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Job 260b2fbb-45d5-486f-a84a-365a7b079e96

Job Information

Name
CeO2
MLP
Allegro-OAM-L
Space group
Fm-3m (225)
Materials Project
mp-aaaabdws
Status
Completed
Worker
dt-login01.delta.ncsa.illinois.edu-762897
Created
20260611 08:10:04
Updated
20260622 14:33:01

Melting Temperature

uMLIP: 2997 +/- 107 K
Expt Correction: 2723 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:
  -4.4641540000000006        6.3132679999999999       -7.7321419999999996     
  -8.9283099999999997       -6.3132679999999999       -2.0000000002795559E-006
  -4.4641540000000006        6.3132679999999999        7.7321419999999996     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.935    10.935    10.935    90.000    90.000    90.000
In UNIT-cell, number of atoms:    1    2 total:     3
Inverse Matrix is:
  -3.7334419616116304E-002  -7.4668858546119654E-002  -3.7334438930003343E-002
   5.2798867612310431E-002  -5.2798848956530010E-002   5.2798853955331806E-002
  -6.4665134189206552E-002   0.0000000000000000        6.4665134189206552E-002
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/260b2fbb-45d5-486f-a84a-365a7b079e96/CeO2/Dir_lammps
['Ce', 'O']
elements: ['Ce', '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 = -1949.436985
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 = 31996.528400
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -6715.889847
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 13067.054970
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 4
Current scale = 1.0075
Pressure = 3508.028052
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 50401.723100
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = 13208.816410
New scale = 1.0275
==============================
Iteration 3
Current scale = 1.0275
Pressure = -15158.471910
Step reduced to 0.005
New scale = 1.0225000000000002
==============================
Iteration 4
Current scale = 1.0225000000000002
Pressure = -5284.891823
New scale = 1.0175000000000003
==============================
Iteration 5
Current scale = 1.0175000000000003
Pressure = 19050.166400
Step reduced to 0.0025
New scale = 1.0200000000000002
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 35049.873000
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = 8058.097160
New scale = 1.0400000000000003
==============================
Iteration 3
Current scale = 1.0400000000000003
Pressure = -14981.025830
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 4
Current scale = 1.0350000000000004
Pressure = -1913.875764
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/260b2fbb-45d5-486f-a84a-365a7b079e96/CeO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/260b2fbb-45d5-486f-a84a-365a7b079e96/CeO2/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 = 6613.07 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6619.1557805250677
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: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 33890.651300
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = 14840.330690
New scale = 1.0550000000000004
==============================
Iteration 3
Current scale = 1.0550000000000004
Pressure = -8208.786250
Step reduced to 0.005
New scale = 1.0500000000000005
==============================
Iteration 4
Current scale = 1.0500000000000005
Pressure = 1681.815323
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/260b2fbb-45d5-486f-a84a-365a7b079e96/CeO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/260b2fbb-45d5-486f-a84a-365a7b079e96/CeO2/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 = 9737.03 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9749.8536262994148
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: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = 26634.035600
New scale = 1.0600000000000005
==============================
Iteration 2
Current scale = 1.0600000000000005
Pressure = 18346.312090
New scale = 1.0700000000000005
==============================
Iteration 3
Current scale = 1.0700000000000005
Pressure = 5874.722250
New scale = 1.0800000000000005
==============================
Iteration 4
Current scale = 1.0800000000000005
Pressure = -2956.213350
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/260b2fbb-45d5-486f-a84a-365a7b079e96/CeO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/260b2fbb-45d5-486f-a84a-365a7b079e96/CeO2/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 = 14293.35 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14258.811705459280
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: 1.0800000000000005
==============================
Iteration 1
Current scale = 1.0800000000000005
Pressure = -12797.172923
Step reduced to 0.005
New scale = 1.0750000000000006
==============================
Iteration 2
Current scale = 1.0750000000000006
Pressure = -13889.596350
New scale = 1.0700000000000007
==============================
Iteration 3
Current scale = 1.0700000000000007
Pressure = -10619.975210
New scale = 1.0650000000000008
==============================
Iteration 4
Current scale = 1.0650000000000008
Pressure = 5368.306120
Step reduced to 0.0025
New scale = 1.0675000000000008
==============================
Iteration 5
Current scale = 1.0675000000000008
Pressure = -9582.242630
Step reduced to 0.00125
New scale = 1.0662500000000008
