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Job 9f027aaf-5c94-4ae9-aae5-29bbf8b92971

Job Information

Name
UO2
MLP
Allegro-OAM-L
Materials Project
mp-aaaaacjl
Status
Completed
Worker
dt-login01.delta.ncsa.illinois.edu-745460
Created
20260611 08:10:00
Updated
20260622 14:33:49

Melting Temperature

uMLIP: 2998 +/- 107 K
Expt Correction: 2792 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       -10.908020080000000     
   0.0000000000000000        10.908020080000000        0.0000000000000000     
   10.908020080000000        0.0000000000000000        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.908    10.908    10.908    90.000    90.000    90.000
In UNIT-cell, number of atoms:    1    2 total:     3
Inverse Matrix is:
   0.0000000000000000       -0.0000000000000000        9.1675665488873945E-002
   0.0000000000000000        9.1675665488873945E-002  -0.0000000000000000     
  -9.1675665488873945E-002   0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   32   64 total:   96
POSCAR_STRCT atoms = 96
Accepted radius = 11 with 96 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/9f027aaf-5c94-4ae9-aae5-29bbf8b92971/UO2/Dir_lammps
['U', 'O']
elements: ['U', 'O']
counts: [32, 64]
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 = -5278.564889
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 19612.440500
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 7078.106260
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -5278.563596
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = 881.855483
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9987499999999999
==============================
Iteration 1
Current scale = 0.9987499999999999
Pressure = 33669.112600
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -12736.412130
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = 9615.172710
Step reduced to 0.0025
New scale = 1.0062499999999999
==============================
Iteration 4
Current scale = 1.0062499999999999
Pressure = -1580.132008
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0062499999999999
==============================
Iteration 1
Current scale = 1.0062499999999999
Pressure = 52530.574100
New scale = 1.0162499999999999
==============================
Iteration 2
Current scale = 1.0162499999999999
Pressure = 4230.670025
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0162499999999999
==============================
Iteration 1
Current scale = 1.0162499999999999
Pressure = 33168.833300
New scale = 1.0262499999999999
==============================
Iteration 2
Current scale = 1.0262499999999999
Pressure = 13414.151640
New scale = 1.03625
==============================
Iteration 3
Current scale = 1.03625
Pressure = -18769.590320
Step reduced to 0.005
New scale = 1.03125
==============================
Iteration 4
Current scale = 1.03125
Pressure = 432.153370
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/9f027aaf-5c94-4ae9-aae5-29bbf8b92971/UO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9f027aaf-5c94-4ae9-aae5-29bbf8b92971/UO2/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 = 6614.30 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6630.5831096490010
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: 1.03125
==============================
Iteration 1
Current scale = 1.03125
Pressure = 32014.447800
New scale = 1.04125
==============================
Iteration 2
Current scale = 1.04125
Pressure = 4187.542810
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/9f027aaf-5c94-4ae9-aae5-29bbf8b92971/UO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9f027aaf-5c94-4ae9-aae5-29bbf8b92971/UO2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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
    2800 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2859.99 K
Uncertainty = 9722.14 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9724.7037912568558
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.04125
==============================
Iteration 1
Current scale = 1.04125
Pressure = 35445.912400
New scale = 1.05125
==============================
Iteration 2
Current scale = 1.05125
Pressure = 9230.997860
New scale = 1.06125
==============================
Iteration 3
Current scale = 1.06125
Pressure = -4069.155120
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/9f027aaf-5c94-4ae9-aae5-29bbf8b92971/UO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9f027aaf-5c94-4ae9-aae5-29bbf8b92971/UO2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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 |        1 |        0 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2891.45 K
Uncertainty = 14288.91 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14279.893279472533
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.06125
==============================
Iteration 1
Current scale = 1.06125
Pressure = -11104.902150
Step reduced to 0.005
New scale = 1.0562500000000001
==============================
Iteration 2
Current scale = 1.0562500000000001
Pressure = -4863.554980
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/9f027aaf-5c94-4ae9-aae5-29bbf8b92971/UO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9f027aaf-5c94-4ae9-aae5-29bbf8b92971/UO2/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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
