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Job cb629b1a-1068-424d-9866-9f08609b8bb9

Job Information

Name
TiAl3
MLP
Allegro-OAM-L
Materials Project
mp-542915
Status
Completed
Worker
dt-login04.delta.ncsa.illinois.edu-1402328
Created
20260724 21:05:37
Updated
20260813 15:45:51

Melting Temperature

uMLIP: 1725 +/- 34 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:
   10.619136630000000        0.0000000000000000       -4.3264058399999996     
   4.1250769099999998       -3.4931930000000002        10.124975360000001     
  -1.7748830699999996       -10.469241560000000       -4.3564342400000005     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.467    11.478    11.478    96.477    90.000    90.000
In UNIT-cell, number of atoms:    1    3 total:     4
Inverse Matrix is:
   8.0763807041300581E-002   3.0177948589815561E-002  -1.0069248871959698E-002
  -1.4029732185153952E-008  -3.5938643549559383E-002  -8.3526526435710971E-002
  -3.2904471640939049E-002   7.4071589938582205E-002  -2.4714909670335829E-002
In SUPER-cell, number of atoms:   24   72 total:   96
POSCAR_STRCT atoms = 96
Accepted radius = 11 with 96 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/cb629b1a-1068-424d-9866-9f08609b8bb9/TiAl3/Dir_lammps
['Ti', 'Al']
elements: ['Ti', 'Al']
counts: [24, 72]
solid atom IDs: 1:96
liquid atom IDs: 97:192
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 = 7543.257000
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -19979.528500
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -6505.214800
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 7543.255770
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 491.285833
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 = 17844.638500
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -9838.448700
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = 3843.314810
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 = 60324.898600
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = 34657.498800
New scale = 1.0275000000000003
==============================
Iteration 3
Current scale = 1.0275000000000003
Pressure = 13738.257090
New scale = 1.0375000000000003
==============================
Iteration 4
Current scale = 1.0375000000000003
Pressure = -8064.832921
Step reduced to 0.005
New scale = 1.0325000000000004
==============================
Iteration 5
Current scale = 1.0325000000000004
Pressure = 316.169750
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 27727.337870
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = 7386.703780
New scale = 1.0525000000000004
==============================
Iteration 3
Current scale = 1.0525000000000004
Pressure = -5588.867980
Step reduced to 0.005
New scale = 1.0475000000000005
==============================
Iteration 4
Current scale = 1.0475000000000005
Pressure = -602.323120
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/cb629b1a-1068-424d-9866-9f08609b8bb9/TiAl3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cb629b1a-1068-424d-9866-9f08609b8bb9/TiAl3/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 1
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1514.74 K
Uncertainty = 7258.00 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7239.9415721057921
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = -6188.665210
Step reduced to 0.005
New scale = 1.0425000000000006
==============================
Iteration 2
Current scale = 1.0425000000000006
Pressure = -2070.258126
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/cb629b1a-1068-424d-9866-9f08609b8bb9/TiAl3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cb629b1a-1068-424d-9866-9f08609b8bb9/TiAl3/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1539.20 K
Uncertainty = 7265.95 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1539.1992590000000 7277.7385565619606
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1625.0000000000000 K
1625, 1625, 1
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1000 ...
Using closest available scale or default: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = -5660.263247
Step reduced to 0.005
New scale = 1.0375000000000008
==============================
Iteration 2
Current scale = 1.0375000000000008
Pressure = 2562.242954
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/cb629b1a-1068-424d-9866-9f08609b8bb9/TiAl3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cb629b1a-1068-424d-9866-9f08609b8bb9/TiAl3/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
    1625 |        1 |        0 |        1
    1750 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1655.45 K
Uncertainty = 7016.07 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1655.4482070000001 7015.1395950760825
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 1 0 1
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
1625, 1625, 4
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1100 ...
Using scale from current temperature folder: 1.0375000000000008
==============================
Iteration 1
Current scale = 1.0375000000000008
Pressure = 2327.624710
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1200 ...
Using scale from current temperature folder: 1.0375000000000008
==============================
Iteration 1
Current scale = 1.0375000000000008
Pressure = 2879.176056
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1300 ...
Using scale from current temperature folder: 1.0375000000000008
==============================
Iteration 1
Current scale = 1.0375000000000008
Pressure = 6181.027930
New scale = 1.0475000000000008
==============================
Iteration 2
Current scale = 1.0475000000000008
Pressure = -15834.516750
Step reduced to 0.005
New scale = 1.0425000000000009
==============================
Iteration 3
Current scale = 1.0425000000000009
Pressure = -3241.014046
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = -129.639695
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = -962.220833
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = 6049.689090
New scale = 1.0525000000000007
==============================
Iteration 2
Current scale = 1.0525000000000007
Pressure = -15945.490840
Step reduced to 0.005
New scale = 1.0475000000000008
==============================
Iteration 3
Current scale = 1.0475000000000008
Pressure = -6417.673690
New scale = 1.0425000000000009
==============================
Iteration 4
Current scale = 1.0425000000000009
Pressure = 2726.406263
