Job Information

Name
MgO
MLP
Allegro-OAM-L
Space group
Fm-3m (225)
Materials Project
mp-1265
Status
Completed
Worker
dt-login02.delta.ncsa.illinois.edu-3476183
Created
20260522 08:57:58
Updated
20260622 14:33:09

Melting Temperature

uMLIP: 3798 +/- 106 K
PBE Correction: 3523 K
Expt Correction: 3238 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:
  -5.1365851399999993       -7.2642264000000001        5.9312104000000003     
  -2.5682911000000002        7.2642264000000001        7.4140189700000008     
  -9.4170705600000009        2.4214088000000000       -4.4484137700000002     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.693    10.693    10.693    85.588    87.796    87.796
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
  -4.1296182136481799E-002  -1.4748655139693921E-002  -7.9642580990363629E-002
  -6.6744690891778147E-002   6.4658895009979220E-002   1.8771965410296007E-002
   5.1090768734678479E-002   6.6417999486375140E-002  -4.5981692255089981E-002
In SUPER-cell, number of atoms:   66   66 total:  132
POSCAR_STRCT atoms = 132
Accepted radius = 11 with 132 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/3d24a8cc-1cc7-4921-8024-704ab681ccae/MgO/Dir_lammps
['Mg', 'O']
elements: ['Mg', 'O']
counts: [66, 66]
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 = 37281.296800
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -4780.473350
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 26667.012000
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = -11584.367240
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 3
Current scale = 1.0150000000000001
Pressure = 7929.882710
Step reduced to 0.0025
New scale = 1.0175
==============================
Iteration 4
Current scale = 1.0175
Pressure = -2442.490700
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0175
==============================
Iteration 1
Current scale = 1.0175
Pressure = 32612.894100
New scale = 1.0275
==============================
Iteration 2
Current scale = 1.0275
Pressure = -3047.200527
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = 22632.592600
New scale = 1.0375
==============================
Iteration 2
Current scale = 1.0375
Pressure = -9981.487020
Step reduced to 0.005
New scale = 1.0325000000000002
==============================
Iteration 3
Current scale = 1.0325000000000002
Pressure = 5551.813890
Step reduced to 0.0025
New scale = 1.0350000000000001
==============================
Iteration 4
Current scale = 1.0350000000000001
Pressure = -2531.062470
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/3d24a8cc-1cc7-4921-8024-704ab681ccae/MgO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/3d24a8cc-1cc7-4921-8024-704ab681ccae/MgO/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 = 6614.42 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6606.4205532502219
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: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 38171.785700
New scale = 1.0450000000000002
==============================
Iteration 2
Current scale = 1.0450000000000002
Pressure = 5916.566673
New scale = 1.0550000000000002
==============================
Iteration 3
Current scale = 1.0550000000000002
Pressure = -18761.990270
Step reduced to 0.005
New scale = 1.0500000000000003
==============================
Iteration 4
Current scale = 1.0500000000000003
Pressure = -5845.524532
New scale = 1.0450000000000004
==============================
Iteration 5
Current scale = 1.0450000000000004
Pressure = 7322.009004
Step reduced to 0.0025
New scale = 1.0475000000000003
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/3d24a8cc-1cc7-4921-8024-704ab681ccae/MgO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/3d24a8cc-1cc7-4921-8024-704ab681ccae/MgO/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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
    2800 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2859.99 K
Uncertainty = 9737.18 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9745.2728609176520
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = 50087.710100
New scale = 1.0575000000000003
==============================
Iteration 2
Current scale = 1.0575000000000003
Pressure = 31503.943650
New scale = 1.0675000000000003
==============================
Iteration 3
Current scale = 1.0675000000000003
Pressure = 6047.200557
New scale = 1.0775000000000003
==============================
Iteration 4
Current scale = 1.0775000000000003
Pressure = 661.124020
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/3d24a8cc-1cc7-4921-8024-704ab681ccae/MgO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/3d24a8cc-1cc7-4921-8024-704ab681ccae/MgO/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
    2800 |        1 |        0 |        1