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/260b2fbb-45d5-486f-a84a-365a7b079e96/CeO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/260b2fbb-45d5-486f-a84a-365a7b079e96/CeO2/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 = 14381.31 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14397.590960501942
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: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = 6855.279150
New scale = 1.0600000000000005
==============================
Iteration 2
Current scale = 1.0600000000000005
Pressure = -10565.030920
Step reduced to 0.005
New scale = 1.0550000000000006
==============================
Iteration 3
Current scale = 1.0550000000000006
Pressure = -1143.968437
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = 1569.728070
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = 5253.100120
New scale = 1.0650000000000006
==============================
Iteration 2
Current scale = 1.0650000000000006
Pressure = -11827.709380
Step reduced to 0.005
New scale = 1.0600000000000007
==============================
Iteration 3
Current scale = 1.0600000000000007
Pressure = -5033.868740
New scale = 1.0550000000000008
==============================
Iteration 4
Current scale = 1.0550000000000008
Pressure = 2387.063284
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: 1.0662500000000008
==============================
Iteration 1
Current scale = 1.0662500000000008
Pressure = -1674.462675
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0662500000000008
==============================
Iteration 1
Current scale = 1.0662500000000008
Pressure = 1101.364240
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0662500000000008
==============================
Iteration 1
Current scale = 1.0662500000000008
Pressure = 230.555012
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/260b2fbb-45d5-486f-a84a-365a7b079e96/CeO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/260b2fbb-45d5-486f-a84a-365a7b079e96/CeO2/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          = 2998.31 K
Uncertainty = 106.70 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2997.1749349934298 106.90662209324749
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   2997.1749349934298        106.90662209324749     
 possibilities:
 current fit
           0   2997.1749349934298        106.90662209324749     
 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  -8.598925         0.127707          993.159742   14.216063            -1.914304     -0.00000010   down        2.220e-08              
1500/1  -8.518997         0.195101          1517.266895  14.606742            2867.880590   -0.00000253   down        6.940e-08              
2000/1  -8.418368         0.260967          2029.496930  15.137963            2020.395966   -0.00000404   down        2.140e-09              
2800/1  -8.142562         0.357749          2782.156945  16.758047            -1889.741282  0.00000765    up          9.460e-07              
2800/2  -8.134604         0.356415          2771.783015  16.766452            -1840.699305  0.00000449    up          5.480e-07              
2800/3  -8.138665         0.355657          2765.888170  16.756560            -3424.754243  0.00000445    up          9.340e-07              
2800/4  -8.127451         0.356767          2774.518830  16.815832            3437.081581   0.00000512    up          1.030e-06              
3200/1  -7.967554         0.402327          3128.836070  17.643867            22375.525150  0.00001871    up          2.950e-05              
3200/2  -7.948344         0.406308          3159.794400  17.966279            25346.349965  0.00001805    up          6.530e-05              
3200/3  -7.996744         0.413527          3215.936835  17.547198            21082.493239  0.00001153    up          1.910e-05              
3200/4  -7.974148         0.405384          3152.606360  17.811744            14626.807439  0.00001152    up          6.240e-06              
3600/1  -7.863278         0.461310          3587.534305  19.253266            21378.493800  0.00000794    up          1.130e-04              
500/1   -8.674127         0.064438          501.124835   13.854516            1120.249492   -0.00000005   down        8.260e-09              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/260b2fbb-45d5-486f-a84a-365a7b079e96/CeO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/260b2fbb-45d5-486f-a84a-365a7b079e96/CeO2/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          = 2997.58 K
Uncertainty = 106.46 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/260b2fbb-45d5-486f-a84a-365a7b079e96/CeO2/Dir_lammps/cost_table.out
Collected 51 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns)  = 51
Total wall time                 = 9:13:22
Total seconds                  = 33202
Total GPU hours                = 9.22
====================================
Submitted POSCAR 
Ce1 O2
1.0
   3.3481160000000001    0.0000000000000000    1.9330360000000000
   1.1160390000000000    3.1566339999999999    1.9330360000000000
   0.0000000000000000    0.0000000000000000    3.8660709999999998
Ce O
1 2
direct
   0.0000000000000000    0.0000000000000000    0.0000000000000000 Ce
   0.7500000000000000    0.7500000000000000    0.7500000000000000 O
   0.2500000000000000    0.2500000000000000    0.2500000000000000 O

Returned Output Files

No output files have been received yet.