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Job 9996b93d-86c7-4e33-a57c-359a1a819e7e

Job Information

Name
UO2
MLP
MatterSim-v1.0.0-5M
Space group
Fm-3m (225)
Materials Project
mp-aaaaacjl
Status
Completed
Worker
sc046-949877
Created
20260810 12:03:14
Updated
20260919 20:51:06

Melting Temperature

uMLIP: 2198 +/- 108 K
PBE-corrected MT: 1997 ± 101 K
R2SCAN-corrected MT: 2283 ± 114 K
Reported uncertainties are propagated standard errors from the solid/liquid enthalpy sampling and the uncorrected melting-temperature uncertainty.
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
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/9996b93d-86c7-4e33-a57c-359a1a819e7e/UO2/Dir_lammps
['U', 'O']
elements: ['U', 'O']
counts: [32, 64]
solid atom IDs: 1:96
liquid atom IDs: 97:192
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 = -5257.362030
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 17984.156270
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 6240.862110
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -5259.378190
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = 434.448590
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 = 53992.780400
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = 14457.517149
New scale = 1.0187499999999998
==============================
Iteration 3
Current scale = 1.0187499999999998
Pressure = -27771.925300
Step reduced to 0.005
New scale = 1.01375
==============================
Iteration 4
Current scale = 1.01375
Pressure = -10376.357814
New scale = 1.00875
==============================
Iteration 5
Current scale = 1.00875
Pressure = 5200.526520
Step reduced to 0.0025
New scale = 1.01125
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.01125
==============================
Iteration 1
Current scale = 1.01125
Pressure = 37109.842900
New scale = 1.02125
==============================
Iteration 2
Current scale = 1.02125
Pressure = -5332.692665
Step reduced to 0.005
New scale = 1.01625
==============================
Iteration 3
Current scale = 1.01625
Pressure = 7549.174460
Step reduced to 0.0025
New scale = 1.01875
==============================
Iteration 4
Current scale = 1.01875
Pressure = 8831.697261
New scale = 1.02125
==============================
Iteration 5
Current scale = 1.02125
Pressure = -9619.555040
Step reduced to 0.00125
New scale = 1.02
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 40123.750840
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 15069.109500
New scale = 1.04
==============================
Iteration 3
Current scale = 1.04
Pressure = -6675.054744
Step reduced to 0.005
New scale = 1.0350000000000001
==============================
Iteration 4
Current scale = 1.0350000000000001
Pressure = 5241.434640
Step reduced to 0.0025
New scale = 1.0375
==============================
Iteration 5
Current scale = 1.0375
Pressure = 7884.795648
New scale = 1.04
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/9996b93d-86c7-4e33-a57c-359a1a819e7e/UO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9996b93d-86c7-4e33-a57c-359a1a819e7e/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 = 6605.45 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6620.0487797222731
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: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 43315.694500
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = 15998.093052
New scale = 1.06
==============================
Iteration 3
Current scale = 1.06
Pressure = 4522.651040
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/9996b93d-86c7-4e33-a57c-359a1a819e7e/UO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9996b93d-86c7-4e33-a57c-359a1a819e7e/UO2/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 = 10831.20 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10815.684339073201
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: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 17253.224300
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = 4745.001180
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/9996b93d-86c7-4e33-a57c-359a1a819e7e/UO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9996b93d-86c7-4e33-a57c-359a1a819e7e/UO2/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 = 10872.04 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10854.950352374351
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: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -5370.877170
Step reduced to 0.005
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = 13941.104340
Step reduced to 0.0025
New scale = 1.0375
==============================
Iteration 3
Current scale = 1.0375
Pressure = 15219.604030
New scale = 1.04
==============================
Iteration 4
Current scale = 1.04
Pressure = -3097.976780
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.04
===
N rows with PBE energy = 0
MT_LMP = 2049.8939384
STD_LMP = 10854.950352374351
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = N/A
  PBE_energy_eV_per_atom = N/A
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = N/A
  PBE_energy_eV_per_atom = N/A
DH_LMP_raw_PBE = N/A
DH_LMP_PBE = N/A
DH_PBE = N/A
MT_PBE = N/A

=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 2049.8939384
STD_LMP = 10854.950352374351
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = N/A
  R2SCAN_energy_eV_per_atom = N/A
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = N/A
  R2SCAN_energy_eV_per_atom = N/A
DH_LMP_raw_R2SCAN = N/A
DH_LMP_R2SCAN = N/A
DH_R2SCAN = N/A
MT_R2SCAN = N/A
=== DFT corrections end ===
==============================
Iteration 1
Current scale = 1.04
Pressure = 3661.932450
Converged!
Now running full trajectory...

