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Job 2cf35d10-6f6d-4f74-a956-cab7fa275c24

Job Information

Name
TiAl
MLP
mace-mpa-0-medium
Space group
P4/mmm (123)
Materials Project
mp-aaaaacxd
Status
Completed
Worker
dt-login03.delta.ncsa.illinois.edu-4128214
Created
20260803 13:28:30
Updated
20260813 15:40:10

Melting Temperature

uMLIP: 1938 +/- 34 K
PBE Correction: 1896 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:
   5.6215036200000004        5.6215036200000004       -8.1328438399999996     
   5.6215036200000004        5.6215036200000004        8.1328438399999996     
   8.4322554300000014       -8.4322554300000014        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.373    11.373    11.925    90.000    90.000    91.303
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
   4.4472087345200355E-002   4.4472087345200355E-002   5.9296116460267140E-002
   4.4472087345200355E-002   4.4472087345200355E-002  -5.9296116460267140E-002
  -6.1479109870625527E-002   6.1479109870625527E-002   0.0000000000000000     
In SUPER-cell, number of atoms:   48   48 total:   96
POSCAR_STRCT atoms = 96
Accepted radius = 11 with 96 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/2cf35d10-6f6d-4f74-a956-cab7fa275c24/TiAl/Dir_lammps
['Ti', 'Al']
elements: ['Ti', 'Al']
counts: [48, 48]
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 = 3260.959951
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 = 23124.013600
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -7912.583800
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 7190.307630
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 4
Current scale = 1.0075
Pressure = -550.769843
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 40290.637700
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = 11693.265160
New scale = 1.0275
==============================
Iteration 3
Current scale = 1.0275
Pressure = -14048.255512
Step reduced to 0.005
New scale = 1.0225000000000002
==============================
Iteration 4
Current scale = 1.0225000000000002
Pressure = -1581.130717
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = 25302.488100
New scale = 1.0325000000000002
==============================
Iteration 2
Current scale = 1.0325000000000002
Pressure = 3627.415590
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/2cf35d10-6f6d-4f74-a956-cab7fa275c24/TiAl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2cf35d10-6f6d-4f74-a956-cab7fa275c24/TiAl/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 = 7244.16 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7264.6491429774733
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: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = -9906.117940
Step reduced to 0.005
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = 1129.165474
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/2cf35d10-6f6d-4f74-a956-cab7fa275c24/TiAl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2cf35d10-6f6d-4f74-a956-cab7fa275c24/TiAl/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
    1750 |        1 |        0 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1771.86 K
Uncertainty = 6970.10 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1771.8571099999999 6966.1511132513606
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 K
1875, 1875, 1
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1000 ...
Using closest available scale or default: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = -628.032110
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/2cf35d10-6f6d-4f74-a956-cab7fa275c24/TiAl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2cf35d10-6f6d-4f74-a956-cab7fa275c24/TiAl/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
    1750 |        1 |        0 |        1
    1875 |        1 |        0 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1919.14 K
Uncertainty = 6712.86 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1919.1443015000000 6714.9238382716940
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = -3282.404753
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = -2917.602605
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = -1910.561885
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = 7577.871540
New scale = 1.0425000000000002
==============================
Iteration 2
Current scale = 1.0425000000000002
Pressure = -13013.354710
Step reduced to 0.005
New scale = 1.0375000000000003
==============================
Iteration 3
Current scale = 1.0375000000000003
Pressure = -3420.167924
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = -4471.934752
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = -7345.634580
Step reduced to 0.005
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = 3295.995166
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/2cf35d10-6f6d-4f74-a956-cab7fa275c24/TiAl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2cf35d10-6f6d-4f74-a956-cab7fa275c24/TiAl/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
    1750 |        1 |        0 |        1
    1875 |        4 |        0 |        4
    2000 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1937.44 K
Uncertainty = 33.57 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1937.5259714032909 33.481235345239384
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 0 4 4
 current fit
           1   1937.5259714032909        33.481235345239384     
 possibilities:
 current fit
           0   1937.5259714032909        33.481235345239384     
 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  -6.093764         0.128701          1000.885155  16.789398            -109.134250   0.00000006    up          4.410e-10              
1500/1  -5.935638         0.189995          1477.558065  17.275982            4125.094088   -0.00000080   down        2.780e-09              
1750/1  -5.889564         0.222325          1728.985405  17.540262            2053.479487   -0.00000862   down        4.690e-08              
1875/1  -5.846783         0.243776          1895.810370  17.876276            -6069.191509  -0.00001260   down        4.380e-07              
1875/2  -5.867074         0.243209          1891.398945  17.784563            -5237.767853  -0.00001194   down        7.780e-07              
1875/3  -5.873548         0.241934          1881.486050  17.547028            5715.149535   -0.00000637   down        5.790e-07              
1875/4  -5.880548         0.242438          1885.399640  17.502059            7252.701965   -0.00000670   down        2.440e-07              
2000/1  -5.778356         0.261829          2036.200165  18.239699            -8456.981301  -0.00000510   down        8.200e-06              
2000/2  -5.669089         0.252230          1961.552845  18.443040            6525.298176   0.00001182    up          2.960e-05              
2000/3  -5.681057         0.257692          2004.033330  18.477599            1988.539452   0.00000519    up          4.470e-05              
2000/4  -5.763463         0.258055          2006.853720  18.156547            -1055.110624  0.00000234    up          9.250e-06              
500/1   -6.163827         0.064171          499.050987   16.488344            -1578.198747  0.00000018    up          1.210e-08              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/2cf35d10-6f6d-4f74-a956-cab7fa275c24/TiAl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2cf35d10-6f6d-4f74-a956-cab7fa275c24/TiAl/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
    1750 |        1 |        0 |        1
    1875 |        4 |        0 |        4
    2000 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1937.33 K
Uncertainty = 33.39 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/2cf35d10-6f6d-4f74-a956-cab7fa275c24/TiAl/Dir_lammps/cost_table.out
Collected 35 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 35
Total wall time                 = 20:24:49
Total seconds                  = 73489
Total GPU hours                = 20.41
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 1937.3346288556215
STD_LMP = 33.38746868526536
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -5.88070638
  PBE_energy_eV_per_atom = -5.86874773
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -5.72281523
  PBE_energy_eV_per_atom = -5.71362241
DH_LMP_raw_PBE = 0.15789115 eV/atom
DH_LMP_PBE = 0.12993683 eV/atom
DH_PBE = 0.12717101 eV/atom
Cp_solid_PBE = 2.23634500e-04 eV/atom/K
Cp_liquid_PBE = 2.23634500e-04 eV/atom/K
Cp_avg_PBE = 2.23634500e-04 eV/atom/K
DeltaT_PBE = 125.00 K
DH_raw_PBE = 0.15512532 eV/atom
MT_PBE = 1896.09670164 K
Submitted POSCAR 
Ti1 Al1
1.0
   2.8107518100000002    0.0000000000000000    0.0000000000000000
   0.0000000000000000    2.8107518100000002   -0.0000000000000000
   0.0000000000000000   -0.0000000000000000    4.0664219199999998
Ti Al
1 1
direct
   0.5000000000000000    0.5000000000000000    0.5000000000000000 Ti
   0.0000000000000000   -0.0000000000000000    0.0000000000000000 Al

Returned Output Files

No output files have been received yet.