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Job 51fbbefd-21bc-4356-b9e3-7b6c47f5fb7f

Job Information

Name
ThO2
MLP
MatterSim-v1.0.0-5M
Space group
Fm-3m (225)
Materials Project
mp-aaaaaayt
Status
Completed
Worker
sc046-949877
Created
20260810 12:02:06
Updated
20260919 20:50:19

Melting Temperature

uMLIP: 3519 +/- 111 K
PBE-corrected MT: 3549 ± 117 K
R2SCAN-corrected MT: 4563 ± 168 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:
  -4.5731648399999996        6.4674312799999996       -7.9209526800000001     
  -9.1463256400000006       -6.4674312399999998        0.0000000000000000     
  -4.5731648399999996        6.4674312799999996        7.9209526800000001     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.202    11.202    11.202    90.000    90.000    90.000
In UNIT-cell, number of atoms:    1    2 total:     3
Inverse Matrix is:
  -3.6444501978209649E-002  -7.2889004407225802E-002  -3.6444501978209649E-002
   5.1540290187967991E-002  -5.1540312953697147E-002   5.1540290187967991E-002
  -6.3123720112919543E-002   0.0000000000000000        6.3123720112919543E-002
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/51fbbefd-21bc-4356-b9e3-7b6c47f5fb7f/ThO2/Dir_lammps
['Th', 'O']
elements: ['Th', '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 = 858.732891
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 35609.032000
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -6166.481047
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 12913.413340
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 4
Current scale = 1.0075
Pressure = 5219.961620
New scale = 1.01
==============================
Iteration 5
Current scale = 1.01
Pressure = -6865.637929
Step reduced to 0.00125
New scale = 1.00875
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.00875
==============================
Iteration 1
Current scale = 1.00875
Pressure = 26609.815500
New scale = 1.01875
==============================
Iteration 2
Current scale = 1.01875
Pressure = -12248.401520
Step reduced to 0.005
New scale = 1.0137500000000002
==============================
Iteration 3
Current scale = 1.0137500000000002
Pressure = 8832.416300
Step reduced to 0.0025
New scale = 1.01625
==============================
Iteration 4
Current scale = 1.01625
Pressure = 1703.540694
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.01625
==============================
Iteration 1
Current scale = 1.01625
Pressure = 28077.926810
New scale = 1.02625
==============================
Iteration 2
Current scale = 1.02625
Pressure = -8526.675736
Step reduced to 0.005
New scale = 1.0212500000000002
==============================
Iteration 3
Current scale = 1.0212500000000002
Pressure = 11299.899537
Step reduced to 0.0025
New scale = 1.0237500000000002
==============================
Iteration 4
Current scale = 1.0237500000000002
Pressure = 3416.501125
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/51fbbefd-21bc-4356-b9e3-7b6c47f5fb7f/ThO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/51fbbefd-21bc-4356-b9e3-7b6c47f5fb7f/ThO2/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 = 6627.53 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6617.8316022584531
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: 1.0237500000000002
==============================
Iteration 1
Current scale = 1.0237500000000002
Pressure = 55585.070700
New scale = 1.0337500000000002
==============================
Iteration 2
Current scale = 1.0337500000000002
Pressure = 29876.953900
New scale = 1.0437500000000002
==============================
Iteration 3
Current scale = 1.0437500000000002
Pressure = 6772.884140
New scale = 1.0537500000000002
==============================
Iteration 4
Current scale = 1.0537500000000002
Pressure = -25300.496270
Step reduced to 0.005
New scale = 1.0487500000000003
==============================
Iteration 5
Current scale = 1.0487500000000003
Pressure = 9140.274490
Step reduced to 0.0025
New scale = 1.0512500000000002
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/51fbbefd-21bc-4356-b9e3-7b6c47f5fb7f/ThO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/51fbbefd-21bc-4356-b9e3-7b6c47f5fb7f/ThO2/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 = 9734.72 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9754.1659159526243
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: 1.0512500000000002
==============================
Iteration 1
Current scale = 1.0512500000000002
Pressure = 23765.247000
New scale = 1.0612500000000002
==============================
Iteration 2
Current scale = 1.0612500000000002
Pressure = 8863.967700
New scale = 1.0712500000000003
==============================
Iteration 3
Current scale = 1.0712500000000003
Pressure = 3566.749650
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/51fbbefd-21bc-4356-b9e3-7b6c47f5fb7f/ThO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/51fbbefd-21bc-4356-b9e3-7b6c47f5fb7f/ThO2/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 = 14278.75 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14260.861077397583
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: 1.0512500000000002
==============================
Iteration 1
Current scale = 1.0512500000000002
Pressure = 19071.357400
New scale = 1.0612500000000002
==============================
Iteration 2
Current scale = 1.0612500000000002
Pressure = 4981.251100
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/51fbbefd-21bc-4356-b9e3-7b6c47f5fb7f/ThO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/51fbbefd-21bc-4356-b9e3-7b6c47f5fb7f/ThO2/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
    3200 |        1 |        0 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3278.76 K
Uncertainty = 13752.17 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13800.434169616792
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0612500000000002
==============================
Iteration 1
Current scale = 1.0612500000000002
Pressure = -8563.777280
Step reduced to 0.005
New scale = 1.0562500000000004
==============================
Iteration 2
Current scale = 1.0562500000000004
Pressure = 6606.556370
Step reduced to 0.0025
New scale = 1.0587500000000003
==============================
Iteration 3
Current scale = 1.0587500000000003
Pressure = 8235.445380
New scale = 1.0612500000000002
==============================
Iteration 4
Current scale = 1.0612500000000002
Pressure = -7559.270397
Step reduced to 0.00125
New scale = 1.0600000000000003
==============================
Iteration 5
Current scale = 1.0600000000000003
Pressure = -4596.627650
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = -5578.672339
Step reduced to 0.005
New scale = 1.0550000000000004
==============================
Iteration 2
Current scale = 1.0550000000000004
Pressure = -2188.633360
Converged!
Now running full trajectory...

