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Job e9988072-d972-47e2-b8d8-4a1cccd100ac

Job Information

Name
Cu
MLP
Allegro-OAM-L
Space group
Fm-3m (225)
Materials Project
unnamed_structure
Status
Completed
Worker
dt-login02.delta.ncsa.illinois.edu-3997911
Created
20260518 20:16:08
Updated
20260622 14:34:14

Melting Temperature

uMLIP: 1234 +/- 58 K
PBE Correction: 1253 K
Expt Correction: 1489 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:
  -5.8419183200000004        8.2617242399999995       -10.118499800000000     
  -11.683840640000000       -8.2617242399999995       -3.9999999756901161E-008
  -5.8419183200000004        8.2617242399999995        10.118499800000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    14.310    14.310    14.310    90.000    90.000    90.000
In UNIT-cell, number of atoms:    1 total:     1
Inverse Matrix is:
  -2.8529434825881141E-002  -5.7058869877324843E-002  -2.8529435051443706E-002
   4.0346707581641453E-002  -4.0346693689069457E-002   4.0346707422144711E-002
  -4.9414439875761024E-002   0.0000000000000000        4.9414439875761024E-002
In SUPER-cell, number of atoms:  256 total:  256
====================================================================================================
/projects/bhin/hqj/sluschi_auto/e9988072-d972-47e2-b8d8-4a1cccd100ac/Cu/Dir_lammps
['Cu']
elements: ['Cu']
counts: [256]
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 = 47919.212300
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 13779.196889
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = -14870.508810
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 4
Current scale = 1.0150000000000001
Pressure = -1357.478667
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 43593.632500
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 14542.136990
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = -9904.788752
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 4
Current scale = 1.0300000000000002
Pressure = 1479.262319
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 34600.802390
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = 11603.210750
New scale = 1.0500000000000003
==============================
Iteration 3
Current scale = 1.0500000000000003
Pressure = -6715.923020
Step reduced to 0.005
New scale = 1.0450000000000004
==============================
Iteration 4
Current scale = 1.0450000000000004
Pressure = 1786.320330
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 31286.153100
New scale = 1.0550000000000004
==============================
Iteration 2
Current scale = 1.0550000000000004
Pressure = 11775.331420
New scale = 1.0650000000000004
==============================
Iteration 3
Current scale = 1.0650000000000004
Pressure = -219.225012
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
Wrote /projects/bhin/hqj/sluschi_auto/e9988072-d972-47e2-b8d8-4a1cccd100ac/Cu/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e9988072-d972-47e2-b8d8-4a1cccd100ac/Cu/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 = 7602.22 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7598.3363189712700
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: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 20615.741590
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = -1866.837700
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/e9988072-d972-47e2-b8d8-4a1cccd100ac/Cu/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e9988072-d972-47e2-b8d8-4a1cccd100ac/Cu/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 = 7630.14 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7588.4880524209493
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: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = -13906.941560
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = -3029.672616
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/e9988072-d972-47e2-b8d8-4a1cccd100ac/Cu/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e9988072-d972-47e2-b8d8-4a1cccd100ac/Cu/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
    1125 |        1 |        0 |        1
    1250 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1154.40 K
Uncertainty = 7363.26 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1154.4034420000000 7371.9940707740470
500 1 0 1
1000 1 0 1
1125 1 0 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 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -3720.637980
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -2487.023830
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -1220.134602
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = -2696.601470
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = -4414.097521
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = -5483.287769
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = 4226.090460
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/e9988072-d972-47e2-b8d8-4a1cccd100ac/Cu/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e9988072-d972-47e2-b8d8-4a1cccd100ac/Cu/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
    1125 |        4 |        0 |        4
    1250 |        1 |        3 |        4
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1307.94 K
Uncertainty = 260.84 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1310.4687841904415 263.86584736994308
500 1 0 1
1000 1 0 1
1125 4 0 4
1250 1 3 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 1 MD duplicate(s) at 1375.0000000000000 K
next job: 1 MD duplicate(s) at 1375.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
1250, 1250, 4
Adaptive temp step = 100
1375, 1375, 1
Adaptive temp step = 100
Start running job (temp, id) 1375 1000 ...
Using closest available scale or default: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 17004.107020
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = -4415.224768
Converged!
Now running full trajectory...
Completed!
==============================
1375, 1375, 1
Adaptive temp step = 100
Wrote /projects/bhin/hqj/sluschi_auto/e9988072-d972-47e2-b8d8-4a1cccd100ac/Cu/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e9988072-d972-47e2-b8d8-4a1cccd100ac/Cu/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 6
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1125 |        4 |        0 |        4
    1250 |        1 |        3 |        4
    1375 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1233.89 K
Uncertainty = 57.41 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1234.3829526587913 57.694734494098739
500 1 0 1
1000 1 0 1
1125 4 0 4
1250 1 3 4
1375 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
1250, 1250, 4
Adaptive temp step = 100
1250, 1250, 4
Adaptive temp step = 100
1375, 1375, 4
Adaptive temp step = 100
Start running job (temp, id) 1375 1100 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 1234.3829526587913
STD_LMP = 57.69473449409874
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -3.91777859
  PBE_energy_eV_per_atom = -3.55590107
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -3.83339154
  PBE_energy_eV_per_atom = -3.47055552
DH_LMP_raw_PBE = 0.08438706 eV/atom
DH_LMP_PBE = 0.06199549 eV/atom
DH_PBE = 0.06295399 eV/atom
Cp_solid_PBE = 1.91128238e-04 eV/atom/K
Cp_liquid_PBE = 2.56703125e-04 eV/atom/K
Cp_avg_PBE = 2.23915681e-04 eV/atom/K
DeltaT_PBE = 100.00 K
DH_raw_PBE = 0.08534556 eV/atom
MT_PBE = 1253.46748305 K
Submitted POSCAR 
Cu1
1.0
   2.1907198700000001    0.0000000000000000    1.2648124800000000
   0.7302402900000000    2.0654310599999999    1.2648124800000000
  -0.0000000000000000   -0.0000000000000000    2.5296249500000001
Cu
1
direct
  -0.0000000000000000   -0.0000000000000000   -0.0000000000000000 Cu

Returned Output Files

No output files have been received yet.