← Back to all jobs

Job 7ddc1275-4227-47bb-9c7a-a8dab62f9889

Job Information

Name
Ni
MLP
Allegro-OAM-L
Materials Project
mp-23
Status
Completed
Worker
dt-login01.delta.ncsa.illinois.edu-1199441
Created
20260601 21:22:27
Updated
20260622 14:33:35

Melting Temperature

uMLIP: 1687 +/- 34 K
Expt Correction: 1895 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:
   4.2561666799999998        0.0000000000000000       -9.8291953900000006     
   9.2216951399999996       -4.0127537599999998        3.6859482899999998     
  -3.5468039000000000       -10.031884399999999       -1.2286494499999998     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.711    10.711    10.711    88.492    91.508    88.492
In UNIT-cell, number of atoms:    1 total:     1
Inverse Matrix is:
   3.4138499991428560E-002   8.0325881770335311E-002  -3.2130352708134129E-002
  -1.4199681067157128E-003  -3.2659386938166890E-002  -8.6618414608582994E-002
  -8.6955322375710895E-002   3.4782128950284354E-002  -1.3912851580113746E-002
In SUPER-cell, number of atoms:  117 total:  117
POSCAR_STRCT atoms = 117
Accepted radius = 11 with 117 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/7ddc1275-4227-47bb-9c7a-a8dab62f9889/Ni/Dir_lammps
['Ni']
elements: ['Ni']
counts: [117]
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 = 16636.678600
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -29115.303800
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -7105.595420
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 16636.679400
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 4460.296685
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 = 56270.525800
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = 7174.574699
New scale = 1.0225000000000002
==============================
Iteration 3
Current scale = 1.0225000000000002
Pressure = -33622.876100
Step reduced to 0.005
New scale = 1.0175000000000003
==============================
Iteration 4
Current scale = 1.0175000000000003
Pressure = -14133.210774
New scale = 1.0125000000000004
==============================
Iteration 5
Current scale = 1.0125000000000004
Pressure = 7172.993535
Step reduced to 0.0025
New scale = 1.0150000000000003
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0150000000000003
==============================
Iteration 1
Current scale = 1.0150000000000003
Pressure = 52707.348200
New scale = 1.0250000000000004
==============================
Iteration 2
Current scale = 1.0250000000000004
Pressure = 14604.286400
New scale = 1.0350000000000004
==============================
Iteration 3
Current scale = 1.0350000000000004
Pressure = -19909.131600
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 4
Current scale = 1.0300000000000005
Pressure = -3607.837614
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 38250.965270
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = 1565.349022
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/7ddc1275-4227-47bb-9c7a-a8dab62f9889/Ni/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7ddc1275-4227-47bb-9c7a-a8dab62f9889/Ni/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 = 7250.11 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7255.9644017034752
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: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = -14825.322840
Step reduced to 0.005
New scale = 1.0350000000000006
==============================
Iteration 2
Current scale = 1.0350000000000006
Pressure = 636.699075
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7ddc1275-4227-47bb-9c7a-a8dab62f9889/Ni/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7ddc1275-4227-47bb-9c7a-a8dab62f9889/Ni/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 = 7273.50 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1539.1992590000000 7286.3525190290175
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: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = -10006.331158
Step reduced to 0.005
New scale = 1.0300000000000007
==============================
Iteration 2
Current scale = 1.0300000000000007
Pressure = 8452.943830
Step reduced to 0.0025
New scale = 1.0325000000000006
==============================
Iteration 3
Current scale = 1.0325000000000006
Pressure = -2321.625780
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7ddc1275-4227-47bb-9c7a-a8dab62f9889/Ni/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7ddc1275-4227-47bb-9c7a-a8dab62f9889/Ni/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 = 7023.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1655.4482070000001 7022.1306887391984
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: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = 811.908040
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1200 ...
Using scale from current temperature folder: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = -5177.911518
Step reduced to 0.005