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3519.69794594672
STD_LMP = 110.63407671402703
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -8.97317406
  PBE_energy_eV_per_atom = -9.00722095
  N_solid_PBE = 5
  SEM_lammps_solid_PBE = 9.56570862e-03 eV/atom
  SEM_PBE_solid = 9.71312504e-03 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -8.71928802
  PBE_energy_eV_per_atom = -8.75236188
  N_liquid_PBE = 3
  SEM_lammps_liquid_PBE = 6.63806500e-03 eV/atom
  SEM_PBE_liquid = 6.72762542e-03 eV/atom
DH_LMP_raw_PBE = 0.25388604 eV/atom
DH_LMP_PBE = 0.11709687 eV/atom
DH_PBE = 0.11806990 eV/atom
STD_DH_LMP_PBE = 1.16433109e-02 eV/atom
STD_DH_PBE = 1.18154874e-02 eV/atom
COV_DH_PBE_LMP = 1.36836041e-04 (eV/atom)^2
Cp_solid_PBE = 4.27466146e-04 eV/atom/K
Cp_liquid_PBE = 4.27466146e-04 eV/atom/K
Cp_avg_PBE = 4.27466146e-04 eV/atom/K
DeltaT_PBE = 320.00 K
DH_raw_PBE = 0.25485906 eV/atom
MT_PBE = 3548.94508027 K
STD_PBE = 117.42699105 K

