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Job 47cda45b-9d99-4b7e-acbe-efbfa1b7650f

Job Information

Name
AlB2
MLP
Allegro-OAM-L
Space group
P6/mmm (191)
Materials Project
mp-944
Status
Completed
Worker
sol-login02-302355
Created
20260525 04:30:32
Updated
20260622 14:33:14

Melting Temperature

uMLIP: 2197 +/- 108 K
PBE Correction: 2138 K
Expt Correction: 1851 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:
  -8.9742068100000001        0.0000000000000000        6.5250820000000003     
   4.4871019199999997       -7.7718909599999995        6.5250820000000003     
   4.4871048900000003        7.7718909599999995        6.5250820000000003     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.096    11.096    11.096    88.926    88.926    88.926
In UNIT-cell, number of atoms:    1    2 total:     3
Inverse Matrix is:
  -7.4286973855315755E-002   3.7143486927657877E-002   3.7143486927657877E-002
   1.4194249091560590E-008  -6.4334414588605865E-002   6.4334400394356769E-002
   5.1084926340133847E-002   5.1084926340133854E-002   5.1084926340133854E-002
In SUPER-cell, number of atoms:   54  108 total:  162
POSCAR_STRCT atoms = 162
Accepted radius = 11 with 162 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/47cda45b-9d99-4b7e-acbe-efbfa1b7650f/AlB2/Dir_lammps
['Al', 'B']
elements: ['Al', 'B']
counts: [54, 108]
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 = 23866.527900
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -27259.852000
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -1978.790354
Converged!
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 = 30677.222000
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -20626.266700
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = 4174.233858
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 48280.312500
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = 762.937140
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 51863.460500
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = 16494.995260
New scale = 1.0400000000000003
==============================
Iteration 3
Current scale = 1.0400000000000003
Pressure = -13530.881880
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 4
Current scale = 1.0350000000000004
Pressure = -3862.375943
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/47cda45b-9d99-4b7e-acbe-efbfa1b7650f/AlB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/47cda45b-9d99-4b7e-acbe-efbfa1b7650f/AlB2/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 = 6620.34 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6609.5353025424838
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: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 140654.774100
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = 92441.218900
New scale = 1.0550000000000004
==============================
Iteration 3
Current scale = 1.0550000000000004
Pressure = 76102.851600
New scale = 1.0650000000000004
==============================
Iteration 4
Current scale = 1.0650000000000004
Pressure = 52599.217500
New scale = 1.0750000000000004
==============================
Iteration 5
Current scale = 1.0750000000000004
Pressure = 29900.893700
New scale = 1.0850000000000004
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/47cda45b-9d99-4b7e-acbe-efbfa1b7650f/AlB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/47cda45b-9d99-4b7e-acbe-efbfa1b7650f/AlB2/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 = 10803.56 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10814.285386290831
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: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 73048.518000
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = 51018.898100
New scale = 1.0550000000000004
==============================
Iteration 3
Current scale = 1.0550000000000004
Pressure = 14972.631937
New scale = 1.0650000000000004
==============================
Iteration 4
Current scale = 1.0650000000000004
Pressure = -3043.692890
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/47cda45b-9d99-4b7e-acbe-efbfa1b7650f/AlB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/47cda45b-9d99-4b7e-acbe-efbfa1b7650f/AlB2/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
    2000 |        1 |        0 |        1
    2400 |        0 |        1 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2049.89 K
Uncertainty = 10868.42 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10888.496357280239
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 8192.485640
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = -47412.469400
