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Job 1801eb91-e938-4064-8798-67a6998f95c3

Job Information

Name
Al
MLP
Allegro-OAM-L
Materials Project
mp-134
Status
Completed
Worker
dt-login02.delta.ncsa.illinois.edu-3997911
Created
20260519 10:24:01
Updated
20260622 14:32:55

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:
   0.0000000000000000        0.0000000000000000       -14.279774999999999     
  -6.2172489379008766E-015   13.991261999999999       -2.0000000002795559E-006
   14.839974000000002        0.0000000000000000       -2.9999999995311555E-006
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    14.280    13.991    14.840    90.000    90.000    90.000
In UNIT-cell, number of atoms:    1 total:     1
Inverse Matrix is:
  -1.4156853898824726E-008   0.0000000000000000        6.7385562804894397E-002
  -1.0010407154720620E-008   7.1473180903909889E-002   2.9943890606764600E-017
  -7.0029114604396786E-002   0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:  180 total:  180
====================================================================================================
/projects/bhin/hqj/sluschi_auto/1801eb91-e938-4064-8798-67a6998f95c3/Al/Dir_lammps
['Al']
elements: ['Al']
counts: [180]
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 = 20177.704690
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 2293.877881
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 37954.861600
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 19770.790300
New scale = 1.03
==============================
Iteration 3
Current scale = 1.03
Pressure = 5560.040630
New scale = 1.04
==============================
Iteration 4
Current scale = 1.04
Pressure = -7553.498520
Step reduced to 0.005
New scale = 1.0350000000000001
==============================
Iteration 5
Current scale = 1.0350000000000001
Pressure = -1835.313651
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 = 20338.076620
New scale = 1.0450000000000002
==============================
Iteration 2
Current scale = 1.0450000000000002
Pressure = 8351.943660
New scale = 1.0550000000000002
==============================
Iteration 3
Current scale = 1.0550000000000002
Pressure = -4853.141510
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 = 12554.099480
New scale = 1.0650000000000002
==============================
Iteration 2
Current scale = 1.0650000000000002
Pressure = 2952.554340
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
Wrote /projects/bhin/hqj/sluschi_auto/1801eb91-e938-4064-8798-67a6998f95c3/Al/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1801eb91-e938-4064-8798-67a6998f95c3/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 = 8291.15 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8292.9344212067808
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: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 24783.503600
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 7997.178480
New scale = 1.03
==============================
Iteration 3
Current scale = 1.03
Pressure = -6774.246470
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 4
Current scale = 1.0250000000000001
Pressure = -326.162173
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/1801eb91-e938-4064-8798-67a6998f95c3/Al/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1801eb91-e938-4064-8798-67a6998f95c3/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 = 8275.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 759.09489150000002 8257.8885929262942
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 = 5499.695568
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = -7727.969430
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = -1520.838794
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/1801eb91-e938-4064-8798-67a6998f95c3/Al/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1801eb91-e938-4064-8798-67a6998f95c3/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 = 7549.76 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 896.40593000000001 7586.5126708261723
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: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -3683.621127
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 = -2783.757587
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 = -2708.299072
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 = -2511.786808
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 = -881.878769
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 = -2434.988646
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/1801eb91-e938-4064-8798-67a6998f95c3/Al/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1801eb91-e938-4064-8798-67a6998f95c3/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          = 937.11 K
Uncertainty = 34.11 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 936.86369041331704 34.136035134481354
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   936.86369041331704        34.136035134481354     
 possibilities:
 current fit
           0   936.86369041331704        34.136035134481354     
 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  -3.487956         0.128256          994.994686   19.425105            -5447.458350  0.00000290    up          7.390e-05              
1000/2  -3.487809         0.129875          1007.556769  19.405304            -3989.042160  0.00000411    up          7.510e-05              
1000/3  -3.502916         0.128146          994.138336   18.932077            4793.123970   0.00000645    up          4.870e-05              
1000/4  -3.486457         0.128102          993.804026   19.466229            -5814.401100  0.00000411    up          7.430e-05              
1500/1  -3.401461         0.193022          1497.445570  20.536377            -3654.151229  0.00000402    up          1.250e-04              
2000/1  -3.324683         0.255705          1983.732905  21.595634            -2728.758209  0.00000594    up          2.770e-04              
500/1   -3.681395         0.063901          495.738290   17.129516            -2916.551141  0.00000072    up          4.020e-08              
750/1   -3.644677         0.097819          758.867108   17.341570            3449.274857   -0.00001027   down        1.340e-07              
875/1   -3.601144         0.113206          878.236159   18.036017            -6157.842130  -0.00000855   down        1.180e-07              
875/2   -3.617627         0.111864          867.828451   17.504099            7887.100305   -0.00000482   down        5.130e-07              
875/3   -3.623141         0.114592          888.989307   17.587494            2342.333484   -0.00000887   down        1.750e-07              
875/4   -3.627836         0.112622          873.707798   17.370277            9066.353640   -0.00000619   down        1.980e-07              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/1801eb91-e938-4064-8798-67a6998f95c3/Al/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1801eb91-e938-4064-8798-67a6998f95c3/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          = 937.17 K
Uncertainty = 34.17 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/1801eb91-e938-4064-8798-67a6998f95c3/Al/Dir_lammps/cost_table.out
Collected 37 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 37
Total wall time                 = 15:46:35
Total seconds                  = 56795
Total GPU hours                = 15.78
====================================
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.