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Job 8499aca7-92f4-4c99-830d-a63eff396e7e

Job Information

Name
UO2
MLP
MatterSim-v1.0.0-5M
Space group
Fm-3m (225)
Materials Project
mp-aaaaacjl
Status
Completed
Worker
sc006-3807300
Created
20260926 09:07:13
Updated
20261015 15:10:28

Melting Temperature

uMLIP: 2197 +/- 108 K
PBE-corrected MT: 1980 ± 98 K
R2SCAN-corrected MT: 2296 ± 115 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

Melting Thermodynamics

Method / sample set ΔH ΔS estimate
uMLIP (PBE sample set)
0.329266 ± 0.0149 eV/atom
31.7694 ± 1.44 kJ/mol of atoms
0.000149893 ± 1e-05 eV/(atom K)
14.4625 ± 0.966 J/(mol of atoms K)
PBE
0.296778 ± 0.0151 eV/atom
28.6347 ± 1.45 kJ/mol of atoms
Inherited from matched uMLIP estimate
14.4625 ± 0.966 J/(mol of atoms K)
uMLIP (R2SCAN sample set)
0.328239 ± 0.0191 eV/atom
31.6702 ± 1.85 kJ/mol of atoms
0.000149425 ± 1.14e-05 eV/(atom K)
14.4173 ± 1.1 J/(mol of atoms K)
R2SCAN
0.34306 ± 0.0218 eV/atom
33.1003 ± 2.1 kJ/mol of atoms
Inherited from matched uMLIP estimate
14.4173 ± 1.1 J/(mol of atoms K)

ΔH is the liquid-minus-solid value reported by the existing correction workflow. Each uMLIP row uses the sample set matched to that DFT method. Uncertainties are standard errors; — means unavailable.

ΔS is estimated as ΔHuMLIP/Tm,uMLIP. Its propagated uncertainty assumes these two quantities are independent. The current PBE/R2SCAN correction inherits this entropy estimate; it is not an independently calculated DFT entropy.

Reported heat-capacity estimates

Sample set Cp,solid Cp,liquid
uMLIP (PBE sample set)
— J/(mol of atoms K)
— eV/(atom K)
— J/(mol of atoms K)
— eV/(atom K)
uMLIP (R2SCAN sample set)
— J/(mol of atoms K)
— eV/(atom K)
— J/(mol of atoms K)
— eV/(atom K)

Values reported in SLUSCHI.out by the correction workflow. These are uMLIP potential-energy–temperature slopes for the PBE/R2SCAN sample sets, not full thermodynamic heat capacities or independent DFT heat capacities. The workflow may substitute the other phase's slope when one is unavailable. Uncertainties are not reported; — means unavailable.

