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Job 4e00123f-223f-4cf2-bdee-38f52c35384d

Job Information

Name
AlNi3
MLP
Allegro-OAM-L
Space group
Pm-3m (221)
Materials Project
mp-2593
Status
Completed
Worker
dt-login01.delta.ncsa.illinois.edu-3165817
Created
20260729 11:47:43
Updated
20260813 15:41:39

Melting Temperature

uMLIP: 1812 +/- 34 K
PBE Correction: 1756 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:
   0.0000000000000000        0.0000000000000000       -10.569342870000000     
   0.0000000000000000        10.569345869999999        0.0000000000000000     
   10.568803800000001        0.0000000000000000        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.569    10.569    10.569    90.000    90.000    90.000
In UNIT-cell, number of atoms:    1    3 total:     4
Inverse Matrix is:
   0.0000000000000000       -0.0000000000000000        9.4618087242758733E-002
   0.0000000000000000        9.4613234565291054E-002  -0.0000000000000000     
  -9.4613261420291125E-002   0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   27   81 total:  108
POSCAR_STRCT atoms = 108
Accepted radius = 11 with 108 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/4e00123f-223f-4cf2-bdee-38f52c35384d/AlNi3/Dir_lammps
['Al', 'Ni']
elements: ['Al', 'Ni']
counts: [27, 81]
solid atom IDs: 1:108
liquid atom IDs: 109:216
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 = 17288.148000
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -26071.873400
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -5279.271100
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 17288.150000
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 5843.982700
New scale = 1.0050000000000001
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 47467.597000
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = 2650.175350
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 57845.229300
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 15255.608250
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = -18029.389860
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 4
Current scale = 1.0300000000000002
Pressure = -1509.187072
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 41473.915000
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = 7546.687190
New scale = 1.0500000000000003
==============================
Iteration 3
Current scale = 1.0500000000000003
Pressure = -8390.161560
Step reduced to 0.005
New scale = 1.0450000000000004
==============================
Iteration 4
Current scale = 1.0450000000000004
Pressure = 86.949919
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/4e00123f-223f-4cf2-bdee-38f52c35384d/AlNi3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4e00123f-223f-4cf2-bdee-38f52c35384d/AlNi3/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 = 7239.89 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7251.5848859729858
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: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = -19381.653460
Step reduced to 0.005
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = -5918.652670
New scale = 1.0350000000000006
==============================
Iteration 3
Current scale = 1.0350000000000006
Pressure = 13126.311240
Step reduced to 0.0025
New scale = 1.0375000000000005
==============================
Iteration 4
Current scale = 1.0375000000000005
Pressure = 3571.575620
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4e00123f-223f-4cf2-bdee-38f52c35384d/AlNi3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4e00123f-223f-4cf2-bdee-38f52c35384d/AlNi3/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 = 6970.43 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1771.8571099999999 6971.0707871544446
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: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = -13988.526410
Step reduced to 0.005
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = -3840.596818
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4e00123f-223f-4cf2-bdee-38f52c35384d/AlNi3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4e00123f-223f-4cf2-bdee-38f52c35384d/AlNi3/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
    1750 |        1 |        0 |        1
    1875 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1793.55 K
Uncertainty = 6965.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1793.5516874999998 6994.6587463862588
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = 7343.833560
New scale = 1.0475000000000005
==============================
Iteration 2
Current scale = 1.0475000000000005
Pressure = -24777.419220
Step reduced to 0.005
New scale = 1.0425000000000006
==============================
Iteration 3
Current scale = 1.0425000000000006
Pressure = -11327.058138
New scale = 1.0375000000000008
==============================
Iteration 4
Current scale = 1.0375000000000008
Pressure = -1044.179025
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0375000000000008
==============================
Iteration 1
Current scale = 1.0375000000000008
Pressure = 368.861528
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0375000000000008
==============================
Iteration 1
Current scale = 1.0375000000000008
Pressure = 428.495130
