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Job a8dcf3a1-c331-4f72-bca9-10a74dc3b0c0

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-537806
Created
20260706 09:24:14
Updated
20260813 15:44:46

Melting Temperature

uMLIP: 2598 +/- 109 K
PBE Correction: 2699 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/a8dcf3a1-c331-4f72-bca9-10a74dc3b0c0/Al4O6/Dir_lammps
['Al', 'O']
elements: ['Al', 'O']
counts: [60, 90]
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 = 1746.363475
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 = 31883.466500
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -28178.032400
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 834.162889
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 = 33686.081200
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -21882.446400
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = 5536.554300
Step reduced to 0.0025
New scale = 1.0125000000000002
==============================
Iteration 4
Current scale = 1.0125000000000002
Pressure = -8570.459080
Step reduced to 0.00125
New scale = 1.0112500000000002
==============================
Iteration 5
Current scale = 1.0112500000000002
Pressure = -1689.990691
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0112500000000002
==============================
Iteration 1
Current scale = 1.0112500000000002
Pressure = 28440.591200
New scale = 1.0212500000000002
==============================
Iteration 2
Current scale = 1.0212500000000002
Pressure = -21716.315200
Step reduced to 0.005
New scale = 1.0162500000000003
==============================
Iteration 3
Current scale = 1.0162500000000003
Pressure = 4637.585185
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/a8dcf3a1-c331-4f72-bca9-10a74dc3b0c0/Al4O6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a8dcf3a1-c331-4f72-bca9-10a74dc3b0c0/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 = 6607.22 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6624.9222206883196
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: 1.0162500000000003
==============================
Iteration 1
Current scale = 1.0162500000000003
Pressure = 90788.371900
New scale = 1.0262500000000003
==============================
Iteration 2
Current scale = 1.0262500000000003
Pressure = 56874.104500
New scale = 1.0362500000000003
==============================
Iteration 3
Current scale = 1.0362500000000003
Pressure = 28878.834600
New scale = 1.0462500000000003
==============================
Iteration 4
Current scale = 1.0462500000000003
Pressure = 9269.674670
New scale = 1.0562500000000004
==============================
Iteration 5
Current scale = 1.0562500000000004
Pressure = 6625.911760
New scale = 1.0662500000000004
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/a8dcf3a1-c331-4f72-bca9-10a74dc3b0c0/Al4O6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a8dcf3a1-c331-4f72-bca9-10a74dc3b0c0/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 = 10796.10 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10806.621466924031
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: 1.0162500000000003
==============================
Iteration 1
Current scale = 1.0162500000000003
Pressure = 30195.092300
New scale = 1.0262500000000003
==============================
Iteration 2
Current scale = 1.0262500000000003
Pressure = -19952.906120
Step reduced to 0.005
New scale = 1.0212500000000004
==============================
Iteration 3
Current scale = 1.0212500000000004
Pressure = 3449.603631
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/a8dcf3a1-c331-4f72-bca9-10a74dc3b0c0/Al4O6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a8dcf3a1-c331-4f72-bca9-10a74dc3b0c0/Al4O6/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 = 10422.49 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10419.883446234906
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: 1.0212500000000004
==============================
Iteration 1
Current scale = 1.0212500000000004
Pressure = 6395.891573
New scale = 1.0312500000000004
==============================
Iteration 2
Current scale = 1.0312500000000004
Pressure = -39243.140800
Step reduced to 0.005
New scale = 1.0262500000000006
==============================
Iteration 3
Current scale = 1.0262500000000006
Pressure = -13291.092910
New scale = 1.0212500000000007
==============================
Iteration 4
Current scale = 1.0212500000000007
Pressure = 6396.014171
Step reduced to 0.0025
New scale = 1.0237500000000006
==============================
Iteration 5
Current scale = 1.0237500000000006
Pressure = -5383.425234
Step reduced to 0.00125
New scale = 1.0225000000000006
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0225000000000006
==============================
Iteration 1
Current scale = 1.0225000000000006
Pressure = -5052.732810
Step reduced to 0.005
New scale = 1.0175000000000007
==============================
Iteration 2
Current scale = 1.0175000000000007
Pressure = 23072.083760
Step reduced to 0.0025
New scale = 1.0200000000000007
==============================
Iteration 3
Current scale = 1.0200000000000007
Pressure = 10150.319380
New scale = 1.0225000000000006
==============================
Iteration 4
Current scale = 1.0225000000000006
Pressure = -5052.503580
Step reduced to 0.00125
New scale = 1.0212500000000007
==============================
Iteration 5
Current scale = 1.0212500000000007
Pressure = 6064.057170
Step reduced to 0.000625
New scale = 1.0218750000000008
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/a8dcf3a1-c331-4f72-bca9-10a74dc3b0c0/Al4O6/Dir_lammps
['Al', 'O']
elements: ['Al', 'O']
counts: [60, 90]
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/a8dcf3a1-c331-4f72-bca9-10a74dc3b0c0/Al4O6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a8dcf3a1-c331-4f72-bca9-10a74dc3b0c0/Al4O6/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