uMLIP volumes at melting

Vsolid [ų/atom] Vliquid [ų/atom] ΔV [ų/atom]
15.0179 ± 0.156 17.6804 ± 0.694 2.66245 ± 0.71
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 = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
  -2.7270050200000000        0.0000000000000000        13.635025100000000     
   13.635025100000000        5.4540100400000000        2.7270050200000000     
  -5.4540100400000000        13.635025100000000       -2.7270050200000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    13.905    14.936    14.936    91.910    96.167    90.000
In UNIT-cell, number of atoms:    1    2 total:     3
Inverse Matrix is:
  -1.6887622590055724E-002   6.0312937821627589E-002  -2.4125175128651033E-002
   7.2375525385953102E-003   2.6537692641516137E-002   6.2725455334492697E-002
   6.9963007873087998E-002   1.2062587564325516E-002  -4.8250350257302071E-003
In SUPER-cell, number of atoms:   76  152 total:  228
POSCAR_STRCT atoms = 228
Accepted radius = 14 with 228 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/8499aca7-92f4-4c99-830d-a63eff396e7e/UO2/Dir_lammps
['U', 'O']
elements: ['U', 'O']
counts: [76, 152]
solid atom IDs: 1:228
liquid atom IDs: 229:456
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
500 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 500/1, step_param=1000
Pressure trial 1: scale=1.0
Pressure = -2473.50782
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
500 K: 1/1 resolved; 1/5 attempts
1000 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 1000/1, step_param=1000
Pressure trial 1: scale=1.0
Pressure = 39649.2496
Pressure trial 2: scale=1.01
Pressure = 1638.20219
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
1000 K: 1/1 resolved; 1/5 attempts
1500 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 1500/1, step_param=1000
Pressure trial 1: scale=1.01
Pressure = 48540.284
Pressure trial 2: scale=1.02
Pressure = 12812.22874
Pressure trial 3: scale=1.03
Pressure = -13021.26243
Pressure trial 4: scale=1.0250000000000001
Pressure = -3057.37704
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
1500 K: 1/1 resolved; 1/5 attempts
2000 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 2000/1, step_param=1000
Pressure trial 1: scale=1.0250000000000001
Pressure = 28605.5312
Pressure trial 2: scale=1.0350000000000001
Pressure = 16573.54884
Pressure trial 3: scale=1.0450000000000002
Pressure = -123.58875
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 1/1 resolved; 1/5 attempts
500, 500, 1
Adaptive temp step = 100
500 K: 1/1 resolved; 1/5 attempts
Wrote summary.csv and summary.out for 4 trajectories
Wrote phase_pred.csv: {'solid': 4}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
    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 = 6638.31 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6611.2551967466343
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 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 2800/1, step_param=1000
Pressure trial 1: scale=1.0450000000000002
Pressure = 26585.00731
Pressure trial 2: scale=1.0550000000000002
Pressure = 13993.56082
Pressure trial 3: scale=1.0650000000000002
Pressure = -1197.83589
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
2800 K: 1/1 resolved; 1/5 attempts
Wrote summary.csv and summary.out for 5 trajectories
Wrote phase_pred.csv: {'solid': 4, 'liquid': 1}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
    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 = 10781.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10772.825520710663
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 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 2400/1, step_param=1000
Pressure trial 1: scale=1.0450000000000002
Pressure = 14469.52023
Pressure trial 2: scale=1.0550000000000002
Pressure = 316.9845
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
2400 K: 1/1 resolved; 1/5 attempts
Wrote summary.csv and summary.out for 6 trajectories
Wrote phase_pred.csv: {'solid': 4, 'liquid': 2}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
    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 = 10858.40 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10849.242103416918
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 K: 1/4 resolved; 1/8 attempts
Starting NEW trajectory 2000/2, step_param=1100
Pressure trial 1: scale=1.0450000000000002
Pressure = -6580.6905
Pressure trial 2: scale=1.0400000000000003
Pressure = 4306.20762
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 2/4 resolved; 2/8 attempts
Starting NEW trajectory 2000/3, step_param=1200
Pressure trial 1: scale=1.0400000000000003
Pressure = 6800.76064
Pressure trial 2: scale=1.0500000000000003
Pressure = -11034.34027
Pressure trial 3: scale=1.0450000000000004
Pressure = -6294.95146
Pressure trial 4: scale=1.0400000000000005
Pressure = 7952.35771
Pressure trial 5: scale=1.0425000000000004
Pressure = 4056.49449
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 3/4 resolved; 3/8 attempts
Starting NEW trajectory 2000/4, step_param=1300
Pressure trial 1: scale=1.0425000000000004
Pressure = -4115.60908
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 4/4 resolved; 4/8 attempts
2400, 2400, 4
Adaptive temp step = 100
2400 K: 1/4 resolved; 1/8 attempts
Starting NEW trajectory 2400/2, step_param=1100
Pressure trial 1: scale=1.0550000000000002
Pressure = -1770.64352
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
2400 K: 2/4 resolved; 2/8 attempts
Starting NEW trajectory 2400/3, step_param=1200
Pressure trial 1: scale=1.0550000000000002
Pressure = -707.57149
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
2400 K: 3/4 resolved; 3/8 attempts
Starting NEW trajectory 2400/4, step_param=1300
Pressure trial 1: scale=1.0550000000000002
Pressure = -198.51187
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
2400 K: 4/4 resolved; 4/8 attempts
Wrote summary.csv and summary.out for 12 trajectories
Wrote phase_pred.csv: {'solid': 7, 'liquid': 5}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