    3600 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3687.32 K
Uncertainty = 12785.49 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12760.796742201175
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4400.0 K
4400, 4400, 1
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1000 ...
Using closest available scale or default: 1.0775000000000003
==============================
Iteration 1
Current scale = 1.0775000000000003
Pressure = 102426.769500
New scale = 1.0875000000000004
==============================
Iteration 2
Current scale = 1.0875000000000004
Pressure = 75734.493900
New scale = 1.0975000000000004
==============================
Iteration 3
Current scale = 1.0975000000000004
Pressure = 56071.069900
New scale = 1.1075000000000004
==============================
Iteration 4
Current scale = 1.1075000000000004
Pressure = 50286.217300
New scale = 1.1175000000000004
==============================
Iteration 5
Current scale = 1.1175000000000004
Pressure = 50665.140500
New scale = 1.1275000000000004
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/3d24a8cc-1cc7-4921-8024-704ab681ccae/MgO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/3d24a8cc-1cc7-4921-8024-704ab681ccae/MgO/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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 |        1 |        0 |        1
    3600 |        1 |        0 |        1
    4400 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3690.31 K
Uncertainty = 17775.12 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17743.711735032168
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4000.0000000000000 K
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.1275000000000004
==============================
Iteration 1
Current scale = 1.1275000000000004
Pressure = 10361.449620
New scale = 1.1375000000000004
==============================
Iteration 2
Current scale = 1.1375000000000004
Pressure = 4618.585100
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/3d24a8cc-1cc7-4921-8024-704ab681ccae/MgO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/3d24a8cc-1cc7-4921-8024-704ab681ccae/MgO/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 2
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 |        1 |        0 |        1
    3600 |        1 |        0 |        1
    4000 |        0 |        1 |        1
    4400 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3712.05 K
Uncertainty = 17716.41 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17702.695841057677
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 0 1 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0775000000000003
==============================
Iteration 1
Current scale = 1.0775000000000003
Pressure = -6752.975420
Step reduced to 0.005
New scale = 1.0725000000000005
==============================
Iteration 2
Current scale = 1.0725000000000005
Pressure = 12543.883630
Step reduced to 0.0025
New scale = 1.0750000000000004
==============================
Iteration 3
Current scale = 1.0750000000000004
Pressure = -7289.011300
Step reduced to 0.00125
New scale = 1.0737500000000004
==============================
Iteration 4
Current scale = 1.0737500000000004
Pressure = 9247.736360
Step reduced to 0.000625
New scale = 1.0743750000000005
==============================
Iteration 5
Current scale = 1.0743750000000005
Pressure = 9213.535020
New scale = 1.0750000000000006
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0750000000000006
==============================
Iteration 1
Current scale = 1.0750000000000006
Pressure = 26799.233700
New scale = 1.0850000000000006
==============================
Iteration 2
Current scale = 1.0850000000000006
Pressure = -8955.880730
Step reduced to 0.005
New scale = 1.0800000000000007
==============================
Iteration 3
Current scale = 1.0800000000000007
Pressure = 97.981129
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0800000000000007
==============================
Iteration 1
Current scale = 1.0800000000000007
Pressure = 2672.958411
Converged!
Now running full trajectory...
Completed!
==============================
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.1375000000000004
==============================
Iteration 1
Current scale = 1.1375000000000004
Pressure = 11029.010120
New scale = 1.1475000000000004
==============================
Iteration 2
Current scale = 1.1475000000000004
Pressure = -394.065500
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.1475000000000004
==============================
Iteration 1
Current scale = 1.1475000000000004
Pressure = -2918.084768
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.1475000000000004
==============================
Iteration 1
Current scale = 1.1475000000000004
Pressure = 4139.296350
