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Job 59226d8c-3cac-4ce1-a86e-5816c26c091a

Job Information

Name
Ir
MLP
mace-mpa-0-medium
Space group
Fm-3m (225)
Materials Project
mp-aaaaaadx
Status
Completed
Worker
dt-login04.delta.ncsa.illinois.edu-816486
Created
20260706 09:24:39
Updated
20260813 15:42:01

Melting Temperature

uMLIP: 2197 +/- 108 K
PBE Correction: 2184 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:
   0.0000000000000000        0.0000000000000000       -10.900557920000001     
  -11.013524030000001        2.2250666200000002        0.0000000000000000     
   1.5733571299999998        11.125333100000001        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.901    11.236    11.236    86.628    90.000    90.000
In UNIT-cell, number of atoms:    1 total:     1
Inverse Matrix is:
   0.0000000000000000       -8.8275313034994279E-002   1.7655062606998860E-002
   0.0000000000000000        1.2483994134664621E-002   8.7388150325735589E-002
  -9.1738423605385505E-002   0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   96 total:   96
POSCAR_STRCT atoms = 96
Accepted radius = 11 with 96 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/59226d8c-3cac-4ce1-a86e-5816c26c091a/Ir/Dir_lammps
['Ir']
elements: ['Ir']
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 = -35265.749600
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 5308.833514
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = -15438.062500
Step reduced to 0.00125
New scale = 0.99625
==============================
Iteration 4
Current scale = 0.99625
Pressure = -5164.697890
New scale = 0.995
==============================
Iteration 5
Current scale = 0.995
Pressure = 5308.833514
Step reduced to 0.000625
New scale = 0.995625
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.995625
==============================
Iteration 1
Current scale = 0.995625
Pressure = 31442.174700
New scale = 1.005625
==============================
Iteration 2
Current scale = 1.005625
Pressure = -55861.179300
Step reduced to 0.005
New scale = 1.000625
==============================
Iteration 3
Current scale = 1.000625
Pressure = -15223.156460
New scale = 0.9956250000000001
==============================
Iteration 4
Current scale = 0.9956250000000001
Pressure = 31442.174700
Step reduced to 0.0025
New scale = 0.998125
==============================
Iteration 5
Current scale = 0.998125
Pressure = 7310.872678
New scale = 1.000625
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.000625
==============================
Iteration 1
Current scale = 1.000625
Pressure = 49065.787300
New scale = 1.010625
==============================
Iteration 2
Current scale = 1.010625
Pressure = -32019.904176
Step reduced to 0.005
New scale = 1.0056250000000002
==============================
Iteration 3
Current scale = 1.0056250000000002
Pressure = 7630.811890
Step reduced to 0.0025
New scale = 1.0081250000000002
==============================
Iteration 4
Current scale = 1.0081250000000002
Pressure = -13424.575600
Step reduced to 0.00125
New scale = 1.0068750000000002
==============================
Iteration 5
Current scale = 1.0068750000000002
Pressure = -3225.846360
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0068750000000002
==============================
Iteration 1
Current scale = 1.0068750000000002
Pressure = 112504.136800
New scale = 1.0168750000000002
==============================
Iteration 2
Current scale = 1.0168750000000002
Pressure = 31584.469690
New scale = 1.0268750000000002
==============================
Iteration 3
Current scale = 1.0268750000000002
Pressure = -32473.574430
Step reduced to 0.005
New scale = 1.0218750000000003
==============================
Iteration 4
Current scale = 1.0218750000000003
Pressure = 1755.112010
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/59226d8c-3cac-4ce1-a86e-5816c26c091a/Ir/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/59226d8c-3cac-4ce1-a86e-5816c26c091a/Ir/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 0
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2044.93 K
Uncertainty = 6632.00 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6626.8855305558700
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2800.0 K
2800, 2800, 1
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1000 ...
Using closest available scale or default: 1.0218750000000003
==============================
Iteration 1
Current scale = 1.0218750000000003
Pressure = 71451.706310
New scale = 1.0318750000000003
==============================
Iteration 2
Current scale = 1.0318750000000003
Pressure = 16384.457500
New scale = 1.0418750000000003
==============================
Iteration 3
Current scale = 1.0418750000000003
Pressure = -31721.596550
Step reduced to 0.005
New scale = 1.0368750000000004
==============================
Iteration 4
Current scale = 1.0368750000000004
Pressure = -15089.324150
New scale = 1.0318750000000005
==============================
Iteration 5
Current scale = 1.0318750000000005
Pressure = 16384.457500
Step reduced to 0.0025
New scale = 1.0343750000000005
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/59226d8c-3cac-4ce1-a86e-5816c26c091a/Ir/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/59226d8c-3cac-4ce1-a86e-5816c26c091a/Ir/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 1
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2050.41 K
Uncertainty = 10814.68 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10798.942847315066
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.0218750000000003
==============================
Iteration 1
Current scale = 1.0218750000000003
Pressure = 43785.481600
New scale = 1.0318750000000003
==============================
Iteration 2
Current scale = 1.0318750000000003
Pressure = -10020.520073
Step reduced to 0.005
New scale = 1.0268750000000004
==============================
Iteration 3
Current scale = 1.0268750000000004
Pressure = 12323.912480
Step reduced to 0.0025
New scale = 1.0293750000000004
==============================
Iteration 4
Current scale = 1.0293750000000004
Pressure = 178.474290
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/59226d8c-3cac-4ce1-a86e-5816c26c091a/Ir/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/59226d8c-3cac-4ce1-a86e-5816c26c091a/Ir/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2400 |        0 |        1 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2049.89 K
