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Job 85f5f312-14bd-485f-a478-c5601b79ff45

Job Information

Name
Cu
MLP
Allegro-OAM-L
Space group
Fm-3m (225)
Materials Project
mp-30
Status
Completed
Worker
dt-login01.delta.ncsa.illinois.edu-3415789
Created
20260727 18:50:45
Updated
20260813 15:43:31

Melting Temperature

uMLIP: 1225 +/- 34 K
PBE Correction: 1246 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:
   4.3814397400000002        0.0000000000000000       -10.118499790000001     
   9.4931187700000006       -4.1308621199999997        3.7944374399999998     
  -3.6512014500000003       -10.327155299999999       -1.2648124999999997     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.026    11.026    11.026    88.492    91.508    88.492
In UNIT-cell, number of atoms:    1 total:     1
Inverse Matrix is:
   3.3162420292430300E-002   7.8029223686747626E-002  -3.1211689474699052E-002
  -1.3793796736934860E-003  -3.1725625182295970E-002  -8.4141836881366117E-002
  -8.4469127992753884E-002   3.3787651197101552E-002  -1.3515060478840622E-002
In SUPER-cell, number of atoms:  117 total:  117
POSCAR_STRCT atoms = 117
Accepted radius = 11 with 117 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/85f5f312-14bd-485f-a478-c5601b79ff45/Cu/Dir_lammps
['Cu']
elements: ['Cu']
counts: [117]
solid atom IDs: 1:117
liquid atom IDs: 118:234
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 = 33404.197700
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 286.139880
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 59349.843300
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 30624.751900
New scale = 1.03
==============================
Iteration 3
Current scale = 1.03
Pressure = 3321.243597
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 = 33883.489900
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 11382.123140
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = -7499.343672
Step reduced to 0.005
New scale = 1.0450000000000002
==============================
Iteration 4
Current scale = 1.0450000000000002
Pressure = 1547.026942
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = 28254.485550
New scale = 1.0550000000000002
==============================
Iteration 2
Current scale = 1.0550000000000002
Pressure = 10393.877480
New scale = 1.0650000000000002
==============================
Iteration 3
Current scale = 1.0650000000000002
Pressure = -6156.519225
Step reduced to 0.005
New scale = 1.0600000000000003
==============================
Iteration 4
Current scale = 1.0600000000000003
Pressure = 2006.887130
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/85f5f312-14bd-485f-a478-c5601b79ff45/Cu/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/85f5f312-14bd-485f-a478-c5601b79ff45/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 = 7613.45 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7610.9481783087358
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 = 19870.729020
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = -5610.897567
Step reduced to 0.005
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = 5028.375910
Step reduced to 0.0025
New scale = 1.0375
==============================
Iteration 4
Current scale = 1.0375
Pressure = -716.291211
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/85f5f312-14bd-485f-a478-c5601b79ff45/Cu/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/85f5f312-14bd-485f-a478-c5601b79ff45/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 = 7617.38 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7617.2042372763672
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: 1.0375
==============================
Iteration 1
Current scale = 1.0375
Pressure = -9050.262510
Step reduced to 0.005
New scale = 1.0325000000000002
==============================
Iteration 2
Current scale = 1.0325000000000002
Pressure = 1083.098590
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/85f5f312-14bd-485f-a478-c5601b79ff45/Cu/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/85f5f312-14bd-485f-a478-c5601b79ff45/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 = 7377.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1154.4034420000000 7373.1502498060227
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
1125
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = 1137.370935
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = 4463.700237
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = 1768.862059
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 1.0375
==============================
Iteration 1
Current scale = 1.0375
Pressure = -404.848582
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.0375
==============================
Iteration 1
Current scale = 1.0375
Pressure = 252.660503
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.0375
==============================
Iteration 1
Current scale = 1.0375
Pressure = -66.485228
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/85f5f312-14bd-485f-a478-c5601b79ff45/Cu/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/85f5f312-14bd-485f-a478-c5601b79ff45/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          = 1309.45 K
Uncertainty = 263.32 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1308.6997594247832 261.80807903781010
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
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 1
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1000 ...
Using closest available scale or default: 1.0375
==============================
Iteration 1
Current scale = 1.0375
Pressure = 3924.648100
Converged!
Now running full trajectory...
Completed!
==============================
1375, 1375, 1
Adaptive temp step = 100
1375
Wrote /projects/bhin/hqj/sluschi_auto/85f5f312-14bd-485f-a478-c5601b79ff45/Cu/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/85f5f312-14bd-485f-a478-c5601b79ff45/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          = 1234.07 K
