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Job cd68673a-7ca1-4c22-9b12-1b51e84a280b

Job Information

Name
Pt
MLP
Allegro-OAM-L
Space group
Fm-3m (225)
Materials Project
mp-126
Status
Completed
Worker
sc020-1460381
Created
20260719 10:30:01
Updated
20260813 15:45:56

Melting Temperature

uMLIP: 1562 +/- 34 K
PBE Correction: 1614 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:
   6.4391363200000002        4.5531590800000004       -8.3646815399999994     
  -6.4391383199999996        9.1063181600000007        0.0000000000000000     
   6.4391363200000002        4.5531590800000004        8.3646856199999995     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.496    11.153    11.496    90.000    93.372    90.000
In UNIT-cell, number of atoms:    1 total:     1
Inverse Matrix is:
   5.1766784169637342E-002  -5.1766771544627332E-002   5.1766758919617316E-002
   3.6604638427203948E-002   7.3209236261113086E-002   3.6604620572746341E-002
  -5.9775124213365650E-002   0.0000000000000000        5.9775124213365650E-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/cd68673a-7ca1-4c22-9b12-1b51e84a280b/Pt/Dir_lammps
['Pt']
elements: ['Pt']
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 = -18132.956300
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 9179.708753
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = -4784.751480
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9974999999999999
==============================
Iteration 1
Current scale = 0.9974999999999999
Pressure = 46383.748400
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -6343.709470
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = 18898.567633
Step reduced to 0.0025
New scale = 1.005
==============================
Iteration 4
Current scale = 1.005
Pressure = 4887.184630
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.005
==============================
Iteration 1
Current scale = 1.005
Pressure = 54606.069900
New scale = 1.015
==============================
Iteration 2
Current scale = 1.015
Pressure = 4986.447321
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.015
==============================
Iteration 1
Current scale = 1.015
Pressure = 53039.477930
New scale = 1.025
==============================
Iteration 2
Current scale = 1.025
Pressure = 6902.396910
New scale = 1.035
==============================
Iteration 3
Current scale = 1.035
Pressure = -28615.384840
Step reduced to 0.005
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = -9007.357020
New scale = 1.0250000000000001
==============================
Iteration 5
Current scale = 1.0250000000000001
Pressure = 6923.525020
Step reduced to 0.0025
New scale = 1.0275
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/cd68673a-7ca1-4c22-9b12-1b51e84a280b/Pt/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cd68673a-7ca1-4c22-9b12-1b51e84a280b/Pt/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 1
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1514.74 K
Uncertainty = 7267.45 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7250.5485037319313
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = -12384.002657
Step reduced to 0.005
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = 6061.120204
Step reduced to 0.0025
New scale = 1.0250000000000001
==============================
Iteration 3
Current scale = 1.0250000000000001
Pressure = -3108.804077
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/cd68673a-7ca1-4c22-9b12-1b51e84a280b/Pt/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cd68673a-7ca1-4c22-9b12-1b51e84a280b/Pt/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1539.20 K
Uncertainty = 7267.80 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1539.1992590000000 7275.2778038134347
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1625.0000000000000 K
1625, 1625, 1
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1000 ...
Using closest available scale or default: 1.015
==============================
Iteration 1
Current scale = 1.015
Pressure = 30188.132650
New scale = 1.025
==============================
Iteration 2
Current scale = 1.025
Pressure = -15194.548580
Step reduced to 0.005
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 6107.426790
Step reduced to 0.0025
New scale = 1.0225
==============================
Iteration 4
Current scale = 1.0225
Pressure = -5155.748350
Step reduced to 0.00125
New scale = 1.02125
==============================
Iteration 5
Current scale = 1.02125
Pressure = 262.025029
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/cd68673a-7ca1-4c22-9b12-1b51e84a280b/Pt/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cd68673a-7ca1-4c22-9b12-1b51e84a280b/Pt/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
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1625 |        0 |        1 |        1
    1750 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1538.83 K
Uncertainty = 7287.04 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1538.8273520000000 7298.3212712018703
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 0 1 1
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
1500, 1500, 4
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.015
==============================
Iteration 1
Current scale = 1.015
Pressure = 9615.460480
New scale = 1.025
==============================
Iteration 2
Current scale = 1.025
Pressure = -26878.980360
Step reduced to 0.005
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = -8021.123290
New scale = 1.0150000000000001
==============================
Iteration 4
Current scale = 1.0150000000000001
Pressure = 9615.384210
Step reduced to 0.0025
New scale = 1.0175
