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Job e5576c81-b56f-4ef3-b6b4-42c38b0b0037

Job Information

Name
MgO
MLP
mace-mpa-0-medium
Space group
Fm-3m (225)
Materials Project
mp-aaaaabwr
Status
Completed
Worker
dt-login01.delta.ncsa.illinois.edu-1873505
Created
20260803 13:28:17
Updated
20260813 15:46:41

Melting Temperature

uMLIP: 2998 +/- 107 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/e5576c81-b56f-4ef3-b6b4-42c38b0b0037/MgO/Dir_lammps
['Mg', 'O']
elements: ['Mg', 'O']
counts: [66, 66]
solid atom IDs: 1:132
liquid atom IDs: 133:264
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 = 36645.082300
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -3222.233651
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 = 26954.637600
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = -10735.102320
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 3
Current scale = 1.0150000000000001
Pressure = 6769.103910
Step reduced to 0.0025
New scale = 1.0175
==============================
Iteration 4
Current scale = 1.0175
Pressure = -2529.945433
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 = 33683.085700
New scale = 1.0275
==============================
Iteration 2
Current scale = 1.0275
Pressure = -352.070673
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 = 33403.010400
New scale = 1.0375
==============================
Iteration 2
Current scale = 1.0375
Pressure = 7362.753380
New scale = 1.0475
==============================
Iteration 3
Current scale = 1.0475
Pressure = -20021.489150
Step reduced to 0.005
New scale = 1.0425000000000002
==============================
Iteration 4
Current scale = 1.0425000000000002
Pressure = -8635.029992
New scale = 1.0375000000000003
==============================
Iteration 5
Current scale = 1.0375000000000003
Pressure = 7364.799260
Step reduced to 0.0025
New scale = 1.0400000000000003
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/e5576c81-b56f-4ef3-b6b4-42c38b0b0037/MgO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e5576c81-b56f-4ef3-b6b4-42c38b0b0037/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 = 6630.92 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6629.9687125063419
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: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 99142.326300
New scale = 1.0500000000000003
==============================
Iteration 2
Current scale = 1.0500000000000003
Pressure = 71522.481700
New scale = 1.0600000000000003
==============================
Iteration 3
Current scale = 1.0600000000000003
Pressure = 43707.809290
New scale = 1.0700000000000003
==============================
Iteration 4
Current scale = 1.0700000000000003
Pressure = 22020.033173
New scale = 1.0800000000000003
==============================
Iteration 5
Current scale = 1.0800000000000003
Pressure = 10293.389990
New scale = 1.0900000000000003
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/e5576c81-b56f-4ef3-b6b4-42c38b0b0037/MgO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e5576c81-b56f-4ef3-b6b4-42c38b0b0037/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 = 9752.26 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9720.7770943805463
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: 1.0900000000000003
==============================
Iteration 1
Current scale = 1.0900000000000003
Pressure = 46327.674900
New scale = 1.1000000000000003
==============================
Iteration 2
Current scale = 1.1000000000000003
Pressure = 49548.212600
New scale = 1.1100000000000003
==============================
Iteration 3
Current scale = 1.1100000000000003
Pressure = 28952.260500
New scale = 1.1200000000000003
==============================
Iteration 4
Current scale = 1.1200000000000003
Pressure = 28982.883700
New scale = 1.1300000000000003
==============================
Iteration 5
Current scale = 1.1300000000000003
Pressure = 20669.840600
New scale = 1.1400000000000003
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/e5576c81-b56f-4ef3-b6b4-42c38b0b0037/MgO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e5576c81-b56f-4ef3-b6b4-42c38b0b0037/MgO/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
    2800 |        1 |        0 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2891.45 K
Uncertainty = 14277.70 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14286.967752944409
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.1400000000000003
==============================
Iteration 1
Current scale = 1.1400000000000003
Pressure = -6008.348190
Step reduced to 0.005
New scale = 1.1350000000000005
==============================
Iteration 2
Current scale = 1.1350000000000005
Pressure = 297.315850
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/e5576c81-b56f-4ef3-b6b4-42c38b0b0037/MgO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e5576c81-b56f-4ef3-b6b4-42c38b0b0037/MgO/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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
    3200 |        0 |        1 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2889.21 K
Uncertainty = 14409.92 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14403.150916395702
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0900000000000003
==============================
Iteration 1
Current scale = 1.0900000000000003
Pressure = 10689.081200
New scale = 1.1000000000000003
==============================
Iteration 2
Current scale = 1.1000000000000003
Pressure = -226.339940
