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Job 6d02d4d7-c10a-47a3-875f-e9f15eb2301c

Job Information

Name
Al
MLP
CHGNet-0.3.0
Space group
Fm-3m (225)
Materials Project
mp-134
Status
Completed
Worker
sc031-726093
Created
20260531 23:11:38
Updated
20260622 14:33:29

Melting Temperature

uMLIP: 520 +/- 39 K
PBE Correction: 1090 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/6d02d4d7-c10a-47a3-875f-e9f15eb2301c/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 = 39480.902000
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 19956.131800
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 4091.744930
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 26515.843800
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 13104.825510
New scale = 1.04
==============================
Iteration 3
Current scale = 1.04
Pressure = -483.372002
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 21992.676760
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = 9979.210230
New scale = 1.06
==============================
Iteration 3
Current scale = 1.06
Pressure = -1175.805147
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 13957.532140
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = 2105.853420
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/6d02d4d7-c10a-47a3-875f-e9f15eb2301c/Al/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6d02d4d7-c10a-47a3-875f-e9f15eb2301c/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 = 8278.40 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8257.3097824534598
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
750
Start running job (temp, id) 750 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 15388.553200
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 1277.183386
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/6d02d4d7-c10a-47a3-875f-e9f15eb2301c/Al/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6d02d4d7-c10a-47a3-875f-e9f15eb2301c/Al/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 4
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
     750 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 506.77 K
Uncertainty = 3019.89 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 506.76979158600000 3014.1480585913032
500 1 0 1
750 0 1 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 625.00000000000000 K
625, 625, 1
Adaptive temp step = 100
625
Start running job (temp, id) 625 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -5232.574710
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 3085.607528
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/6d02d4d7-c10a-47a3-875f-e9f15eb2301c/Al/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6d02d4d7-c10a-47a3-875f-e9f15eb2301c/Al/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
     625 |        0 |        1 |        1
     750 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 507.08 K
Uncertainty = 2217.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.07956951500006 2218.6004556370735
500 1 0 1
625 0 1 1
750 0 1 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 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
500, 500, 4
Adaptive temp step = 100
500
Start running job (temp, id) 500 1100 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 4469.549730
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1200 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 4701.621560
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1300 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 4903.623660
Converged!
Now running full trajectory...
Completed!
==============================
625, 625, 4
Adaptive temp step = 100
625
Start running job (temp, id) 625 1100 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 4077.102064
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1200 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 1166.080240
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1300 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 3596.750872
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/6d02d4d7-c10a-47a3-875f-e9f15eb2301c/Al/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6d02d4d7-c10a-47a3-875f-e9f15eb2301c/Al/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 9
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        3 |        1 |        4
     625 |        0 |        4 |        4
     750 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 477.65 K
Uncertainty = 124.93 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 477.98540674631732 124.64669291056909
500 3 1 4
625 0 4 4
750 0 1 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 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 1 MD duplicate(s) at 300.00000000000000 K
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
300, 300, 1
Adaptive temp step = 100
300
Start running job (temp, id) 300 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -8926.341520
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -2360.162217
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/6d02d4d7-c10a-47a3-875f-e9f15eb2301c/Al/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6d02d4d7-c10a-47a3-875f-e9f15eb2301c/Al/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 9
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     300 |        1 |        0 |        1
     500 |        3 |        1 |        4
     625 |        0 |        4 |        4
     750 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 513.84 K
Uncertainty = 52.11 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 514.03115908890152 51.937319527125453
300 1 0 1
500 3 1 4
625 0 4 4
