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Job 70f7e6de-30cb-47dd-b5b0-87c7227d1c4c

Job Information

Name
Al
MLP
Allegro-OAM-L
Materials Project
mp-134
Status
Completed
Worker
dt-login02.delta.ncsa.illinois.edu-3073610
Created
20260520 19:50:00
Updated
20260622 14:33:30

Melting Temperature

uMLIP: 1062 +/- 34 K
Expt Correction: 1144 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:
   4.9466579999999976        6.9956309999999995        5.7119080000000002     
   2.4733290000000032       -6.9956309999999995        7.1398879999999991     
   9.0688730000000017       -2.3318770000000000       -4.2839339999999995     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.297    10.297    10.297    85.588    87.796    87.796
In UNIT-cell, number of atoms:    1 total:     1
Inverse Matrix is:
   4.2881732509822107E-002   1.5314914579832107E-002   8.2700453789969999E-002
   6.9307334520766525E-002  -6.7141463111605265E-002  -1.9492692526343901E-002
   5.3052359548785441E-002   6.8968067413421069E-002  -4.7747123593906891E-002
In SUPER-cell, number of atoms:   66 total:   66
====================================================================================================
/projects/bhin/hqj/sluschi_auto/70f7e6de-30cb-47dd-b5b0-87c7227d1c4c/Al/Dir_lammps
['Al']
elements: ['Al']
counts: [66]
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 = 14983.409870
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -3408.470093
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 = 27370.195500
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 10219.423940
New scale = 1.03
==============================
Iteration 3
Current scale = 1.03
Pressure = -905.875049
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 29935.737100
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 15923.517930
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = 3500.306089
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 22056.690100
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 10641.403120
New scale = 1.07
==============================
Iteration 3
Current scale = 1.07
Pressure = -2210.250092
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
Wrote /projects/bhin/hqj/sluschi_auto/70f7e6de-30cb-47dd-b5b0-87c7227d1c4c/Al/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/70f7e6de-30cb-47dd-b5b0-87c7227d1c4c/Al/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1007.98 K
Uncertainty = 7597.94 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7605.7615630752944
500 1 0 1
1000 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1250.0000000000000 K
1250, 1250, 1
Adaptive temp step = 100
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 17489.835850
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 5509.481250
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = -7201.045846
Step reduced to 0.005
New scale = 1.0450000000000002
==============================
Iteration 4
Current scale = 1.0450000000000002
Pressure = -857.566680
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/70f7e6de-30cb-47dd-b5b0-87c7227d1c4c/Al/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/70f7e6de-30cb-47dd-b5b0-87c7227d1c4c/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
    1000 |        1 |        0 |        1
    1250 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1007.98 K
Uncertainty = 7621.39 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7603.0053154096076
500 1 0 1
1000 1 0 1
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1125.0000000000000 K
1125, 1125, 1
Adaptive temp step = 100
Start running job (temp, id) 1125 1000 ...
Using closest available scale or default: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = -2562.108905
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/70f7e6de-30cb-47dd-b5b0-87c7227d1c4c/Al/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/70f7e6de-30cb-47dd-b5b0-87c7227d1c4c/Al/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 4
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1125 |        0 |        1 |        1
    1250 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1014.72 K
Uncertainty = 3499.59 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1014.7184720000000 3502.2157589297221
500 1 0 1
1000 1 0 1
1125 0 1 1
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
1000, 1000, 4
Adaptive temp step = 100
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 575.516319
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 1510.516380
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 507.590129
Converged!
Now running full trajectory...
Completed!
==============================
1125, 1125, 4
Adaptive temp step = 100
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = -6806.721718
Step reduced to 0.005
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = 199.996640
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 78.127695
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = -816.831277
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/70f7e6de-30cb-47dd-b5b0-87c7227d1c4c/Al/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/70f7e6de-30cb-47dd-b5b0-87c7227d1c4c/Al/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 7
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        4 |        0 |        4
    1125 |        0 |        4 |        4
    1250 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1061.87 K
Uncertainty = 33.76 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1061.7932165579239 33.909375089501587
500 1 0 1
1000 4 0 4
1125 0 4 4
1250 0 1 1
1500 0 1 1
2000 0 1 1
 current fit
           1   1061.7932165579239        33.909375089501587     
 possibilities:
 current fit
           0   1061.7932165579239        33.909375089501587     
 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  -3.599661         0.127757          995.914192   17.769701            4304.032157   -0.00000504   down        7.020e-08              
1000/2  -3.606452         0.128707          1003.324962  17.679607            5546.140218   -0.00000110   down        1.770e-07              
1000/3  -3.605210         0.127148          991.166232   17.693727            5262.654010   -0.00000218   down        6.850e-08              
1000/4  -3.603723         0.131236          1023.037751  17.734686            4680.941305   -0.00000724   down        4.170e-07              
1125/1  -3.462243         0.141858          1105.837335  19.652669            -1611.225489  0.00000397    up          8.620e-05              
1125/2  -3.462657         0.143397          1117.836415  19.786380            -6613.784265  0.00000237    up          7.320e-05              
1125/3  -3.463659         0.144523          1126.616060  19.786179            -5667.420098  0.00000393    up          8.670e-05              
1125/4  -3.462723         0.142743          1112.739055  19.735460            -4544.224040  0.00000368    up          7.810e-05              
1250/1  -3.439560         0.159379          1242.419590  20.088295            -6016.127445  0.00000290    up          1.070e-04              
1500/1  -3.396123         0.188483          1469.296825  20.662655            -6111.620765  0.00000523    up          1.000e-04              
2000/1  -3.322430         0.254077          1980.628070  21.558810            -585.059968   0.00000450    up          2.670e-04              
500/1   -3.680913         0.063804          497.374121   17.170562            -4452.297885  0.00000122    up          1.620e-07              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/70f7e6de-30cb-47dd-b5b0-87c7227d1c4c/Al/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/70f7e6de-30cb-47dd-b5b0-87c7227d1c4c/Al/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 7
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        4 |        0 |        4
    1125 |        0 |        4 |        4
    1250 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1062.01 K
Uncertainty = 33.86 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/70f7e6de-30cb-47dd-b5b0-87c7227d1c4c/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                 = 4:14:17
Total seconds                  = 15257
Total GPU hours                = 4.24
====================================
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.