=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 3519.69794594672
STD_LMP = 110.63407671402703
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -8.97317406
  R2SCAN_energy_eV_per_atom = -31.95142441
  N_solid_R2SCAN = 5
  SEM_lammps_solid_R2SCAN = 9.56570862e-03 eV/atom
  SEM_R2SCAN_solid = 1.15094043e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -8.71928802
  R2SCAN_energy_eV_per_atom = -31.66284279
  N_liquid_R2SCAN = 3
  SEM_lammps_liquid_R2SCAN = 6.63806500e-03 eV/atom
  SEM_R2SCAN_liquid = 7.16450975e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.25388604 eV/atom
DH_LMP_R2SCAN = 0.11709687 eV/atom
DH_R2SCAN = 0.15179246 eV/atom
STD_DH_LMP_R2SCAN = 1.16433109e-02 eV/atom
STD_DH_R2SCAN = 1.35571600e-02 eV/atom
COV_DH_R2SCAN_LMP = 1.55550361e-04 (eV/atom)^2
Cp_solid_R2SCAN = 4.27466146e-04 eV/atom/K
Cp_liquid_R2SCAN = 4.27466146e-04 eV/atom/K
Cp_avg_R2SCAN = 4.27466146e-04 eV/atom/K
DeltaT_R2SCAN = 320.00 K
DH_raw_R2SCAN = 0.28858163 eV/atom
MT_R2SCAN = 4562.57782006 K
STD_R2SCAN = 167.59065146 K
=== DFT corrections end ===
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = -2221.761390
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0712500000000003
==============================
Iteration 1
Current scale = 1.0712500000000003
Pressure = -1195.972240
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0712500000000003
==============================
Iteration 1
Current scale = 1.0712500000000003
Pressure = 2439.316580
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0712500000000003
==============================
Iteration 1
Current scale = 1.0712500000000003
Pressure = 2664.698710
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/51fbbefd-21bc-4356-b9e3-7b6c47f5fb7f/ThO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/51fbbefd-21bc-4356-b9e3-7b6c47f5fb7f/ThO2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 3
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 |        4 |        0 |        4
    3600 |        1 |        3 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3580.90 K
Uncertainty = 10202.90 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3580.9031413758421 10247.960745329354
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 1 3 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 1 MD duplicate(s) at 4000.00003200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.0712500000000003
==============================
Iteration 1
Current scale = 1.0712500000000003
Pressure = 15507.108490
New scale = 1.0812500000000003
==============================
Iteration 2
Current scale = 1.0812500000000003
Pressure = 179.187730
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/51fbbefd-21bc-4356-b9e3-7b6c47f5fb7f/ThO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/51fbbefd-21bc-4356-b9e3-7b6c47f5fb7f/ThO2/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
sol = 10
liquid = 4
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 |        4 |        0 |        4
    3600 |        1 |        3 |        4
    4000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3579.78 K
Uncertainty = 10800.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3579.7819168637184 10846.852782420883
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 1 3 4
4000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0812500000000003
==============================
Iteration 1
Current scale = 1.0812500000000003
Pressure = 5570.061120
New scale = 1.0912500000000003
==============================
Iteration 2
Current scale = 1.0912500000000003
Pressure = 1106.970880
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0912500000000003
==============================
Iteration 1
Current scale = 1.0912500000000003
Pressure = 297.656030
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0912500000000003
==============================
Iteration 1
Current scale = 1.0912500000000003
Pressure = -5082.912940
Step reduced to 0.005
New scale = 1.0862500000000004
==============================
Iteration 2
Current scale = 1.0862500000000004
Pressure = 4344.788950
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
Wrote /data/qhong7/qhong7/sluschi_auto/51fbbefd-21bc-4356-b9e3-7b6c47f5fb7f/ThO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/51fbbefd-21bc-4356-b9e3-7b6c47f5fb7f/ThO2/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 7
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 |        4 |        0 |        4
    3600 |        1 |        3 |        4
    4000 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3519.68 K
Uncertainty = 110.87 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3519.4226794997062 110.90779849776608
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 1 3 4
4000 0 4 4
 current fit
           1   3519.4226794997062        110.90779849776608     
 possibilities:
 current fit
           0   3519.4226794997062        110.90779849776608     
 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  -9.533877         0.127970          995.201900   15.374153            -7636.276655   0.00000118    up          2.340e-08           P1 (1)     
1500/1  -9.460824         0.191964          1492.876960  15.568678            2228.149077    -0.00000070   down        8.310e-08                      
2000/1  -9.379358         0.258753          2012.283575  15.885125            5618.906593    -0.00000376   down        2.480e-09           P1 (1)     
2800/1  -9.166886         0.357484          2780.094610  16.785636            4725.860543    -0.00000981   down        1.250e-07           P1 (1)     
3200/1  -8.985471         0.413319          3214.316175  18.101549            -20497.361675  -0.00001070   down        1.260e-06           P1 (1)     
3200/2  -8.998548         0.416704          3240.643725  17.985743            -22394.247665  -0.00001041   down        1.970e-07           P1 (1)     
3200/3  -9.021855         0.410519          3192.541610  17.312447            9803.945116    -0.00000089   down        1.090e-07           P1 (1)     
3200/4  -9.052947         0.421336          3276.660065  17.349735            -2436.547810   -0.00000690   down        1.040e-07           P1 (1)     
3600/1  -8.749218         0.459116          3570.474055  19.509003            11195.488372   0.00001130    up          6.760e-05           P1 (1)     
3600/2  -8.735697         0.456311          3548.654795  19.754239            6249.709476    0.00000860    up          2.210e-05           P1 (1)     
3600/3  -8.735846         0.462486          3596.680530  19.738566            7305.702473    0.00000628    up          3.970e-05           P1 (1)     
3600/4  -8.850825         0.462135          3593.950075  18.489691            -6288.967335   -0.00000026   down        1.670e-06           P1 (1)     
4000/1  -8.654360         0.515993          4012.794940  20.327498            16704.392700   0.00000751    up          7.500e-05           P1 (1)     
4000/2  -8.636761         0.514438          4000.701140  20.649366            6564.075163    0.00000620    up          5.120e-05           P1 (1)     
4000/3  -8.671747         0.516766          4018.807355  20.510679            13269.302600   -0.00000199   down        8.730e-05           P1 (1)     
4000/4  -8.657333         0.514766          4003.256245  20.398915            7443.130855    0.00000397    up          5.270e-05           P1 (1)     
500/1   -9.606432         0.063917          497.071894   15.024208            1454.886389    0.00000018    up          5.220e-09           Fm-3m (225)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/51fbbefd-21bc-4356-b9e3-7b6c47f5fb7f/ThO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/51fbbefd-21bc-4356-b9e3-7b6c47f5fb7f/ThO2/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 7
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 |        4 |        0 |        4
    3600 |        1 |        3 |        4
    4000 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3519.70 K
Uncertainty = 110.63 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/51fbbefd-21bc-4356-b9e3-7b6c47f5fb7f/ThO2/Dir_lammps/cost_table.out
Collected 59 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns)  = 59
Total wall time                 = 1:53:46
Total seconds                  = 6826
Total GPU hours                = 1.90
====================================
Submitted POSCAR 
Th1 O2
1.0
   3.4298726199999998   -0.0000000100000000    1.9802381700000000
   1.1432902000000000    3.2337156299999998    1.9802381700000000
   0.0000000000000000   -0.0000000000000000    3.9604763400000000
Th O
1 2
direct
   0.0000000000000000   -0.0000000000000000   -0.0000000000000000 Th
   0.2500000000000000    0.2500000000000000    0.2500000000000000 O
   0.7500000000000000    0.7500000000000000    0.7500000000000000 O

Returned Output Files

No output files have been received yet.