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/3d24a8cc-1cc7-4921-8024-704ab681ccae/MgO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/3d24a8cc-1cc7-4921-8024-704ab681ccae/MgO/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 5
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 |        1 |        0 |        1
    3600 |        4 |        0 |        4
    4000 |        0 |        4 |        4
    4400 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3797.77 K
Uncertainty = 105.89 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3797.8988402395494 105.34081977657374
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 4 0 4
4000 0 4 4
4400 0 1 1
 current fit
           1   3797.8988402395494        105.34081977657374     
 possibilities:
 current fit
           0   3797.8988402395494        105.34081977657374     
 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  -5.841956         0.128363          996.837794   10.110200            -245.008552   0.00000029    up          4.020e-09              
1500/1  -5.766660         0.192140          1492.111395  10.377280            971.287243    -0.00000017   down        1.020e-08              
2000/1  -5.682673         0.256342          1990.688920  10.735687            -2385.474526  0.00000054    up          6.530e-08              
2800/1  -5.525054         0.354689          2754.425430  11.403289            2023.283056   0.00000582    up          8.780e-09              
3600/1  -5.307707         0.458675          3561.956170  12.394366            11332.055389  0.00001150    up          1.890e-06              
3600/2  -5.306417         0.460023          3572.425185  12.488060            5337.275900   0.00000935    up          5.290e-08              
3600/3  -5.309371         0.462761          3593.688315  12.430189            9461.119640   0.00000801    up          6.170e-07              
3600/4  -5.288972         0.467039          3626.912580  12.497222            15832.259725  0.00001096    up          2.300e-06              
4000/1  -4.959801         0.513726          3989.467220  15.285522            19286.901500  0.00000678    up          2.110e-04              
4000/2  -4.941952         0.515773          4005.364750  15.511128            15355.279723  0.00000761    up          2.980e-04              
4000/3  -4.945655         0.514568          3996.005985  15.523093            14812.234755  0.00000581    up          1.980e-04              
4000/4  -4.943253         0.523498          4065.359035  15.506909            14133.137220  0.00000642    up          2.280e-04              
4400/1  -4.873800         0.558949          4340.662280  15.308808            26327.502400  0.00001247    up          1.960e-04              
500/1   -5.912262         0.063892          496.173066   9.872712             -1514.757661  0.00000038    up          6.020e-09              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/3d24a8cc-1cc7-4921-8024-704ab681ccae/MgO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/3d24a8cc-1cc7-4921-8024-704ab681ccae/MgO/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 5
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 |        1 |        0 |        1
    3600 |        4 |        0 |        4
    4000 |        0 |        4 |        4
    4400 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3797.42 K
Uncertainty = 105.43 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/3d24a8cc-1cc7-4921-8024-704ab681ccae/MgO/Dir_lammps/cost_table.out
Collected 55 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns)  = 55
Total wall time                 = 18:17:36
Total seconds                  = 65856
Total GPU hours                = 18.29
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3797.4189452680175
STD_LMP = 105.42714784534267
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -5.27872083
  PBE_energy_eV_per_atom = -5.24529885
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -4.94548722
  PBE_energy_eV_per_atom = -4.93120852
DH_LMP_raw_PBE = 0.33323362 eV/atom
DH_LMP_PBE = 0.26525332 eV/atom
DH_PBE = 0.24611003 eV/atom
Cp_solid_PBE = 2.00054668e-04 eV/atom/K
Cp_liquid_PBE = 1.39846828e-04 eV/atom/K
Cp_avg_PBE = 1.69950748e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.31409033 eV/atom
MT_PBE = 3523.35989254 K
Submitted POSCAR 
Mg1 O1
1.0
   2.5682920600000001   -0.0000000000000000    1.4828045900000000
   0.8560976800000000    2.4214088000000000    1.4828045900000000
  -0.0000000100000000   -0.0000000000000000    2.9656071900000001
Mg O
1 1
direct
   0.0000000000000000    0.0000000000000000   -0.0000000000000000 Mg
   0.5000000000000000    0.5000000000000000    0.5000000000000000 O

Returned Output Files

No output files have been received yet.