New scale = 1.0275000000000007
==============================
Iteration 2
Current scale = 1.0275000000000007
Pressure = 6673.436101
Step reduced to 0.0025
New scale = 1.0300000000000007
==============================
Iteration 3
Current scale = 1.0300000000000007
Pressure = 1914.152053
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1300 ...
Using scale from current temperature folder: 1.0300000000000007
==============================
Iteration 1
Current scale = 1.0300000000000007
Pressure = 9022.828410
New scale = 1.0400000000000007
==============================
Iteration 2
Current scale = 1.0400000000000007
Pressure = -25995.740000
Step reduced to 0.005
New scale = 1.0350000000000008
==============================
Iteration 3
Current scale = 1.0350000000000008
Pressure = -13821.734869
New scale = 1.030000000000001
==============================
Iteration 4
Current scale = 1.030000000000001
Pressure = 7265.622084
Step reduced to 0.0025
New scale = 1.0325000000000009
==============================
Iteration 5
Current scale = 1.0325000000000009
Pressure = -2244.178490
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: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = 2385.058032
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = -1418.594957
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = 124.429130
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7ddc1275-4227-47bb-9c7a-a8dab62f9889/Ni/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7ddc1275-4227-47bb-9c7a-a8dab62f9889/Ni/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
    1625 |        4 |        0 |        4
    1750 |        0 |        4 |        4
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1687.30 K
Uncertainty = 33.38 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1687.1173695244336 33.395647388183811
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 4 0 4
1750 0 4 4
2000 0 1 1
 current fit
           1   1687.1173695244336        33.395647388183811     
 possibilities:
 current fit
           0   1687.1173695244336        33.395647388183811     
 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  -5.638755         0.126811          985.261163   11.412982            -5645.510373   0.00000125    up          1.660e-08              
1500/1  -5.565572         0.189673          1473.668270  11.488793            21572.795200   -0.00000374   down        4.910e-09              
1625/1  -5.544364         0.209217          1625.519190  11.586565            19099.349450   -0.00000786   down        1.360e-07              
1625/2  -5.545427         0.210100          1632.380820  11.566178            21685.826950   -0.00000936   down        1.190e-08              
1625/3  -5.543410         0.208365          1618.900635  11.592705            18704.428650   -0.00000594   down        4.730e-08              
1625/4  -5.505860         0.210207          1633.210980  11.802540            6021.350986    -0.00001321   down        1.950e-06              
1750/1  -5.318746         0.223916          1739.727090  12.650690            -9993.629480   0.00000612    up          3.280e-05              
1750/2  -5.316493         0.223704          1738.076875  12.672263            -11342.824005  0.00000612    up          3.650e-05              
1750/3  -5.333979         0.227923          1770.853045  12.535869            -3016.421114   0.00000969    up          3.390e-05              
1750/4  -5.325493         0.225840          1754.670085  12.608284            -8956.076762   0.00000613    up          4.650e-05              
2000/1  -5.253983         0.256790          1995.140860  12.971021            -11073.233577  0.00000650    up          6.380e-05              
500/1   -5.714566         0.064407          500.415294   11.136614            -2416.254622   0.00000000    up          8.560e-09              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/7ddc1275-4227-47bb-9c7a-a8dab62f9889/Ni/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7ddc1275-4227-47bb-9c7a-a8dab62f9889/Ni/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
    1625 |        4 |        0 |        4
    1750 |        0 |        4 |        4
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1687.14 K
Uncertainty = 33.33 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/7ddc1275-4227-47bb-9c7a-a8dab62f9889/Ni/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                 = 13:29:22
Total seconds                  = 48562
Total GPU hours                = 13.49
====================================
Submitted POSCAR 
Ni1
1.0
   2.1280833399999999   -0.0000000000000000    1.2286494299999999
   0.7093607800000000    2.0063768799999999    1.2286494299999999
  -0.0000000000000000   -0.0000000000000000    2.4572988499999999
Ni
1
direct
  -0.0000000000000000   -0.0000000000000000    0.0000000000000000 Ni

Returned Output Files

No output files have been received yet.