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = 6463.066738
New scale = 1.0500000000000005
==============================
Iteration 2
Current scale = 1.0500000000000005
Pressure = -20572.745770
Step reduced to 0.005
New scale = 1.0450000000000006
==============================
Iteration 3
Current scale = 1.0450000000000006
Pressure = -7802.976531
New scale = 1.0400000000000007
==============================
Iteration 4
Current scale = 1.0400000000000007
Pressure = 2329.262192
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0400000000000007
==============================
Iteration 1
Current scale = 1.0400000000000007
Pressure = -4521.885860
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0400000000000007
==============================
Iteration 1
Current scale = 1.0400000000000007
Pressure = -2437.805680
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4e00123f-223f-4cf2-bdee-38f52c35384d/AlNi3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4e00123f-223f-4cf2-bdee-38f52c35384d/AlNi3/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
    1750 |        4 |        0 |        4
    1875 |        0 |        4 |        4
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1811.99 K
Uncertainty = 33.22 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1812.1890848069916 33.272012136427279
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 0 4 4
2000 0 1 1
 current fit
           1   1812.1890848069916        33.272012136427279     
 possibilities:
 current fit
           0   1812.1890848069916        33.272012136427279     
 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  -5.551776         0.128339          997.494943   11.829528            -2030.030187   0.00000072    up          2.880e-08              
1500/1  -5.466058         0.194318          1510.304740  11.998950            15711.586050   -0.00000378   down        6.650e-08              
1750/1  -5.336930         0.234940          1826.030945  12.718049            -11716.337227  -0.00000780   down        3.750e-07              
1750/2  -5.338486         0.228062          1772.571105  12.754339            -16941.184295  -0.00001005   down        1.550e-06              
1750/3  -5.353535         0.222545          1729.688925  12.576492            -5453.449922   -0.00001050   down        4.240e-07              
1750/4  -5.358227         0.227310          1766.728640  12.773802            -27539.848650  -0.00001510   down        1.960e-06              
1875/1  -5.276871         0.240293          1867.632540  12.900708            -2430.951382   0.00000051    up          7.010e-06              
1875/2  -5.192560         0.243578          1893.165620  13.310950            -10300.684747  0.00000591    up          2.730e-05              
1875/3  -5.203915         0.237398          1845.133785  13.067757            7758.803415    0.00001359    up          2.300e-05              
1875/4  -5.185783         0.238242          1851.689490  13.242829            -3571.046407   0.00000998    up          5.450e-05              
2000/1  -5.150565         0.258816          2011.597460  13.496742            -9941.503690   0.00000451    up          3.970e-05              
500/1   -5.636469         0.065458          508.759376   11.523553            1156.912757    -0.00000008   down        2.040e-09              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/4e00123f-223f-4cf2-bdee-38f52c35384d/AlNi3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4e00123f-223f-4cf2-bdee-38f52c35384d/AlNi3/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
    1750 |        4 |        0 |        4
    1875 |        0 |        4 |        4
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1811.96 K
Uncertainty = 33.33 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/4e00123f-223f-4cf2-bdee-38f52c35384d/AlNi3/Dir_lammps/cost_table.out
Collected 45 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 45
Total wall time                 = 12:02:45
Total seconds                  = 43365
Total GPU hours                = 12.05
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 1811.9561102966416
STD_LMP = 33.3278337705869
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -5.36100937
  PBE_energy_eV_per_atom = -5.16146858
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -5.21840150
  PBE_energy_eV_per_atom = -5.02203795
DH_LMP_raw_PBE = 0.14260787 eV/atom
DH_LMP_PBE = 0.10292208 eV/atom
DH_PBE = 0.09974484 eV/atom
Cp_solid_PBE = 2.11657525e-04 eV/atom/K
Cp_liquid_PBE = 6.66223148e-04 eV/atom/K
Cp_avg_PBE = 3.17486288e-04 eV/atom/K
DeltaT_PBE = 125.00 K
DH_raw_PBE = 0.13943063 eV/atom
MT_PBE = 1756.02038455 K
Submitted POSCAR 
Al1 Ni3
1.0
   3.5229346000000001    0.0000000000000000   -0.0000000000000000
   0.0000000000000000    3.5231152899999998    0.0000000000000000
   0.0000000000000000    0.0000000000000000    3.5231142900000001
Al Ni
1 3
direct
   0.0000000000000000   -0.0000000000000000   -0.0000000000000000 Al
   0.0000000000000000    0.5000000000000000    0.5000000000000000 Ni
   0.5000000000000000    0.0000000000000000    0.5000000000000000 Ni
   0.5000000000000000    0.5000000000000000    0.0000000000000000 Ni

Returned Output Files

No output files have been received yet.