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Job 1ff57b13-4f90-4ffd-a6de-950a157e6c70

Job Information

Name
AlN
MLP
Allegro-OAM-L
Space group
Fm-3m (225)
Materials Project
mp-1330
Status
Completed
Worker
dt-login01.delta.ncsa.illinois.edu-3565069
Created
20260618 15:21:51
Updated
20260622 14:32:58

Melting Temperature

uMLIP: 3797 +/- 106 K
PBE Correction: 3622 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:
  -2.0345179999999994        0.0000000000000000        10.172590000000000     
   10.172590000000000        4.0690359999999988        2.0345179999999998     
  -4.0690359999999997        10.172590000000000       -2.0345180000000003     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.374    11.144    11.144    91.910    96.167    90.000
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
  -2.2635647155221709E-002   8.0841596982934680E-002  -3.2336638793173868E-002
   9.7009916379521659E-003   3.5570302672491262E-002   8.4075260862252074E-002
   9.3776252500204230E-002   1.6168319396586934E-002  -6.4673277586347715E-003
In SUPER-cell, number of atoms:   76   76 total:  152
POSCAR_STRCT atoms = 152
Accepted radius = 11 with 152 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/1ff57b13-4f90-4ffd-a6de-950a157e6c70/AlN/Dir_lammps
['Al', 'N']
elements: ['Al', 'N']
counts: [76, 76]
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 = 12184.631020
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -48569.525800
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -18356.739000
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 12184.621960
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = -3125.804750
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 30337.427100
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -30827.678700
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = -1002.834230
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 36588.252900
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = -19565.325500
Step reduced to 0.005
New scale = 1.0125000000000004
==============================
Iteration 3
Current scale = 1.0125000000000004
Pressure = 5999.262640
Step reduced to 0.0025
New scale = 1.0150000000000003
==============================
Iteration 4
Current scale = 1.0150000000000003
Pressure = -7747.617686
Step reduced to 0.00125
New scale = 1.0137500000000004
==============================
Iteration 5
Current scale = 1.0137500000000004
Pressure = -1186.384642
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0137500000000004
==============================
Iteration 1
Current scale = 1.0137500000000004
Pressure = 40911.457100
New scale = 1.0237500000000004
==============================
Iteration 2
Current scale = 1.0237500000000004
Pressure = -13700.875110
Step reduced to 0.005
New scale = 1.0187500000000005
==============================
Iteration 3
Current scale = 1.0187500000000005
Pressure = 11671.673650
Step reduced to 0.0025
New scale = 1.0212500000000004
==============================
Iteration 4
Current scale = 1.0212500000000004
Pressure = -919.013621
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/1ff57b13-4f90-4ffd-a6de-950a157e6c70/AlN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1ff57b13-4f90-4ffd-a6de-950a157e6c70/AlN/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 = 6620.20 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6612.1534163879242
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: 1.0212500000000004
==============================
Iteration 1
Current scale = 1.0212500000000004
Pressure = 48490.635400
New scale = 1.0312500000000004
==============================
Iteration 2
Current scale = 1.0312500000000004
Pressure = 7366.961020
New scale = 1.0412500000000005
==============================
Iteration 3
Current scale = 1.0412500000000005
Pressure = -31429.363850
Step reduced to 0.005
New scale = 1.0362500000000006
==============================
Iteration 4
Current scale = 1.0362500000000006
Pressure = -12284.677224
New scale = 1.0312500000000007
==============================
Iteration 5
Current scale = 1.0312500000000007
Pressure = 5397.963600
Step reduced to 0.0025
New scale = 1.0337500000000006
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/1ff57b13-4f90-4ffd-a6de-950a157e6c70/AlN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1ff57b13-4f90-4ffd-a6de-950a157e6c70/AlN/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 = 9746.88 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9738.8848862220784
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: 1.0337500000000006
==============================
Iteration 1
Current scale = 1.0337500000000006
Pressure = 59684.984300
New scale = 1.0437500000000006
==============================
Iteration 2
Current scale = 1.0437500000000006
Pressure = 31176.514700
New scale = 1.0537500000000006
==============================
Iteration 3
Current scale = 1.0537500000000006
Pressure = -5724.471350
Step reduced to 0.005
New scale = 1.0487500000000007
==============================
Iteration 4
Current scale = 1.0487500000000007
Pressure = -4585.127010
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/1ff57b13-4f90-4ffd-a6de-950a157e6c70/AlN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1ff57b13-4f90-4ffd-a6de-950a157e6c70/AlN/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 = 12751.80 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12752.572521208514
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: 1.0487500000000007
==============================
Iteration 1
Current scale = 1.0487500000000007
Pressure = 164751.726000
New scale = 1.0587500000000007
==============================
Iteration 2
Current scale = 1.0587500000000007
Pressure = 93730.551530
New scale = 1.0687500000000008
==============================
Iteration 3
Current scale = 1.0687500000000008
Pressure = 56567.039600
New scale = 1.0787500000000008
==============================
Iteration 4
Current scale = 1.0787500000000008
Pressure = 61697.550800
New scale = 1.0887500000000008
==============================
Iteration 5
Current scale = 1.0887500000000008
Pressure = 85793.508400
New scale = 1.0987500000000008
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/1ff57b13-4f90-4ffd-a6de-950a157e6c70/AlN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1ff57b13-4f90-4ffd-a6de-950a157e6c70/AlN/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 = 17712.03 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17749.949627180140
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: 1.0987500000000008