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2197.353766746411
STD_LMP = 107.94794500782557
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -10.02716341
  PBE_energy_eV_per_atom = -9.99828101
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 6.10153165e-03 eV/atom
  SEM_PBE_solid = 7.38538431e-03 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -9.71936094
  PBE_energy_eV_per_atom = -9.71860245
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 1.67153362e-02 eV/atom
  SEM_PBE_liquid = 1.77798066e-02 eV/atom
DH_LMP_raw_PBE = 0.30780247 eV/atom
DH_LMP_PBE = 0.30780247 eV/atom
DH_PBE = 0.27967856 eV/atom
STD_DH_LMP_PBE = 1.77941326e-02 eV/atom
STD_DH_PBE = 1.92526731e-02 eV/atom
COV_DH_PBE_LMP = 3.41304109e-04 (eV/atom)^2
DH_raw_PBE = 0.27967856 eV/atom
MT_PBE = 1996.58154574 K
STD_PBE = 101.11401481 K

=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 2197.353766746411
STD_LMP = 107.94794500782557
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -10.02716341
  R2SCAN_energy_eV_per_atom = -33.82555132
  N_solid_R2SCAN = 4
  SEM_lammps_solid_R2SCAN = 6.10153165e-03 eV/atom
  SEM_R2SCAN_solid = 8.05278809e-03 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -9.71936094
  R2SCAN_energy_eV_per_atom = -33.50574373
  N_liquid_R2SCAN = 4
  SEM_lammps_liquid_R2SCAN = 1.67153362e-02 eV/atom
  SEM_R2SCAN_liquid = 1.88429360e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.30780247 eV/atom
DH_LMP_R2SCAN = 0.30780247 eV/atom
DH_R2SCAN = 0.31980759 eV/atom
STD_DH_LMP_R2SCAN = 1.77941326e-02 eV/atom
STD_DH_R2SCAN = 2.04915503e-02 eV/atom
COV_DH_R2SCAN_LMP = 3.62208138e-04 (eV/atom)^2
DH_raw_R2SCAN = 0.31980759 eV/atom
MT_R2SCAN = 2283.05642299 K
STD_R2SCAN = 114.19465739 K
=== DFT corrections end ===
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 3601.422570
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: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 13781.189600
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = -4769.128860
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = -2991.319026
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = -249.431620
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/9996b93d-86c7-4e33-a57c-359a1a819e7e/UO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9996b93d-86c7-4e33-a57c-359a1a819e7e/UO2/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          = 2196.97 K
Uncertainty = 107.56 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2197.9189095626903 107.60279607922593
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   2197.9189095626903        107.60279607922593     
 possibilities:
 current fit
           0   2197.9189095626903        107.60279607922593     
 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  -10.191148        0.127486          991.440548   13.885663            -5177.912641   0.00000093    up          3.660e-08           P1 (1)     
1500/1  -10.135617        0.194087          1509.385610  14.054003            9871.083795    -0.00000235   down        6.740e-08                      
2000/1  -10.014076        0.259622          2019.039270  14.555165            12501.441162   -0.00000581   down        1.230e-07           P1 (1)     
2000/2  -9.979372         0.261102          2030.549165  15.022577            -10803.952415  -0.00001623   down        3.150e-07           P1 (1)     
2000/3  -10.011061        0.259839          2020.725855  14.777947            -1700.832210   -0.00001517   down        1.080e-07           P1 (1)     
2000/4  -10.030464        0.258937          2013.710835  14.522808            10768.019333   -0.00000920   down        3.180e-08           P1 (1)     
2400/1  -9.758964         0.310812          2417.135485  16.478188            -12785.638602  0.00000465    up          7.860e-06           P1 (1)     
2400/2  -9.702730         0.305935          2379.207930  16.884596            9770.107121    0.00000643    up          1.800e-05           P1 (1)     
2400/3  -9.698393         0.304422          2367.438325  16.865660            15882.179059   0.00000943    up          2.280e-05           P1 (1)     
2400/4  -9.700237         0.305623          2376.784575  16.870907            -38.984062     0.00000733    up          1.280e-05           P1 (1)     
2800/1  -9.601523         0.358182          2785.525710  17.582482            11711.333240   0.00000882    up          5.840e-05           P1 (1)     
500/1   -10.287229        0.064527          501.814145   13.519444            -132.205878    0.00000004    up          1.030e-08           Fm-3m (225)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/9996b93d-86c7-4e33-a57c-359a1a819e7e/UO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9996b93d-86c7-4e33-a57c-359a1a819e7e/UO2/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          = 2197.35 K
Uncertainty = 107.95 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/9996b93d-86c7-4e33-a57c-359a1a819e7e/UO2/Dir_lammps/cost_table.out
Collected 47 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 47
Total wall time                 = 1:29:59
Total seconds                  = 5399
Total GPU hours                = 1.50
====================================
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.