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Job 4ca7e340-f9f8-4b8c-860e-b2b190226e05

Job Information

Name
Al
MLP
Allegro-OAM-L
Materials Project
mp-134
Status
Completed
Worker
dt-login02.delta.ncsa.illinois.edu-3997911
Created
20260519 13:58:57
Updated
20260622 14:33:18

Melting Temperature

uMLIP: 937 +/- 35 K
Expt Correction: 1019 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)
=======================================================================================================
*** Generate a supercell from the current unitcell ***
The supercell is:
   5.7711009999999963        9.3275079999999999        7.1398850000000005     
   6.5955440000000038       -9.3275079999999999        5.7119099999999996     
   9.8933160000000004        0.0000000000000000       -8.5678669999999997     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    13.088    12.772    13.088    84.400    91.364    92.797
In UNIT-cell, number of atoms:    1 total:     1
Inverse Matrix is:
   3.6755770109853855E-002   3.6755770109853855E-002   5.5133631570024280E-002
   5.1980501269756993E-002  -5.5229270086107833E-002   6.4975543167136874E-003
   4.2441887639028349E-002   4.2441887639028349E-002  -5.3052359548785434E-002
In SUPER-cell, number of atoms:  132 total:  132
====================================================================================================
/projects/bhin/hqj/sluschi_auto/4ca7e340-f9f8-4b8c-860e-b2b190226e05/Al/Dir_lammps
['Al']
elements: ['Al']
counts: [132]
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 24628.226000
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 6760.322530
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = -9201.749490
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 4
Current scale = 1.0150000000000001
Pressure = -1582.007795
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 30283.267700
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 12948.955750
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = 217.341621
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 16859.536650
New scale = 1.0450000000000002
==============================
Iteration 2
Current scale = 1.0450000000000002
Pressure = 5878.825980
New scale = 1.0550000000000002
==============================
Iteration 3
Current scale = 1.0550000000000002
Pressure = -4106.586321
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0550000000000002
==============================
Iteration 1
Current scale = 1.0550000000000002
Pressure = 16874.049810
New scale = 1.0650000000000002
==============================
Iteration 2
Current scale = 1.0650000000000002
Pressure = 4385.211310
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
Wrote /projects/bhin/hqj/sluschi_auto/4ca7e340-f9f8-4b8c-860e-b2b190226e05/Al/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4ca7e340-f9f8-4b8c-860e-b2b190226e05/Al/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 3
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 507.78 K
Uncertainty = 8280.21 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8279.6849804135727
500 1 0 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 750.00000000000000 K
750, 750, 1
Adaptive temp step = 100
Start running job (temp, id) 750 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 16545.074100
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 2094.619229
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4ca7e340-f9f8-4b8c-860e-b2b190226e05/Al/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4ca7e340-f9f8-4b8c-860e-b2b190226e05/Al/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 3
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
     750 |        1 |        0 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 759.09 K
Uncertainty = 8242.84 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 759.09489150000002 8252.4643430598171
500 1 0 1
750 1 0 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 875.00000000000000 K
875, 875, 1
Adaptive temp step = 100
Start running job (temp, id) 875 1000 ...
Using closest available scale or default: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 4307.664790
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4ca7e340-f9f8-4b8c-860e-b2b190226e05/Al/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4ca7e340-f9f8-4b8c-860e-b2b190226e05/Al/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 3
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
     750 |        1 |        0 |        1
     875 |        1 |        0 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 896.41 K
Uncertainty = 7543.26 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 896.40593000000001 7559.9702732786036
500 1 0 1
750 1 0 1
875 1 0 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
875, 875, 4
Adaptive temp step = 100
Start running job (temp, id) 875 1100 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 5598.298430
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = -8178.033300
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = -2193.569390
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1200 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -3399.734008
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1300 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -445.411984
Converged!
Now running full trajectory...
Completed!
==============================
1000, 1000, 4
Adaptive temp step = 100
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -2177.157227
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 221.895455
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -2728.355934
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4ca7e340-f9f8-4b8c-860e-b2b190226e05/Al/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4ca7e340-f9f8-4b8c-860e-b2b190226e05/Al/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 6
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
     750 |        1 |        0 |        1
     875 |        4 |        0 |        4
    1000 |        0 |        4 |        4
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 937.20 K
Uncertainty = 34.15 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 937.17795546666684 34.140821952994735
500 1 0 1
750 1 0 1
875 4 0 4
1000 0 4 4
1500 0 1 1
2000 0 1 1
 current fit
           1   937.17795546666684        34.140821952994735     
 possibilities:
 current fit
           0   937.17795546666684        34.140821952994735     
 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  -3.513327         0.128421          997.287210   18.824357            4160.725681   0.00000372    up          2.960e-05              
1000/2  -3.487439         0.127649          991.290594   19.403466            -4263.966675  0.00000450    up          7.000e-05              
1000/3  -3.485538         0.129616          1006.568152  19.463715            -4670.523288  0.00000394    up          7.160e-05              
1000/4  -3.484348         0.127113          987.130939   19.473882            -4703.369385  0.00000405    up          9.750e-05              
1500/1  -3.400283         0.193671          1504.003370  20.545728            -3730.742887  0.00000371    up          1.530e-04              
2000/1  -3.324523         0.256416          1991.265115  21.579806            -2308.123906  0.00000561    up          2.480e-04              
500/1   -3.679983         0.063565          493.631300   17.199833            -5372.999961  0.00000106    up          1.100e-07              
750/1   -3.647490         0.096672          750.729020   17.218828            7300.767725   -0.00000823   down        1.860e-07              
875/1   -3.628277         0.113939          884.821855   17.398677            7876.454050   -0.00000626   down        1.450e-07              
875/2   -3.624564         0.114980          892.907914   17.559345            3044.197690   -0.00001094   down        3.340e-08              
875/3   -3.626072         0.115573          897.512115   17.529004            3558.538819   -0.00001040   down        2.990e-07              
875/4   -3.615040         0.112803          876.000209   17.825243            -4219.668437  -0.00000958   down        5.680e-07              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/4ca7e340-f9f8-4b8c-860e-b2b190226e05/Al/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4ca7e340-f9f8-4b8c-860e-b2b190226e05/Al/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 6
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
     750 |        1 |        0 |        1
     875 |        4 |        0 |        4
    1000 |        0 |        4 |        4
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 937.18 K
Uncertainty = 34.06 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/4ca7e340-f9f8-4b8c-860e-b2b190226e05/Al/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                 = 8:38:19
Total seconds                  = 31099
Total GPU hours                = 8.64
====================================
Submitted POSCAR 
Al1
1.0
   2.4733290000000001    0.0000000000000000    1.4279770000000001
   0.8244429999999990    2.3318770000000000    1.4279770000000001
   0.0000000000000000    0.0000000000000000    2.8559549999999998
Al
1
direct
   0.0000000000000000    0.0000000000000000    0.0000000000000000 Al

Returned Output Files

No output files have been received yet.