==============================
Iteration 1
Current scale = 1.0987500000000008
Pressure = 29155.419300
New scale = 1.1087500000000008
==============================
Iteration 2
Current scale = 1.1087500000000008
Pressure = 2471.796260
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/1ff57b13-4f90-4ffd-a6de-950a157e6c70/AlN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1ff57b13-4f90-4ffd-a6de-950a157e6c70/AlN/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 = 17721.56 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17784.493099941144
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: 1.0487500000000007
==============================
Iteration 1
Current scale = 1.0487500000000007
Pressure = 21628.669900
New scale = 1.0587500000000007
==============================
Iteration 2
Current scale = 1.0587500000000007
Pressure = -19567.094790
Step reduced to 0.005
New scale = 1.0537500000000009
==============================
Iteration 3
Current scale = 1.0537500000000009
Pressure = 4156.162290
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0537500000000009
==============================
Iteration 1
Current scale = 1.0537500000000009
Pressure = 2542.891542
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0537500000000009
==============================
Iteration 1
Current scale = 1.0537500000000009
Pressure = 1180.037470
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: 1.1087500000000008
==============================
Iteration 1
Current scale = 1.1087500000000008
Pressure = 2421.805770
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.1087500000000008
==============================
Iteration 1
Current scale = 1.1087500000000008
Pressure = 16364.309880
New scale = 1.1187500000000008
==============================
Iteration 2
Current scale = 1.1187500000000008
Pressure = 23384.292300
New scale = 1.1287500000000008
==============================
Iteration 3
Current scale = 1.1287500000000008
Pressure = 8565.576200
New scale = 1.1387500000000008
==============================
Iteration 4
Current scale = 1.1387500000000008
Pressure = -4965.148900
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.1387500000000008
==============================
Iteration 1
Current scale = 1.1387500000000008
Pressure = 2143.952500
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/1ff57b13-4f90-4ffd-a6de-950a157e6c70/AlN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1ff57b13-4f90-4ffd-a6de-950a157e6c70/AlN/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          = 3797.58 K
Uncertainty = 106.02 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3796.6918894661776 105.51633302795138
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   3796.6918894661776        105.51633302795138     
 possibilities:
 current fit
           0   3796.6918894661776        105.51633302795138     
 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  -7.108207         0.128509          997.471214   8.819244             -1731.080289  -0.00000009   down        2.240e-09              
1500/1  -7.037696         0.195304          1515.924100  8.991417             214.712273    0.00000012    up          8.740e-11              
2000/1  -6.956057         0.259121          2011.260350  9.225593             -1701.108352  0.00000039    up          2.280e-08              
2800/1  -6.811084         0.362460          2813.365145  9.676690             -4857.119617  0.00000241    up          6.860e-09              
3600/1  -6.643475         0.464990          3609.194840  10.219459            839.317137    0.00000346    up          1.620e-08              
3600/2  -6.639108         0.465540          3613.460770  10.237204            -2059.278172  0.00000191    up          8.060e-08              
3600/3  -6.609987         0.465246          3611.181700  10.319971            3238.449570   0.00000558    up          7.380e-08              
3600/4  -6.581945         0.459531          3566.819620  10.472058            -2520.516862  0.00000327    up          3.270e-08              
4000/1  -6.154096         0.516991          4012.817770  13.240089            27963.325930  0.00001469    up          1.520e-04              
4000/2  -6.145881         0.512851          3980.680070  13.276445            24522.114680  0.00001939    up          1.380e-04              
4000/3  -6.113765         0.502424          3899.747555  13.739183            11439.479605  0.00001102    up          1.430e-04              
4000/4  -6.103935         0.510043          3958.887740  13.728938            15621.020050  0.00001199    up          1.230e-04              
4400/1  -6.037176         0.563396          4373.007525  13.268186            38648.895150  0.00001432    up          2.120e-04              
500/1   -7.178027         0.065281          506.700009   8.660137             1463.506885   -0.00000020   down        1.400e-10              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/1ff57b13-4f90-4ffd-a6de-950a157e6c70/AlN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1ff57b13-4f90-4ffd-a6de-950a157e6c70/AlN/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          = 3797.56 K
Uncertainty = 105.51 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/1ff57b13-4f90-4ffd-a6de-950a157e6c70/AlN/Dir_lammps/cost_table.out
Collected 58 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns)  = 58
Total wall time                 = 25:27:41
Total seconds                  = 91661
Total GPU hours                = 25.46
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3797.563302581374
STD_LMP = 105.5108712924663
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -6.60583758
  PBE_energy_eV_per_atom = -6.60275279
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -6.11139655
  PBE_energy_eV_per_atom = -6.12779534
DH_LMP_raw_PBE = 0.49444104 eV/atom
DH_LMP_PBE = 0.42156718 eV/atom
DH_PBE = 0.40208359 eV/atom
Cp_solid_PBE = 1.81052244e-04 eV/atom/K
Cp_liquid_PBE = 1.83317023e-04 eV/atom/K
Cp_avg_PBE = 1.82184633e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.47495745 eV/atom
MT_PBE = 3622.05113639 K
Submitted POSCAR 
Al1 N1
1.0
   0.0000000000000000    2.0345179999999998    2.0345179999999998
   2.0345179999999998    0.0000000000000000    2.0345179999999998
   2.0345179999999998    2.0345179999999998    0.0000000000000000
Al N
1 1
direct
   0.5000000000000000    0.5000000000000000    0.5000000000000000 Al
   0.0000000000000000    0.0000000000000000    0.0000000000000000 N

Returned Output Files

No output files have been received yet.