Step reduced to 0.005
New scale = 1.0400000000000005
==============================
Iteration 3
Current scale = 1.0400000000000005
Pressure = -5134.740630
New scale = 1.0350000000000006
==============================
Iteration 4
Current scale = 1.0350000000000006
Pressure = -17884.523000
New scale = 1.0300000000000007
==============================
Iteration 5
Current scale = 1.0300000000000007
Pressure = 9013.776230
Step reduced to 0.0025
New scale = 1.0325000000000006
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = 15555.632820
New scale = 1.0425000000000006
==============================
Iteration 2
Current scale = 1.0425000000000006
/data/qhong7/qhong7/sluschi_auto/47cda45b-9d99-4b7e-acbe-efbfa1b7650f/AlB2/Dir_lammps
['Al', 'B']
elements: ['Al', 'B']
counts: [54, 108]
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 /data/qhong7/qhong7/sluschi_auto/47cda45b-9d99-4b7e-acbe-efbfa1b7650f/AlB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/47cda45b-9d99-4b7e-acbe-efbfa1b7650f/AlB2/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        2 |        0 |        2
    2400 |        0 |        1 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2034.07 K
Uncertainty = 10727.22 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2034.0722972999999 10746.614190177394
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 2 0 2
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = -1354.386860
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = 6955.325120
New scale = 1.0425000000000006
==============================
Iteration 2
Current scale = 1.0425000000000006
Pressure = -12082.410690
Step reduced to 0.005
New scale = 1.0375000000000008
==============================
Iteration 3
Current scale = 1.0375000000000008
Pressure = 18953.641570
Step reduced to 0.0025
New scale = 1.0400000000000007
==============================
Iteration 4
Current scale = 1.0400000000000007
Pressure = 4547.434844
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0650000000000004
==============================
Iteration 1
Current scale = 1.0650000000000004
Pressure = -5187.090064
Step reduced to 0.005
New scale = 1.0600000000000005
==============================
Iteration 2
Current scale = 1.0600000000000005
Pressure = 19662.247950
Step reduced to 0.0025
New scale = 1.0625000000000004
==============================
Iteration 3
Current scale = 1.0625000000000004
Pressure = -8444.861580
Step reduced to 0.00125
New scale = 1.0612500000000005
==============================
Iteration 4
Current scale = 1.0612500000000005
Pressure = 13339.449610
Step reduced to 0.000625
New scale = 1.0618750000000006
==============================
Iteration 5
Current scale = 1.0618750000000006
Pressure = 32603.381390
New scale = 1.0625000000000007
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0625000000000007
==============================
Iteration 1
Current scale = 1.0625000000000007
Pressure = 1789.159360
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0625000000000007
==============================
Iteration 1
Current scale = 1.0625000000000007
Pressure = 9200.256000
New scale = 1.0725000000000007
==============================
Iteration 2
Current scale = 1.0725000000000007
/data/qhong7/qhong7/sluschi_auto/47cda45b-9d99-4b7e-acbe-efbfa1b7650f/AlB2/Dir_lammps
['Al', 'B']
elements: ['Al', 'B']
counts: [54, 108]
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 /data/qhong7/qhong7/sluschi_auto/47cda45b-9d99-4b7e-acbe-efbfa1b7650f/AlB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/47cda45b-9d99-4b7e-acbe-efbfa1b7650f/AlB2/Dir_lammps/summary.out
Collected 11 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 4
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        0 |        3 |        3
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2203.37 K
Uncertainty = 115.96 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2203.5910893723249 116.31497895924844
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 0 3 3
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0625000000000007
==============================
Iteration 1
Current scale = 1.0625000000000007
Pressure = 15296.327220
New scale = 1.0725000000000007
==============================
Iteration 2
Current scale = 1.0725000000000007
Pressure = -12764.527998
Step reduced to 0.005
New scale = 1.0675000000000008
==============================
Iteration 3
Current scale = 1.0675000000000008
Pressure = -9315.058674
New scale = 1.0625000000000009
==============================
Iteration 4
Current scale = 1.0625000000000009