    2400 |        2 |        0 |        2
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2451.39 K
Uncertainty = 10218.21 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2451.3863776999997 10204.518131336299
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 2 0 2
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 1200 ...
Using scale from current temperature folder: 1.0218750000000008
==============================
Iteration 1
Current scale = 1.0218750000000008
Pressure = 389.675980
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0218750000000008
==============================
Iteration 1
Current scale = 1.0218750000000008
Pressure = 7983.590830
New scale = 1.0318750000000008
==============================
Iteration 2
Current scale = 1.0318750000000008
Pressure = -29178.421600
Step reduced to 0.005
New scale = 1.0268750000000009
==============================
Iteration 3
Current scale = 1.0268750000000009
Pressure = -5069.056720
New scale = 1.021875000000001
==============================
Iteration 4
Current scale = 1.021875000000001
Pressure = 8010.772000
Step reduced to 0.0025
New scale = 1.024375000000001
==============================
Iteration 5
Current scale = 1.024375000000001
Pressure = -3060.179737
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: 1.0662500000000004
==============================
Iteration 1
Current scale = 1.0662500000000004
Pressure = 18656.732700
New scale = 1.0762500000000004
==============================
Iteration 2
Current scale = 1.0762500000000004
Pressure = 6505.232950
New scale = 1.0862500000000004
==============================
Iteration 3
Current scale = 1.0862500000000004
Pressure = 9687.904900
New scale = 1.0962500000000004
==============================
Iteration 4
Current scale = 1.0962500000000004
Pressure = -4383.263700
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0962500000000004
==============================
Iteration 1
Current scale = 1.0962500000000004
Pressure = 4422.957290
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0962500000000004
==============================
Iteration 1
Current scale = 1.0962500000000004
Pressure = -4069.181300
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/a8dcf3a1-c331-4f72-bca9-10a74dc3b0c0/Al4O6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a8dcf3a1-c331-4f72-bca9-10a74dc3b0c0/Al4O6/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          = 2598.69 K
Uncertainty = 109.25 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2597.8693029349502 108.89940085957517
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   2597.8693029349502        108.89940085957517     
 possibilities:
 current fit
           0   2597.8693029349502        108.89940085957517     
 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  -7.343442         0.127180          987.201540   9.009903             1559.834337   0.00000075    up          4.950e-09              
1500/1  -7.273179         0.195169          1514.939790  9.174757             -1833.746954  -0.00000006   down        7.090e-08              
2000/1  -7.189710         0.256071          1987.676685  9.356482             -1682.642761  0.00000022    up          1.800e-07              
2400/1  -7.113592         0.305399          2370.568370  9.545264             -3828.352253  0.00000234    up          3.040e-07              
2400/2  -7.124601         0.313558          2433.900995  9.522371             -3783.991466  -0.00000057   down        7.200e-08              
2400/3  -7.115916         0.305724          2373.091115  9.521942             -1039.082288  0.00000146    up          3.270e-07              
2400/4  -7.107062         0.311054          2414.465850  9.575383             -2165.664665  0.00000141    up          1.530e-07              
2800/1  -6.851896         0.357877          2777.917470  12.089780            15658.303275  0.00000040    up          2.790e-05              
2800/2  -6.836467         0.354612          2752.572440  12.768428            4354.280401   0.00000466    up          3.960e-05              
2800/3  -6.840830         0.363556          2821.998010  12.675643            12485.066687  0.00000270    up          5.560e-05              
2800/4  -6.840939         0.358419          2782.125845  12.782294            16512.809330  0.00000149    up          3.960e-05              
500/1   -7.414147         0.064427          500.096368   8.871467             -519.359703   0.00000009    up          4.020e-11              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/a8dcf3a1-c331-4f72-bca9-10a74dc3b0c0/Al4O6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a8dcf3a1-c331-4f72-bca9-10a74dc3b0c0/Al4O6/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          = 2598.94 K
Uncertainty = 108.60 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/a8dcf3a1-c331-4f72-bca9-10a74dc3b0c0/Al4O6/Dir_lammps/cost_table.out
Collected 49 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 49
Total wall time                 = 51:54:29
Total seconds                  = 186869
Total GPU hours                = 51.91
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2598.936438120509
STD_LMP = 108.59729638567806
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -7.11696983
  PBE_energy_eV_per_atom = -7.13334158
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -6.83311575
  PBE_energy_eV_per_atom = -6.84087678
DH_LMP_raw_PBE = 0.28385408 eV/atom
DH_LMP_PBE = 0.22285771 eV/atom
DH_PBE = 0.23146843 eV/atom
Cp_solid_PBE = 1.52490936e-04 eV/atom/K
Cp_liquid_PBE = 1.52490936e-04 eV/atom/K
Cp_avg_PBE = 1.52490936e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.29246481 eV/atom
MT_PBE = 2699.35351708 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.