    2800 |        1 |        0 |        1
    3200 |        0 |        1 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2889.21 K
Uncertainty = 14395.88 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14395.726798428530
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.04125
==============================
Iteration 1
Current scale = 1.04125
Pressure = 4755.177470
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.04125
==============================
Iteration 1
Current scale = 1.04125
Pressure = 15381.157500
New scale = 1.05125
==============================
Iteration 2
Current scale = 1.05125
Pressure = -7538.580760
Step reduced to 0.005
New scale = 1.0462500000000001
==============================
Iteration 3
Current scale = 1.0462500000000001
Pressure = 8830.265400
Step reduced to 0.0025
New scale = 1.04875
==============================
Iteration 4
Current scale = 1.04875
Pressure = -2116.935140
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.04875
==============================
Iteration 1
Current scale = 1.04875
Pressure = 98.437340
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0562500000000001
==============================
Iteration 1
Current scale = 1.0562500000000001
Pressure = -2029.050623
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0562500000000001
==============================
Iteration 1
Current scale = 1.0562500000000001
Pressure = -1130.904880
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0562500000000001
==============================
Iteration 1
Current scale = 1.0562500000000001
Pressure = 2996.655270
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/9f027aaf-5c94-4ae9-aae5-29bbf8b92971/UO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9f027aaf-5c94-4ae9-aae5-29bbf8b92971/UO2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 5
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 |        4 |        0 |        4
    3200 |        0 |        4 |        4
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2997.85 K
Uncertainty = 106.81 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2997.7278383203675 106.77523326100730
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 0 4 4
3600 0 1 1
 current fit
           1   2997.7278383203675        106.77523326100730     
 possibilities:
 current fit
           0   2997.7278383203675        106.77523326100730     
 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  -10.216203        0.127985          995.320122   13.776604            -5422.014241  0.00000097    up          6.510e-09              
1500/1  -10.139575        0.190547          1481.856765  13.963274            9744.598386   -0.00000213   down        9.050e-09              
2000/1  -10.027647        0.254971          1982.869975  14.519637            2905.625705   -0.00000721   down        1.200e-07              
2800/1  -9.699857         0.356154          2769.749275  16.183982            3975.623782   0.00001287    up          1.270e-06              
2800/2  -9.697597         0.358308          2786.502525  16.318846            6670.233079   0.00001171    up          1.620e-06              
2800/3  -9.708558         0.354351          2755.732445  16.116281            9352.544830   0.00000985    up          1.850e-06              
2800/4  -9.691924         0.352709          2742.958570  16.235255            7675.648427   0.00001097    up          8.680e-07              
3200/1  -9.531943         0.411722          3201.896735  17.606420            15583.679690  0.00000697    up          5.010e-05              
3200/2  -9.535942         0.406237          3159.238165  17.289146            27590.140955  0.00001904    up          3.870e-05              
3200/3  -9.547590         0.412850          3210.670420  17.581927            14154.487695  0.00000986    up          1.020e-04              
3200/4  -9.548093         0.407757          3171.062855  17.311314            23532.568170  0.00001472    up          3.860e-05              
3600/1  -9.473932         0.459142          3570.676765  17.971558            23965.191813  0.00000827    up          4.670e-05              
500/1   -10.291231        0.065050          505.887070   13.472827            798.714450    -0.00000005   down        7.110e-10              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/9f027aaf-5c94-4ae9-aae5-29bbf8b92971/UO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9f027aaf-5c94-4ae9-aae5-29bbf8b92971/UO2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 5
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 |        4 |        0 |        4
    3200 |        0 |        4 |        4
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2996.90 K
Uncertainty = 106.39 K
====================================
Submitted POSCAR 
U1 O2
1.0
   0.0000000000000000    2.7270050200000000    2.7270050200000000
   2.7270050200000000   -0.0000000000000000    2.7270050200000000
   2.7270050200000000    2.7270050200000000    0.0000000000000000
U O
1 2
direct
   0.5000000000000000    0.5000000000000000    0.5000000000000000 U
   0.2500000000000000    0.2500000000000000    0.2500000000000000 O
   0.7500000000000000    0.7500000000000000    0.7500000000000000 O

Returned Output Files

No output files have been received yet.