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Job 072be738-fbcc-4d3d-ad65-b9bd5c3ac3d1

Job Information

Name
Al2O3
MLP
mace-mpa-0-medium
Space group
R-3c (167)
Materials Project
mp-aaaaabrz
Status
Completed
Worker
dt-login01.delta.ncsa.illinois.edu-1873505
Created
20260803 13:28:19
Updated
20260813 15:38:52

Melting Temperature

uMLIP: 2197 +/- 108 K
PBE Correction: 2501 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:
  -7.3447990000000001       -7.9330369999999997        1.5117130000000003     
   5.4240290000000000       -7.9330309999999997       -5.1779539999999997     
   6.9695330000000002       -3.9656660000000001        8.1260240000000010     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.916    10.916    11.416    77.400    93.425    82.639
In UNIT-cell, number of atoms:    4    6 total:    10
Inverse Matrix is:
  -6.4819658021797136E-002   4.4588642746897521E-002   4.0470796142489114E-002
  -6.1132992691870447E-002  -5.3549859686206215E-002  -2.2749523060776666E-002
   2.5760410630737821E-002  -6.4376240448228012E-002   7.7248164739645298E-002
In SUPER-cell, number of atoms:   60   90 total:  150
POSCAR_STRCT atoms = 150
Accepted radius = 11 with 150 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/072be738-fbcc-4d3d-ad65-b9bd5c3ac3d1/Al4O6/Dir_lammps
['Al', 'O']
elements: ['Al', 'O']
counts: [60, 90]
solid atom IDs: 1:150
liquid atom IDs: 151:300
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 = 2648.244258
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 = 36841.225400
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -21281.441700
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 4645.300699
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 47918.439600
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -5050.031383
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = 21374.968300
Step reduced to 0.0025
New scale = 1.0125000000000002
==============================
Iteration 4
Current scale = 1.0125000000000002
Pressure = 7764.011070
New scale = 1.0150000000000001
==============================
Iteration 5
Current scale = 1.0150000000000001
Pressure = -4845.879639
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 110597.911700
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 75388.704300
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = 36150.600900
New scale = 1.0450000000000002
==============================
Iteration 4
Current scale = 1.0450000000000002
Pressure = 7685.261353
New scale = 1.0550000000000002
==============================
Iteration 5
Current scale = 1.0550000000000002
Pressure = -618.557827
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/072be738-fbcc-4d3d-ad65-b9bd5c3ac3d1/Al4O6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/072be738-fbcc-4d3d-ad65-b9bd5c3ac3d1/Al4O6/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 = 6617.03 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6610.6732991606186
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: 1.0550000000000002
==============================
Iteration 1
Current scale = 1.0550000000000002
Pressure = 44210.167100
New scale = 1.0650000000000002
==============================
Iteration 2
Current scale = 1.0650000000000002
Pressure = 50602.126800
New scale = 1.0750000000000002
==============================
Iteration 3
Current scale = 1.0750000000000002
Pressure = 20186.774940
New scale = 1.0850000000000002
==============================
Iteration 4
Current scale = 1.0850000000000002
Pressure = 18353.166800
New scale = 1.0950000000000002
==============================
Iteration 5
Current scale = 1.0950000000000002
Pressure = 4921.948800
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/072be738-fbcc-4d3d-ad65-b9bd5c3ac3d1/Al4O6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/072be738-fbcc-4d3d-ad65-b9bd5c3ac3d1/Al4O6/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 = 10787.68 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10799.835267134218
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: 1.0550000000000002
==============================
Iteration 1
Current scale = 1.0550000000000002
Pressure = 29126.498800
New scale = 1.0650000000000002
==============================
Iteration 2
Current scale = 1.0650000000000002
Pressure = 24875.924300
New scale = 1.0750000000000002
==============================
Iteration 3
Current scale = 1.0750000000000002
Pressure = 3912.063120
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/072be738-fbcc-4d3d-ad65-b9bd5c3ac3d1/Al4O6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/072be738-fbcc-4d3d-ad65-b9bd5c3ac3d1/Al4O6/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
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
    2400 |        0 |        1 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2049.89 K
Uncertainty = 10877.90 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10842.510012206300
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0550000000000002
==============================
Iteration 1
Current scale = 1.0550000000000002
Pressure = -4729.469910
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0550000000000002
==============================
Iteration 1
Current scale = 1.0550000000000002
Pressure = 14269.418400
New scale = 1.0650000000000002
==============================
Iteration 2
Current scale = 1.0650000000000002
Pressure = -17720.680743
Step reduced to 0.005
New scale = 1.0600000000000003
==============================
Iteration 3
Current scale = 1.0600000000000003
Pressure = -3269.459270
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = -4562.767569
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/072be738-fbcc-4d3d-ad65-b9bd5c3ac3d1/Al4O6/Dir_lammps
['Al', 'O']
elements: ['Al', 'O']
counts: [60, 90]
solid atom IDs: 1:150
liquid atom IDs: 151:300
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/072be738-fbcc-4d3d-ad65-b9bd5c3ac3d1/Al4O6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/072be738-fbcc-4d3d-ad65-b9bd5c3ac3d1/Al4O6/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 |        3 |        0 |        3
    2400 |        0 |        1 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2052.89 K
Uncertainty = 9724.36 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2052.8926386813996 9731.7007393471413