    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          = 2197.19 K
Uncertainty = 107.81 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2196.6149368211632 107.49515104016047
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   2196.6149368211632        107.49515104016047     
 possibilities:
 current fit
           0   2196.6149368211632        107.49515104016047     
 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     phase   left_phase  right_phase  left_D [cm^2/s]  right_D [cm^2/s]  phase_reason                last_md_step  phase_check
1000/1  -10.202204        0.128214          994.086735   13.877655            -7328.787567   0.00000149    up          1.29360728e-08      P1 (1)  solid   solid       solid        0.00000000e+00   3.31651298e-08    Both original halves agree  11100         RESOLVED   
1500/1  -10.128262        0.192985          1496.281035  14.007787            14468.013720   -0.00000550   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
2000/1  -9.984118         0.261272          2025.733985  14.733416            5796.017025    -0.00001089   down        6.52259781e-08      P1 (1)  solid   solid       solid        3.19791404e-08   9.84728157e-08    Both original halves agree  11100         RESOLVED   
2000/2  -10.000250        0.262743          2037.136140  14.879748            -10473.335618  -0.00001869   down        0.00000000e+00      P1 (1)  solid   solid       solid        1.60942878e-08   0.00000000e+00    Both original halves agree  11200         RESOLVED   
2000/3  -9.965157         0.261778          2029.653945  15.096487            -14443.479950  -0.00001437   down        5.17518655e-07      P1 (1)  solid   solid       solid        1.34167736e-07   9.00869574e-07    Both original halves agree  11300         RESOLVED   
2000/4  -9.966880         0.257238          1994.452535  14.836255            4864.272051    -0.00000619   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  21400         RESOLVED   
2400/1  -9.686864         0.307881          2387.108390  16.930404            11979.920077   0.00001261    up          3.51950286e-05      P1 (1)  liquid  liquid      liquid       3.34701982e-05   3.69198591e-05    Both original halves agree  11100         RESOLVED   
2400/2  -9.683420         0.308838          2394.525270  17.144485            9016.917882    0.00000592    up          2.06473174e-05      P1 (1)  liquid  liquid      liquid       1.82147470e-05   2.30798878e-05    Both original halves agree  21200         RESOLVED   
2400/3  -9.642588         0.307057          2380.715435  18.388832            -746.328715    0.00000464    up          4.48531528e-05      P1 (1)  liquid  liquid      liquid       4.75774909e-05   4.21288147e-05    Both original halves agree  31300         RESOLVED   
2400/4  -9.654232         0.309145          2396.908150  18.309142            -2579.876537   0.00000235    up          4.69783092e-05      P1 (1)  liquid  liquid      liquid       3.98840773e-05   5.40725411e-05    Both original halves agree  41400         RESOLVED   
2800/1  -9.602786         0.361451          2802.450670  17.718495            11702.905534   0.00000417    up          5.50584391e-05      P1 (1)  liquid  liquid      liquid       5.37167583e-05   5.64001199e-05    Both original halves agree  11100         RESOLVED   
500/1   -10.279120        0.064415          499.433712   13.504743            3151.315433    0.00000003    up          0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
======================================================================================================================================================
Wrote summary.csv and summary.out for 12 trajectories
Wrote phase_pred.csv: {'solid': 7, 'liquid': 5}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
    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          = 2196.68 K
Uncertainty = 107.71 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8499aca7-92f4-4c99-830d-a63eff396e7e/UO2/Dir_lammps/cost_table.out
Collected 38 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 38
Total wall time                 = 2:33:44
Total seconds                  = 9224
Total GPU hours                = 2.56
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 2196.6780307379877
STD_LMP = 107.70501557300871
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -9.99091968
  PBE_energy_eV_per_atom = -9.96658155
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 1.20790095e-02 eV/atom
  SEM_PBE_solid = 1.25277243e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -9.66165323
  PBE_energy_eV_per_atom = -9.66980331
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 8.77448234e-03 eV/atom
  SEM_PBE_liquid = 8.36099010e-03 eV/atom
DH_LMP_raw_PBE = 0.32926645 eV/atom
DH_LMP_PBE = 0.32926645 eV/atom
DH_PBE = 0.29677824 eV/atom
STD_DH_LMP_PBE = 1.49296353e-02 eV/atom
STD_DH_PBE = 1.50615415e-02 eV/atom
COV_DH_PBE_LMP = 2.24527680e-04 (eV/atom)^2
DH_raw_PBE = 0.29677824 eV/atom
MT_PBE = 1979.93526436 K
STD_PBE = 97.80442931 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 7
MT_LMP = 2196.6780307379877
STD_LMP = 107.70501557300871
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -9.98989174
  R2SCAN_energy_eV_per_atom = -33.78649270
  N_solid_R2SCAN = 3
  SEM_lammps_solid_R2SCAN = 1.70203293e-02 eV/atom
  SEM_R2SCAN_solid = 1.79723913e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -9.66165323
  R2SCAN_energy_eV_per_atom = -33.44343227
  N_liquid_R2SCAN = 4
  SEM_lammps_liquid_R2SCAN = 8.77448234e-03 eV/atom
  SEM_R2SCAN_liquid = 1.23475131e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.32823851 eV/atom
DH_LMP_R2SCAN = 0.32823851 eV/atom
DH_R2SCAN = 0.34306043 eV/atom
STD_DH_LMP_R2SCAN = 1.91489725e-02 eV/atom
STD_DH_R2SCAN = 2.18052271e-02 eV/atom
COV_DH_R2SCAN_LMP = 4.13047365e-04 (eV/atom)^2
DH_raw_R2SCAN = 0.34306043 eV/atom
MT_R2SCAN = 2295.87111786 K
STD_R2SCAN = 115.05106063 K
=== DFT corrections end ===
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.