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/cb629b1a-1068-424d-9866-9f08609b8bb9/TiAl3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cb629b1a-1068-424d-9866-9f08609b8bb9/TiAl3/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
    1625 |        4 |        0 |        4
    1750 |        1 |        3 |        4
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1746.11 K
Uncertainty = 6034.48 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1746.1089854639999 6072.5671581480747
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 4 0 4
1750 1 3 4
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 1 MD duplicate(s) at 1875.0000000000000 K
next job: 1 MD duplicate(s) at 1875.0000000000000 K
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 1
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1000 ...
Using closest available scale or default: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = -525.749390
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 1
Adaptive temp step = 100
1875
Wrote /projects/bhin/hqj/sluschi_auto/cb629b1a-1068-424d-9866-9f08609b8bb9/TiAl3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cb629b1a-1068-424d-9866-9f08609b8bb9/TiAl3/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
    1625 |        4 |        0 |        4
    1750 |        1 |        3 |        4
    1875 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1745.22 K
Uncertainty = 94.50 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1745.0853050379028 93.873799742757029
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 4 0 4
1750 1 3 4
1875 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = 2210.908678
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = 1994.633075
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = -2306.079249
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
Wrote /projects/bhin/hqj/sluschi_auto/cb629b1a-1068-424d-9866-9f08609b8bb9/TiAl3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cb629b1a-1068-424d-9866-9f08609b8bb9/TiAl3/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 8
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1625 |        4 |        0 |        4
    1750 |        1 |        3 |        4
    1875 |        0 |        4 |        4
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1724.95 K
Uncertainty = 33.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1724.8242877051887 33.734704744155330
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 4 0 4
1750 1 3 4
1875 0 4 4
2000 0 1 1
 current fit
           1   1724.8242877051887        33.734704744155330     
 possibilities:
 current fit
           0   1724.8242877051887        33.734704744155330     
 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  -5.046290         0.128282          997.632529   16.460191            1406.487736   -0.00000033   down        2.990e-08              
1500/1  -4.890661         0.194388          1511.723220  16.996443            10610.199325  -0.00000405   down        2.390e-09              
1625/1  -4.844374         0.209170          1626.682890  17.383274            2665.537134   -0.00000991   down        1.090e-07              
1625/2  -4.827157         0.208509          1621.538975  17.512228            -1045.781247  -0.00000980   down        2.000e-07              
1625/3  -4.831836         0.209499          1629.243875  17.377378            6061.193830   -0.00000541   down        1.330e-09              
1625/4  -4.836539         0.208082          1618.222735  17.428186            1915.924250   -0.00001301   down        3.570e-08              
1750/1  -4.736911         0.223391          1737.273300  18.074761            1787.017451   0.00000231    up          7.710e-06              
1750/2  -4.809598         0.223744          1740.024385  17.736172            -4676.112690  -0.00001446   down        9.740e-08              
1750/3  -4.728476         0.226217          1759.251470  18.175990            391.110328    0.00000038    up          1.440e-05              
1750/4  -4.716701         0.223820          1740.614205  18.243155            600.890554    0.00000098    up          1.690e-05              
1875/1  -4.678734         0.239200          1860.224040  18.474201            1503.414818   0.00000157    up          1.300e-05              
1875/2  -4.671097         0.237421          1846.383370  18.500724            1636.381684   0.00000634    up          1.640e-05              
1875/3  -4.652502         0.238155          1852.092540  18.613877            2292.324527   0.00000473    up          2.420e-05              
1875/4  -4.703024         0.245371          1908.209925  18.321874            3727.911913   0.00000145    up          1.100e-05              
2000/1  -4.558267         0.251901          1958.992640  19.405324            641.234453    0.00001166    up          4.030e-05              
500/1   -5.116077         0.063638          494.899438   16.152476            -169.237310   0.00000017    up          1.780e-08              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/cb629b1a-1068-424d-9866-9f08609b8bb9/TiAl3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cb629b1a-1068-424d-9866-9f08609b8bb9/TiAl3/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 8
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1625 |        4 |        0 |        4
    1750 |        1 |        3 |        4
    1875 |        0 |        4 |        4
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1724.87 K
Uncertainty = 33.69 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/cb629b1a-1068-424d-9866-9f08609b8bb9/TiAl3/Dir_lammps/cost_table.out
Collected 52 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 16
Total log files (incl. subruns)  = 52
Total wall time                 = 8:54:53
Total seconds                  = 32093
Total GPU hours                = 8.91
====================================
Submitted POSCAR 
Ti1 Al3
1.0
   3.5397122099999998    0.0000000000000000   -1.4421352800000000
  -0.5875484600000001    3.4906086400000000   -1.4421352800000000
  -0.0010918800000000   -0.0012921800000000    5.0624876800000003
Ti Al
1 3
direct
   0.0000000000000000    0.0000000000000000    0.0000000000000000 Ti
   0.5000000000000000    0.5000000000000000    0.0000000000000000 Al
   0.2500000000000000    0.7500000000000000    0.5000000000000000 Al
   0.7500000000000000    0.2500000000000000    0.5000000000000000 Al

Returned Output Files

No output files have been received yet.