750 0 1 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 300.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 300.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
300, 300, 4
Adaptive temp step = 100
300
Start running job (temp, id) 300 1100 ...
Using scale from current temperature folder: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = -2606.710243
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 300 1200 ...
Using scale from current temperature folder: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = -3876.191360
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 300 1300 ...
Using scale from current temperature folder: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = -3646.451750
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 4
Adaptive temp step = 100
500
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
300, 300, 4
Adaptive temp step = 100
300
500, 500, 4
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/6d02d4d7-c10a-47a3-875f-e9f15eb2301c/Al/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6d02d4d7-c10a-47a3-875f-e9f15eb2301c/Al/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 9
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     300 |        4 |        0 |        4
     500 |        3 |        1 |        4
     625 |        0 |        4 |        4
     750 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 519.72 K
Uncertainty = 38.54 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 519.75321525852178 38.432212402958157
300 4 0 4
500 3 1 4
625 0 4 4
750 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
 current fit
           1   519.75321525852178        38.432212402958157     
 possibilities:
 current fit
           0   519.75321525852178        38.432212402958157     
 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  -3.502387         0.128779          1001.495340  19.730909            -3726.573352  0.00000111    up          8.180e-05           P1 (1)
1500/1  -3.418264         0.190337          1480.218890  21.040240            -1787.548987  0.00000382    up          1.940e-04           P1 (1)
2000/1  -3.344261         0.255455          1986.632185  22.266980            -2101.092617  0.00000591    up          2.120e-04           P1 (1)
300/1   -3.629916         0.038620          300.344650   17.776874            -2363.261138  0.00000037    up          5.290e-10                 
300/2   -3.630336         0.039270          305.393478   17.783853            -2609.263330  0.00000028    up          2.240e-07                 
300/3   -3.630379         0.038889          302.433797   17.749678            -1648.610607  0.00000032    up          7.660e-08           P1 (1)
300/4   -3.629691         0.038298          297.834198   17.765758            -1851.501987  0.00000042    up          1.340e-07           P1 (1)
500/1   -3.609961         0.064529          501.828663   17.970063            1778.641353   -0.00000378   down        4.180e-07           P1 (1)
500/2   -3.592762         0.064225          499.464478   18.268839            796.412654    -0.00000101   down        5.810e-06           P1 (1)
500/3   -3.610621         0.064941          505.035691   17.985806            887.034702    -0.00000348   down        1.300e-06           P1 (1)
500/4   -3.611339         0.064011          497.800854   17.949834            1874.985251   -0.00000072   down        2.550e-07           P1 (1)
625/1   -3.562999         0.080220          623.861014   18.780087            -1625.066971  0.00000162    up          2.350e-05           P1 (1)
625/2   -3.563829         0.081175          631.282647   18.726919            -367.916402   -0.00000031   down        3.400e-05           P1 (1)
625/3   -3.562019         0.080130          623.156123   18.800833            -2147.593206  0.00000086    up          2.140e-05           P1 (1)
625/4   -3.563519         0.079738          620.108542   18.713254            288.570020    0.00000040    up          2.760e-05           P1 (1)
750/1   -3.544197         0.096749          752.402958   19.078127            -2786.131259  0.00000040    up          4.330e-05           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/6d02d4d7-c10a-47a3-875f-e9f15eb2301c/Al/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6d02d4d7-c10a-47a3-875f-e9f15eb2301c/Al/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 9
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     300 |        4 |        0 |        4
     500 |        3 |        1 |        4
     625 |        0 |        4 |        4
     750 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 519.73 K
Uncertainty = 38.16 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/6d02d4d7-c10a-47a3-875f-e9f15eb2301c/Al/Dir_lammps/cost_table.out
Collected 42 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 16
Total log files (incl. subruns)  = 42
Total wall time                 = 5:42:31
Total seconds                  = 20551
Total GPU hours                = 5.71
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 519.7327948353382
STD_LMP = 38.156296525402865
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -3.61189292
  PBE_energy_eV_per_atom = -3.60432371
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -3.57157408
  PBE_energy_eV_per_atom = -3.53419498
DH_LMP_raw_PBE = 0.04031883 eV/atom
DH_LMP_PBE = 0.02715565 eV/atom
DH_PBE = 0.05696555 eV/atom
Cp_solid_PBE = 9.29710286e-05 eV/atom/K
Cp_liquid_PBE = 1.70292724e-04 eV/atom/K
Cp_avg_PBE = 1.31631876e-04 eV/atom/K
DeltaT_PBE = 100.00 K
DH_raw_PBE = 0.07012874 eV/atom
MT_PBE = 1090.26552463 K
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.