Pressure = 12573.371840
Step reduced to 0.0025
New scale = 1.0650000000000008
==============================
Iteration 5
Current scale = 1.0650000000000008
Pressure = 602.426890
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
Wrote /data/qhong7/qhong7/sluschi_auto/47cda45b-9d99-4b7e-acbe-efbfa1b7650f/AlB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/47cda45b-9d99-4b7e-acbe-efbfa1b7650f/AlB2/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
    2000 |        4 |        0 |        4
    2400 |        0 |        4 |        4
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2197.14 K
Uncertainty = 107.82 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2197.3931507673051 107.67866702931808
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 0 4 4
2800 0 1 1
 current fit
           1   2197.3931507673051        107.67866702931808     
 possibilities:
 current fit
           0   2197.3931507673051        107.67866702931808     
 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  -5.621095         0.129293          1003.347255  9.004591             1384.124065   -0.00000050   down        1.970e-08           Cm (8)
1500/1  -5.528498         0.191162          1483.470480  9.243721             833.399909    0.00000074    up          3.870e-08           P1 (1)
2000/1  -5.449641         0.259587          2014.473565  9.455130             3841.761804   -0.00000429   down        1.290e-07           P1 (1)
2000/2  -5.427963         0.260241          2019.545390  9.573071             -6071.264410  -0.00000434   down        1.210e-07           P1 (1)
2000/3  -5.417439         0.258729          2007.811245  9.576317             1232.689653   -0.00000153   down        3.330e-07           P1 (1)
2000/4  -5.452635         0.254324          1973.629090  9.367536             17423.859200  -0.00000557   down        1.610e-08           P1 (1)
2400/1  -5.000833         0.307623          2387.246410  11.967834            6800.375423   0.00000846    up          1.270e-04           P1 (1)
2400/2  -5.004382         0.305645          2371.895250  11.961389            8069.386230   0.00001006    up          1.460e-04           P1 (1)
2400/3  -5.001903         0.307505          2386.329065  11.963930            7969.463944   0.00000795    up          1.450e-04           P1 (1)
2400/4  -5.003172         0.304256          2361.113390  11.975068            9903.515381   0.00000692    up          1.460e-04           P1 (1)
2800/1  -4.934975         0.359312          2788.366865  12.348843            9164.968156   0.00000792    up          1.940e-04           P1 (1)
500/1   -5.689518         0.064295          498.949048   8.830881             568.435141    0.00000010    up          2.970e-09           Cm (8)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/47cda45b-9d99-4b7e-acbe-efbfa1b7650f/AlB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/47cda45b-9d99-4b7e-acbe-efbfa1b7650f/AlB2/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
    2000 |        4 |        0 |        4
    2400 |        0 |        4 |        4
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2197.15 K
Uncertainty = 107.68 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/47cda45b-9d99-4b7e-acbe-efbfa1b7650f/AlB2/Dir_lammps/cost_table.out
Collected 54 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 54
Total wall time                 = 52:25:13
Total seconds                  = 188713
Total GPU hours                = 52.42
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2197.1481829520926
STD_LMP = 107.68031847136412
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -10.88134028
  PBE_energy_eV_per_atom = -10.87895212
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -10.00599583
  PBE_energy_eV_per_atom = -10.02375420
DH_LMP_raw_PBE = 0.87534444 eV/atom
DH_LMP_PBE = 0.74527824 eV/atom
DH_PBE = 0.72513172 eV/atom
Cp_solid_PBE = 3.40380031e-04 eV/atom/K
Cp_liquid_PBE = 3.09951003e-04 eV/atom/K
Cp_avg_PBE = 3.25165517e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.85519793 eV/atom
MT_PBE = 2137.75441734 K
Submitted POSCAR 
Al1 B2
1.0
   2.9914022700000000   -0.0000000000000000    0.0000000000000000
  -1.4957006399999999    2.5906303199999998   -0.0000000000000000
   0.0000000000000000   -0.0000000000000000    3.2625410000000001
Al B
1 2
direct
  -0.0000000000000000   -0.0000000000000000   -0.0000000000000000 Al
   0.6666670000000000    0.3333330000000000    0.5000000000000000 B
   0.3333330000000000    0.6666670000000000    0.5000000000000000 B

Returned Output Files

No output files have been received yet.