← Back to all jobs

Job cc325302-e035-4558-9c38-3f2c6e67417f

Job Information

Name
Al
MLP
Allegro-OAM-L
Materials Project
mp-134
Status
Completed
Worker
dt-login02.delta.ncsa.illinois.edu-3073610
Created
20260520 19:49:37
Updated
20260622 14:34:04

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:
   6.5955439999999985        4.6637540000000000       -8.5678669999999997     
  -6.5955440000000038        9.3275079999999999        0.0000000000000000     
   6.5955439999999985        4.6637540000000000        8.5678629999999991     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.775    11.424    11.775    90.000    93.372    90.000
In UNIT-cell, number of atoms:    1 total:     1
Inverse Matrix is:
   5.0539160306292553E-002  -5.0539172103670808E-002   5.0539183901049056E-002
   3.5736582109949004E-002   7.1473180903909875E-002   3.5736598793960926E-002
  -5.8357595503663991E-002   0.0000000000000000        5.8357595503663991E-002
In SUPER-cell, number of atoms:   96 total:   96
====================================================================================================
/projects/bhin/hqj/sluschi_auto/cc325302-e035-4558-9c38-3f2c6e67417f/Al/Dir_lammps
['Al']
elements: ['Al']
counts: [96]
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 = 12503.690590
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -5160.519164
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 3662.113600
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 46653.343100
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = 29092.954300
New scale = 1.0250000000000001
==============================
Iteration 3
Current scale = 1.0250000000000001
Pressure = 13370.108060
New scale = 1.0350000000000001
==============================
Iteration 4
Current scale = 1.0350000000000001
Pressure = -1964.844793
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 = 18540.606110
New scale = 1.0450000000000002
==============================
Iteration 2
Current scale = 1.0450000000000002
Pressure = 6870.807398
New scale = 1.0550000000000002
==============================
Iteration 3
Current scale = 1.0550000000000002
Pressure = -1067.135810
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 = 12976.666120
New scale = 1.0650000000000002
==============================
Iteration 2
Current scale = 1.0650000000000002
Pressure = 4016.792100
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
Wrote /projects/bhin/hqj/sluschi_auto/cc325302-e035-4558-9c38-3f2c6e67417f/Al/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cc325302-e035-4558-9c38-3f2c6e67417f/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 = 8277.95 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8271.2318894581658
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: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 36328.180400
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = 18336.593600
New scale = 1.0250000000000001
==============================
Iteration 3
Current scale = 1.0250000000000001
Pressure = 1800.222184
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/cc325302-e035-4558-9c38-3f2c6e67417f/Al/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cc325302-e035-4558-9c38-3f2c6e67417f/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 = 8240.90 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 759.09489150000002 8257.2174160694576
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 = 7359.157742
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = -6797.166890
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = -349.035961
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/cc325302-e035-4558-9c38-3f2c6e67417f/Al/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cc325302-e035-4558-9c38-3f2c6e67417f/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 = 7545.51 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 896.40593000000001 7561.9719935022895
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 = -516.285833
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 = -945.868850
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 = 144.615356
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 = 3615.263576
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 = -2831.541790
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 = 254.553193
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/cc325302-e035-4558-9c38-3f2c6e67417f/Al/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cc325302-e035-4558-9c38-3f2c6e67417f/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          = 936.93 K
Uncertainty = 34.14 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 936.80080847965792 34.132461989514034
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   936.80080847965792        34.132461989514034     
 possibilities:
 current fit
           0   936.80080847965792        34.132461989514034     
 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  -3.491494         0.130058          1011.443251  19.381671            -5149.426095  0.00000297    up          7.750e-05              
1000/2  -3.488406         0.128970          1002.978154  19.420914            -4412.920604  0.00000371    up          5.940e-05              
1000/3  -3.487291         0.128788          1001.564543  19.462725            -6081.863225  0.00000323    up          8.420e-05              
1000/4  -3.484528         0.129085          1003.873575  19.501659            -5536.219230  0.00000340    up          8.540e-05              
1500/1  -3.397496         0.188914          1469.154175  20.546780            -3354.797180  0.00000464    up          1.590e-04              
2000/1  -3.323886         0.254487          1979.103965  21.588551            -2725.588248  0.00000608    up          2.330e-04              
500/1   -3.683361         0.064827          504.145985   17.067429            -979.532785   0.00000001    up          9.870e-09              
750/1   -3.651460         0.096885          753.461143   17.060331            12496.403500  -0.00000522   down        6.690e-08              
875/1   -3.630182         0.111907          870.280697   17.326119            10063.092710  -0.00000308   down        3.960e-10              
875/2   -3.630610         0.112551          875.290753   17.329968            9842.637120   -0.00000406   down        3.320e-08              
875/3   -3.628561         0.112526          875.097889   17.330223            10555.579250  -0.00000730   down        1.620e-07              
875/4   -3.628900         0.114388          889.580537   17.409890            7236.049445   -0.00000826   down        1.310e-07              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/cc325302-e035-4558-9c38-3f2c6e67417f/Al/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cc325302-e035-4558-9c38-3f2c6e67417f/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          = 937.07 K
Uncertainty = 34.09 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/cc325302-e035-4558-9c38-3f2c6e67417f/Al/Dir_lammps/cost_table.out
Collected 36 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 36
Total wall time                 = 6:11:59
Total seconds                  = 22319
Total GPU hours                = 6.20
====================================
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.