==============================
Iteration 5
Current scale = 1.0175
Pressure = 1519.502292
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.0175
==============================
Iteration 1
Current scale = 1.0175
Pressure = -772.563552
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 1.0175
==============================
Iteration 1
Current scale = 1.0175
Pressure = 4835.918490
Converged!
Now running full trajectory...
Completed!
==============================
1625, 1625, 4
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1100 ...
Using scale from current temperature folder: 1.02125
==============================
Iteration 1
Current scale = 1.02125
Pressure = -2255.529616
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1200 ...
Using scale from current temperature folder: 1.02125
==============================
Iteration 1
Current scale = 1.02125
Pressure = -1742.746030
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1300 ...
Using scale from current temperature folder: 1.02125
==============================
Iteration 1
Current scale = 1.02125
Pressure = -6284.519520
Step reduced to 0.005
New scale = 1.01625
==============================
Iteration 2
Current scale = 1.01625
Pressure = 13541.699810
Step reduced to 0.0025
New scale = 1.01875
==============================
Iteration 3
Current scale = 1.01875
Pressure = 3139.330421
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/cd68673a-7ca1-4c22-9b12-1b51e84a280b/Pt/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cd68673a-7ca1-4c22-9b12-1b51e84a280b/Pt/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
    1000 |        1 |        0 |        1
    1500 |        4 |        0 |        4
    1625 |        0 |        4 |        4
    1750 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1562.01 K
Uncertainty = 33.39 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1561.9444786661932 33.422526453065693
500 1 0 1
1000 1 0 1
1500 4 0 4
1625 0 4 4
1750 0 1 1
2000 0 1 1
 current fit
           1   1561.9444786661932        33.422526453065693     
 possibilities:
 current fit
           0   1561.9444786661932        33.422526453065693     
 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  -5.913221         0.128984          1003.091136  16.379493            -10641.087885  0.00000179    up          6.870e-08           P1 (1)
1500/1  -5.837137         0.193385          1503.921010  16.540317            13112.202955   -0.00000646   down        1.980e-07           P1 (1)
1500/2  -5.839509         0.195849          1523.084240  16.536260            12177.602835   -0.00000964   down        3.480e-07           P1 (1)
1500/3  -5.838028         0.193160          1502.177860  16.539682            11751.495660   -0.00000689   down        1.840e-07           P1 (1)
1500/4  -5.743939         0.195006          1516.529455  17.114045            1360.752808    -0.00000625   down        1.730e-06           P1 (1)
1625/1  -5.615256         0.206863          1608.738590  18.047303            -9304.478991   0.00000902    up          3.270e-05           P1 (1)
1625/2  -5.614473         0.208130          1618.593505  18.011749            -1365.979656   0.00001176    up          2.250e-05           P1 (1)
1625/3  -5.615470         0.205627          1599.127195  18.002842            -4790.397250   0.00001151    up          1.710e-05           P1 (1)
1625/4  -5.614333         0.210955          1640.565495  18.080938            -12129.152300  0.00000677    up          3.090e-05           P1 (1)
1750/1  -5.594912         0.226792          1763.723490  18.223927            -16629.930595  0.00000586    up          4.380e-05           P1 (1)
2000/1  -5.539500         0.256637          1995.828535  18.665608            -20169.223750  0.00000816    up          5.220e-05           P1 (1)
500/1   -5.991499         0.064074          498.295138   16.036313            -2380.319038   0.00000001    up          1.870e-08           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/cd68673a-7ca1-4c22-9b12-1b51e84a280b/Pt/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cd68673a-7ca1-4c22-9b12-1b51e84a280b/Pt/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
    1000 |        1 |        0 |        1
    1500 |        4 |        0 |        4
    1625 |        0 |        4 |        4
    1750 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1561.88 K
Uncertainty = 33.47 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/cd68673a-7ca1-4c22-9b12-1b51e84a280b/Pt/Dir_lammps/cost_table.out
Collected 46 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 46
Total wall time                 = 5:40:02
Total seconds                  = 20402
Total GPU hours                = 5.67
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 1561.876712095682
STD_LMP = 33.46780091187154
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -5.80579766
  PBE_energy_eV_per_atom = -5.86513219
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -5.61420352
  PBE_energy_eV_per_atom = -5.66798256
DH_LMP_raw_PBE = 0.19159414 eV/atom
DH_LMP_PBE = 0.16703454 eV/atom
DH_PBE = 0.17259003 eV/atom
Cp_solid_PBE = 1.82914844e-04 eV/atom/K
Cp_liquid_PBE = 2.10038690e-04 eV/atom/K
Cp_avg_PBE = 1.96476767e-04 eV/atom/K
DeltaT_PBE = 125.00 K
DH_raw_PBE = 0.19714963 eV/atom
MT_PBE = 1613.82397972 K
Submitted POSCAR 
Pt1
1.0
   2.4146763700000000   -0.0000000000000000    1.3941144400000001
   0.8048917900000000    2.2765795400000002    1.3941144400000001
   0.0000000000000000    0.0000000000000000    2.7882278600000001
Pt
1
direct
  -0.0000000000000000    0.0000000000000000   -0.0000000000000000 Pt

Returned Output Files

No output files have been received yet.