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Job 77db8fdc-d7a6-4322-bab8-12e79e0595e0

Job Information

Name
Al
MLP
PET-MAD-S-v1.5
Space group
Space group: tol=0.02: P1 (1) tol=0.05: P1 (1) tol=0.1: P1 (1) tol=0.2: None tol=0.5: None tol=1.0: None Symmetrized lattice: [[1.19774486e+01 0.00000000e+00 0.00000000e+00] [7.54669828e-16 1.23246936e+01 0.00000000e+00] [1.55513040e-15 1.55513040e-15 2.53972068e+01]]
Materials Project
mp-134
Status
Completed
Worker
sol-login05-1880255
Created
20260529 15:43:23
Updated
20260622 14:33:32

Melting Temperature

uMLIP: 1062 +/- 34 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:
   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
POSCAR_STRCT atoms = 96
Accepted radius = 11 with 96 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/77db8fdc-d7a6-4322-bab8-12e79e0595e0/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
500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 4026.747140
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 42543.598000
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 27450.851000
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 6305.639470
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = -3761.642903
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 19870.664680
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 7002.229499
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = -4926.009140
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 12499.728150
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 3387.026380
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/77db8fdc-d7a6-4322-bab8-12e79e0595e0/Al/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/77db8fdc-d7a6-4322-bab8-12e79e0595e0/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 = 7616.42 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7579.9060243280210
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
1250
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 6243.565570
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = -5446.679698
Step reduced to 0.005
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = 1492.054517
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/77db8fdc-d7a6-4322-bab8-12e79e0595e0/Al/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/77db8fdc-d7a6-4322-bab8-12e79e0595e0/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 = 7623.47 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7613.8409991526642
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
1125
Start running job (temp, id) 1125 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -1077.014558
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/77db8fdc-d7a6-4322-bab8-12e79e0595e0/Al/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/77db8fdc-d7a6-4322-bab8-12e79e0595e0/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 = 3497.98 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1014.7184720000000 3491.9431361806096
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
1000
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -6332.361600
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 2960.180980
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 568.419715
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -564.253313
Converged!
Now running full trajectory...
Completed!
==============================
1125, 1125, 4
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -2876.466125
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 680.670476
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 1985.391642
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/77db8fdc-d7a6-4322-bab8-12e79e0595e0/Al/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/77db8fdc-d7a6-4322-bab8-12e79e0595e0/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          = 1062.04 K
Uncertainty = 33.81 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1061.8670367501688 33.847895284644856
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   1061.8670367501688        33.847895284644856     
 possibilities:
 current fit
           0   1061.8670367501688        33.847895284644856     
 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  -3.970643         0.128625          1000.299298  16.895660            11499.300575  -0.00001019   down        4.790e-08           P1 (1)
1000/2  -3.976940         0.131826          1025.190959  16.820964            13182.713400  -0.00000674   down        1.190e-07                 
1000/3  -3.957611         0.132597          1031.187705  17.370753            -5633.148118  -0.00001438   down        2.900e-07           P1 (1)
1000/4  -3.976053         0.132422          1029.826763  16.864315            11533.975380  -0.00000764   down        7.350e-08           P1 (1)
1125/1  -3.799553         0.144570          1124.297240  19.231484            -7920.116475  0.00000425    up          8.310e-05           P1 (1)
1125/2  -3.805821         0.144012          1119.959370  19.053350            -3942.490320  0.00000512    up          5.680e-05           P1 (1)
1125/3  -3.804420         0.143816          1118.430680  19.057185            -4265.685026  0.00000565    up          5.540e-05           P1 (1)
1125/4  -3.794261         0.141901          1103.544325  19.231719            -5595.393819  0.00000675    up          6.710e-05           P1 (1)
1250/1  -3.773295         0.157344          1223.637635  19.494028            -6406.626785  0.00000555    up          8.360e-05           P1 (1)
1500/1  -3.733995         0.192825          1499.571635  19.922914            -2520.275962  0.00000390    up          1.600e-04           P1 (1)
2000/1  -3.646631         0.253345          1970.226630  21.115708            -2260.619348  0.00000652    up          2.520e-04           P1 (1)
500/1   -4.043757         0.064163          498.982656   16.592621            -2827.253397  0.00000007    up          1.280e-08           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/77db8fdc-d7a6-4322-bab8-12e79e0595e0/Al/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/77db8fdc-d7a6-4322-bab8-12e79e0595e0/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 = 33.73 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/77db8fdc-d7a6-4322-bab8-12e79e0595e0/Al/Dir_lammps/cost_table.out
Collected 33 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 33
Total wall time                 = 3:53:12
Total seconds                  = 13992
Total GPU hours                = 3.89
====================================
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.