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 3 0 3
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = 6588.897510
New scale = 1.0700000000000003
==============================
Iteration 2
Current scale = 1.0700000000000003
Pressure = -12807.088270
Step reduced to 0.005
New scale = 1.0650000000000004
==============================
Iteration 3
Current scale = 1.0650000000000004
Pressure = -14463.480824
New scale = 1.0600000000000005
==============================
Iteration 4
Current scale = 1.0600000000000005
Pressure = 11253.617900
Step reduced to 0.0025
New scale = 1.0625000000000004
==============================
Iteration 5
Current scale = 1.0625000000000004
Pressure = 1974.717060
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0750000000000002
==============================
Iteration 1
Current scale = 1.0750000000000002
Pressure = -16426.602721
Step reduced to 0.005
New scale = 1.0700000000000003
==============================
Iteration 2
Current scale = 1.0700000000000003
Pressure = -2299.355470
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0700000000000003
==============================
Iteration 1
Current scale = 1.0700000000000003
Pressure = -1882.177140
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0700000000000003
==============================
Iteration 1
Current scale = 1.0700000000000003
Pressure = 12618.253800
New scale = 1.0800000000000003
==============================
Iteration 2
Current scale = 1.0800000000000003
Pressure = -1001.767020
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/072be738-fbcc-4d3d-ad65-b9bd5c3ac3d1/Al4O6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/072be738-fbcc-4d3d-ad65-b9bd5c3ac3d1/Al4O6/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        0 |        4 |        4
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2197.72 K
Uncertainty = 107.47 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2196.9885087651878 107.86295603526123
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 0 4 4
2800 0 1 1
 current fit
           1   2196.9885087651878        107.86295603526123     
 possibilities:
 current fit
           0   2196.9885087651878        107.86295603526123     
 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  -7.346652         0.129897          1008.287063  9.002483             1545.672440   -0.00000034   down        2.170e-08              
1500/1  -7.275930         0.195054          1514.053745  9.125033             8563.676755   -0.00000116   down        1.230e-08              
2000/1  -7.056148         0.258475          2006.336155  10.761398            -2995.492430  0.00000208    up          1.270e-06              
2000/2  -7.033646         0.254167          1972.900155  10.940277            12373.847747  0.00000364    up          2.570e-06              
2000/3  -7.058587         0.257857          2001.540540  10.930709            3565.489296   0.00000102    up          1.220e-07              
2000/4  -7.059091         0.256827          1993.542030  10.706846            13168.923628  -0.00000084   down        1.520e-07              
2400/1  -6.939458         0.306597          2379.868620  12.133264            7611.790770   0.00000026    up          1.470e-05              
2400/2  -6.946891         0.310060          2406.747665  11.727982            24139.094841  0.00000220    up          1.700e-05              
2400/3  -6.947760         0.308846          2397.329250  11.677298            23860.609145  0.00000071    up          9.640e-06              
2400/4  -6.951492         0.312320          2424.297290  12.201877            8358.174268   0.00000055    up          2.090e-05              
2800/1  -6.851830         0.363832          2824.138915  12.701667            11477.414910  -0.00000094   down        3.850e-05              
500/1   -7.412918         0.063252          490.977754   8.874151             -889.476521   0.00000012    up          7.190e-09              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/072be738-fbcc-4d3d-ad65-b9bd5c3ac3d1/Al4O6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/072be738-fbcc-4d3d-ad65-b9bd5c3ac3d1/Al4O6/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        0 |        4 |        4
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2197.97 K
Uncertainty = 107.71 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/072be738-fbcc-4d3d-ad65-b9bd5c3ac3d1/Al4O6/Dir_lammps/cost_table.out
Collected 48 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 48
Total wall time                 = 50:18:08
Total seconds                  = 181088
Total GPU hours                = 50.30
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2197.969826623806
STD_LMP = 107.70945184940459
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -7.05178592
  PBE_energy_eV_per_atom = -7.06236220
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -6.93788667
  PBE_energy_eV_per_atom = -6.94430280
DH_LMP_raw_PBE = 0.11389925 eV/atom
DH_LMP_PBE = 0.03022374 eV/atom
DH_PBE = 0.03438389 eV/atom
Cp_solid_PBE = 2.27645050e-04 eV/atom/K
Cp_liquid_PBE = 1.90732500e-04 eV/atom/K
Cp_avg_PBE = 2.09188775e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.11805940 eV/atom
MT_PBE = 2500.50931609 K
Submitted POSCAR 
Al4 O6
1.0
   4.2567729999999999    0.0003410000000000    2.9480670000000000
   1.5445100000000000    3.9666869999999999    2.9480659999999999
   0.0004970000000000    0.0003390000000000    5.1779560000000000
Al O
4 6
direct
   0.6479040000000000    0.6479030000000000    0.6479030000000000 Al
   0.8520970000000000    0.8520970000000000    0.8520970000000000 Al
   0.1479040000000000    0.1479030000000000    0.1479030000000000 Al
   0.3520970000000000    0.3520960000000000    0.3520960000000000 Al
   0.4438550000000000    0.0561450000000000    0.7500010000000000 O
   0.9438550000000000    0.2500010000000000    0.5561450000000000 O
   0.0561440000000000    0.7500000000000000    0.4438550000000000 O
   0.7500010000000000    0.4438560000000000    0.0561440000000000 O
   0.2500000000000000    0.5561440000000000    0.9438550000000000 O
   0.5561440000000000    0.9438560000000000    0.2499990000000000 O

Returned Output Files

No output files have been received yet.