Uncertainty = 57.04 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1234.0768968784746 57.200774559702118
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
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1100 ...
Using scale from current temperature folder: 1.0375
==============================
Iteration 1
Current scale = 1.0375
Pressure = 6307.926544
New scale = 1.0475
==============================
Iteration 2
Current scale = 1.0475
Pressure = -16312.336970
Step reduced to 0.005
New scale = 1.0425000000000002
==============================
Iteration 3
Current scale = 1.0425000000000002
Pressure = -5017.142919
New scale = 1.0375000000000003
==============================
Iteration 4
Current scale = 1.0375000000000003
Pressure = 7886.928601
Step reduced to 0.0025
New scale = 1.0400000000000003
==============================
Iteration 5
Current scale = 1.0400000000000003
Pressure = 1485.943666
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1200 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 2650.512124
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1300 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 3870.564960
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
Wrote /projects/bhin/hqj/sluschi_auto/85f5f312-14bd-485f-a478-c5601b79ff45/Cu/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/85f5f312-14bd-485f-a478-c5601b79ff45/Cu/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
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1125 |        4 |        0 |        4
    1250 |        1 |        3 |        4
    1375 |        0 |        4 |        4
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1224.77 K
Uncertainty = 33.36 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1224.7621851443105 33.333437007844729
500 1 0 1
1000 1 0 1
1125 4 0 4
1250 1 3 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
 current fit
           1   1224.7621851443105        33.333437007844729     
 possibilities:
 current fit
           0   1224.7621851443105        33.333437007844729     
 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  -3.954165         0.128701          999.951300   12.568819            10790.032930  -0.00001140   down        2.230e-07              
1125/1  -3.917045         0.144629          1123.703815  12.783791            10028.234355  -0.00000332   down        3.430e-07              
1125/2  -3.934215         0.144883          1125.675845  12.691284            9611.446765   -0.00000733   down        3.920e-08              
1125/3  -3.936968         0.147407          1145.281010  12.675721            10215.086610  -0.00000826   down        5.320e-08              
1125/4  -3.936485         0.144074          1119.386305  12.653714            11994.848265  -0.00000609   down        5.550e-08              
1250/1  -3.791095         0.160676          1248.376830  13.602703            1884.163448   0.00000627    up          2.730e-05              
1250/2  -3.779774         0.159626          1240.222680  13.722262            -605.589963   0.00000640    up          2.480e-05              
1250/3  -3.901830         0.161813          1257.210125  12.990430            -755.615636   -0.00001292   down        1.020e-07              
1250/4  -3.821484         0.161679          1256.170965  13.510595            -4748.359760  -0.00000084   down        1.120e-05              
1375/1  -3.751918         0.175327          1362.206640  13.977877            -5349.711835  0.00000692    up          3.990e-05              
1375/2  -3.760049         0.175834          1366.148365  13.855074            619.084581    0.00000731    up          3.620e-05              
1375/3  -3.748799         0.174497          1355.763035  14.045000            -7113.883805  0.00000412    up          5.110e-05              
1375/4  -3.748614         0.177066          1375.721215  14.046949            -7705.704760  0.00000456    up          3.380e-05              
1500/1  -3.724528         0.194341          1509.943735  14.242184            -9017.454310  0.00000381    up          5.300e-05              
2000/1  -3.619609         0.252061          1958.397180  15.010407            -3229.577944  0.00000767    up          1.150e-04              
500/1   -4.028419         0.064772          503.247358   12.311025            -3999.650300  0.00000054    up          1.780e-08              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/85f5f312-14bd-485f-a478-c5601b79ff45/Cu/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/85f5f312-14bd-485f-a478-c5601b79ff45/Cu/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
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1125 |        4 |        0 |        4
    1250 |        1 |        3 |        4
    1375 |        0 |        4 |        4
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1224.91 K
Uncertainty = 33.37 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/85f5f312-14bd-485f-a478-c5601b79ff45/Cu/Dir_lammps/cost_table.out
Collected 49 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 16
Total log files (incl. subruns)  = 49
Total wall time                 = 14:40:40
Total seconds                  = 52840
Total GPU hours                = 14.68
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 1224.9139288038225
STD_LMP = 33.371096312043775
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -3.92827191
  PBE_energy_eV_per_atom = -3.56070254
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -3.78863698
  PBE_energy_eV_per_atom = -3.41899726
DH_LMP_raw_PBE = 0.13963493 eV/atom
DH_LMP_PBE = 0.12044035 eV/atom
DH_PBE = 0.12251069 eV/atom
Cp_solid_PBE = 1.58842651e-04 eV/atom/K
Cp_liquid_PBE = 2.25049049e-04 eV/atom/K
Cp_avg_PBE = 1.91945850e-04 eV/atom/K
DeltaT_PBE = 100.00 K
DH_raw_PBE = 0.14170528 eV/atom
MT_PBE = 1245.96991973 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.