Uncertainty = 10853.43 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10876.480979333624
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0218750000000003
==============================
Iteration 1
Current scale = 1.0218750000000003
Pressure = -8318.248890
Step reduced to 0.005
New scale = 1.0168750000000004
==============================
Iteration 2
Current scale = 1.0168750000000004
Pressure = 27775.172410
Step reduced to 0.0025
New scale = 1.0193750000000004
==============================
Iteration 3
Current scale = 1.0193750000000004
Pressure = 8121.262670
New scale = 1.0218750000000003
==============================
Iteration 4
Current scale = 1.0218750000000003
Pressure = -8318.248890
Step reduced to 0.00125
New scale = 1.0206250000000003
==============================
Iteration 5
Current scale = 1.0206250000000003
Pressure = -718.022430
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0206250000000003
==============================
Iteration 1
Current scale = 1.0206250000000003
Pressure = 10514.753816
New scale = 1.0306250000000003
==============================
Iteration 2
Current scale = 1.0306250000000003
Pressure = -38723.080400
Step reduced to 0.005
New scale = 1.0256250000000005
==============================
Iteration 3
Current scale = 1.0256250000000005
Pressure = -15606.403108
New scale = 1.0206250000000006
==============================
Iteration 4
Current scale = 1.0206250000000006
Pressure = 10514.753820
Step reduced to 0.0025
New scale = 1.0231250000000005
==============================
Iteration 5
Current scale = 1.0231250000000005
Pressure = -2578.363370
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0231250000000005
==============================
Iteration 1
Current scale = 1.0231250000000005
Pressure = 1353.387350
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0293750000000004
==============================
Iteration 1
Current scale = 1.0293750000000004
Pressure = -2308.702492
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0293750000000004
==============================
Iteration 1
Current scale = 1.0293750000000004
Pressure = 1745.283930
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0293750000000004
==============================
Iteration 1
Current scale = 1.0293750000000004
Pressure = -1480.440540
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/59226d8c-3cac-4ce1-a86e-5816c26c091a/Ir/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/59226d8c-3cac-4ce1-a86e-5816c26c091a/Ir/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        0 |        4 |        4
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2196.96 K
Uncertainty = 107.94 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2196.9381321910887 107.56040904169409
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 0 4 4
2800 0 1 1
 current fit
           1   2196.9381321910887        107.56040904169409     
 possibilities:
 current fit
           0   2196.9381321910887        107.56040904169409     
 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  -8.731601         0.130064          1011.489393  14.676534            5157.039912    -0.00000065   down        1.420e-09              
1500/1  -8.644804         0.192542          1497.367510  14.972594            -13599.461270  0.00000322    up          1.040e-10              
2000/1  -8.584717         0.255823          1989.493675  14.912742            42708.738800   -0.00002604   down        9.360e-08              
2000/2  -8.575564         0.256787          1996.993930  15.050528            14065.748183   -0.00001397   down        6.950e-08              
2000/3  -8.577452         0.256089          1991.561550  15.001772            25420.062850   -0.00002294   down        7.200e-09              
2000/4  -8.581946         0.260435          2025.360080  14.917763            43167.238700   -0.00003896   down        5.480e-08              
2400/1  -8.101680         0.307940          2394.803960  17.077093            -22360.831034  0.00001762    up          4.540e-05              
2400/2  -8.113262         0.312121          2427.314585  17.002337            -15763.474940  0.00001360    up          4.770e-05              
2400/3  -8.109494         0.306634          2384.641420  17.009634            -15934.765255  0.00001540    up          3.980e-05              
2400/4  -8.109726         0.307161          2388.744090  17.088235            -24375.567130  0.00001478    up          4.730e-05              
2800/1  -8.013934         0.357363          2779.156020  17.476052            -19910.137290  0.00001643    up          4.610e-05              
500/1   -8.795574         0.063084          490.596968   14.525835            368.786388     -0.00000017   down        1.540e-10              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/59226d8c-3cac-4ce1-a86e-5816c26c091a/Ir/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/59226d8c-3cac-4ce1-a86e-5816c26c091a/Ir/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        0 |        4 |        4
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2197.23 K
Uncertainty = 107.62 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/59226d8c-3cac-4ce1-a86e-5816c26c091a/Ir/Dir_lammps/cost_table.out
Collected 54 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 54
Total wall time                 = 26:00:47
Total seconds                  = 93647
Total GPU hours                = 26.01
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2197.2330712150856
STD_LMP = 107.62239486729685
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -8.57335833
  PBE_energy_eV_per_atom = -8.60979129
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -8.10401016
  PBE_energy_eV_per_atom = -8.14285708
DH_LMP_raw_PBE = 0.46934818 eV/atom
DH_LMP_PBE = 0.39342855 eV/atom
DH_PBE = 0.39101458 eV/atom
Cp_solid_PBE = 1.52527188e-04 eV/atom/K
Cp_liquid_PBE = 2.27070964e-04 eV/atom/K
Cp_avg_PBE = 1.89799076e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.46693421 eV/atom
MT_PBE = 2183.75145985 K
Submitted POSCAR 
Ir1
1.0
   2.3600407200000002   -0.0000000000000000    1.3625697400000001
   0.7866795700000000    2.2250666200000002    1.3625697400000001
   0.0000000000000000   -0.0000000000000000    2.7251394800000002
Ir
1
direct
   0.0000000000000000   -0.0000000000000000    0.0000000000000000 Ir

Returned Output Files

No output files have been received yet.