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.1000000000000003
==============================
Iteration 1
Current scale = 1.1000000000000003
Pressure = -2907.310430
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.1000000000000003
==============================
Iteration 1
Current scale = 1.1000000000000003
Pressure = 161.260252
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.1350000000000005
==============================
Iteration 1
Current scale = 1.1350000000000005
Pressure = -3654.272750
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.1350000000000005
==============================
Iteration 1
Current scale = 1.1350000000000005
Pressure = -1161.839970
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/e5576c81-b56f-4ef3-b6b4-42c38b0b0037/MgO/Dir_lammps
['Mg', 'O']
elements: ['Mg', 'O']
counts: [66, 66]
solid atom IDs: 1:132
liquid atom IDs: 133:264
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
500
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/e5576c81-b56f-4ef3-b6b4-42c38b0b0037/MgO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e5576c81-b56f-4ef3-b6b4-42c38b0b0037/MgO/Dir_lammps/summary.out
Collected 11 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 3
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 |        4 |        0 |        4
    3200 |        0 |        2 |        2
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2859.54 K
Uncertainty = 813.27 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.5386141572740 827.23105411475706
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 0 2 2
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.1350000000000005
==============================
Iteration 1
Current scale = 1.1350000000000005
Pressure = 4914.312200
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.1350000000000005
==============================
Iteration 1
Current scale = 1.1350000000000005
Pressure = -1294.797580
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Wrote /projects/bhin/hqj/sluschi_auto/e5576c81-b56f-4ef3-b6b4-42c38b0b0037/MgO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e5576c81-b56f-4ef3-b6b4-42c38b0b0037/MgO/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
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 |        4 |        0 |        4
    3200 |        0 |        4 |        4
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2997.64 K
Uncertainty = 106.57 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2997.6671711568056 106.88483935929983
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 0 4 4
3600 0 1 1
 current fit
           1   2997.6671711568056        106.88483935929983     
 possibilities:
 current fit
           0   2997.6671711568056        106.88483935929983     
 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  -5.846589         0.128917          1001.134673  10.118894            -692.903239    -0.00000017   down        4.510e-09              
1500/1  -5.770601         0.191796          1489.442200  10.395664            65.088569      0.00000037    up          6.350e-08              
2000/1  -5.694530         0.260421          2022.364565  10.698938            3005.545704    -0.00000167   down        3.940e-08              
2800/1  -5.473483         0.364259          2828.745175  11.917350            -21177.901765  -0.00001383   down        1.170e-06              
2800/2  -5.407790         0.364921          2833.886750  12.506731            -21215.123105  -0.00001093   down        2.660e-08              
2800/3  -5.456833         0.363057          2819.411715  12.146051            -28954.967900  -0.00001745   down        1.100e-07              
2800/4  -5.451299         0.367779          2856.080300  12.203089            -34859.925950  -0.00001768   down        4.860e-07              
3200/1  -5.095105         0.409545          3180.421745  14.911916            13235.400802   0.00000532    up          1.470e-04              
3200/2  -5.100972         0.408630          3173.319335  14.900602            11457.313575   0.00000549    up          1.330e-04              
3200/3  -5.099007         0.413398          3210.344975  14.967357            9214.117040    0.00000700    up          1.230e-04              
3200/4  -5.099823         0.415661          3227.920375  14.941702            10538.760417   0.00000448    up          1.440e-04              
3600/1  -5.025723         0.464098          3604.073185  15.257435            12470.145242   0.00000420    up          1.680e-04              
500/1   -5.915060         0.064662          502.150725   9.884635             -1885.064490   0.00000010    up          4.830e-09              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/e5576c81-b56f-4ef3-b6b4-42c38b0b0037/MgO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e5576c81-b56f-4ef3-b6b4-42c38b0b0037/MgO/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
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 |        4 |        0 |        4
    3200 |        0 |        4 |        4
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2997.62 K
Uncertainty = 106.46 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/e5576c81-b56f-4ef3-b6b4-42c38b0b0037/MgO/Dir_lammps/cost_table.out
Collected 45 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns)  = 45
Total wall time                 = 40:09:31
Total seconds                  = 144571
Total GPU hours                = 40.16
====================================
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.