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Job c3f27267-6d04-4024-8f43-d02356383743

Job Information

Name
CaO
MLP
mace-mpa-0-medium
Space group
Fm-3m (225)
Materials Project
mp-aaaaadwf
Status
Completed
Worker
dt-login04.delta.ncsa.illinois.edu-816486
Created
20260706 09:24:12
Updated
20260813 15:45:35

Melting Temperature

uMLIP: 3399 +/- 108 K
PBE Correction: 3247 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:
   6.8687330800000002        2.7753876100000001       -8.4978502599999999     
   7.8499806700000008       -2.7753876100000001        6.7982802299999996     
 -0.98124756999999985       -11.101550440000000       -5.0987101800000003     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.274    10.749    12.256    95.032    87.604    95.471
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
   6.0890267440713533E-002   7.3709270902046709E-002  -3.2047508653332939E-003
   2.2661008480722791E-002  -2.9459310806008242E-002  -7.7047428306992641E-002
  -6.1058727529569465E-002   4.9957140706011371E-002  -2.7753967058895213E-002
In SUPER-cell, number of atoms:   53   53 total:  106
POSCAR_STRCT atoms = 106
Accepted radius = 11 with 106 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/c3f27267-6d04-4024-8f43-d02356383743/CaO/Dir_lammps
['Ca', 'O']
elements: ['Ca', 'O']
counts: [53, 53]
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 = 13021.443450
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -13792.288700
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -1058.042912
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 21313.575700
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -5396.168330
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = 6808.925460
Step reduced to 0.0025
New scale = 1.0125000000000002
==============================
Iteration 4
Current scale = 1.0125000000000002
Pressure = 510.836229
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0125000000000002
==============================
Iteration 1
Current scale = 1.0125000000000002
Pressure = 20807.854900
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = -3841.879488
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = 19437.053600
New scale = 1.0325000000000002
==============================
Iteration 2
Current scale = 1.0325000000000002
Pressure = -1671.353330
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/c3f27267-6d04-4024-8f43-d02356383743/CaO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c3f27267-6d04-4024-8f43-d02356383743/CaO/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 = 6645.97 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6632.3683934790433
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: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = 33446.824400
New scale = 1.0425000000000002
==============================
Iteration 2
Current scale = 1.0425000000000002
Pressure = 15361.858950
New scale = 1.0525000000000002
==============================
Iteration 3
Current scale = 1.0525000000000002
Pressure = 215.132213
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/c3f27267-6d04-4024-8f43-d02356383743/CaO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c3f27267-6d04-4024-8f43-d02356383743/CaO/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 = 9734.35 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9743.6343008947752
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: 1.0525000000000002
==============================
Iteration 1
Current scale = 1.0525000000000002
Pressure = 53119.760100
New scale = 1.0625000000000002
==============================
Iteration 2
Current scale = 1.0625000000000002
Pressure = 38135.286100
New scale = 1.0725000000000002
==============================
Iteration 3
Current scale = 1.0725000000000002
Pressure = 22489.953748
New scale = 1.0825000000000002
==============================
Iteration 4
Current scale = 1.0825000000000002
Pressure = 18638.896100
New scale = 1.0925000000000002
==============================
Iteration 5
Current scale = 1.0925000000000002
Pressure = 19802.649100
New scale = 1.1025000000000003
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/c3f27267-6d04-4024-8f43-d02356383743/CaO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c3f27267-6d04-4024-8f43-d02356383743/CaO/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 = 14285.71 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14300.258686643556
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: 1.1025000000000003
==============================
Iteration 1
Current scale = 1.1025000000000003
Pressure = -28441.909841
Step reduced to 0.005
New scale = 1.0975000000000004
==============================
Iteration 2
Current scale = 1.0975000000000004
Pressure = -25246.954000
New scale = 1.0925000000000005
==============================
Iteration 3
Current scale = 1.0925000000000005
Pressure = -21728.981841
New scale = 1.0875000000000006
==============================
Iteration 4
Current scale = 1.0875000000000006
Pressure = -17205.141160
New scale = 1.0825000000000007
==============================
Iteration 5
Current scale = 1.0825000000000007
Pressure = -18468.252980
New scale = 1.0775000000000008
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/c3f27267-6d04-4024-8f43-d02356383743/CaO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c3f27267-6d04-4024-8f43-d02356383743/CaO/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 = 13785.67 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13814.527549127983
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: 1.0775000000000008
==============================
Iteration 1
Current scale = 1.0775000000000008
Pressure = -14248.905665
Step reduced to 0.005
New scale = 1.072500000000001
==============================
Iteration 2
Current scale = 1.072500000000001
Pressure = -8971.942830
New scale = 1.067500000000001
==============================
Iteration 3
Current scale = 1.067500000000001
Pressure = 1438.299950
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.067500000000001
==============================
Iteration 1
Current scale = 1.067500000000001
Pressure = -7233.598070
Step reduced to 0.005
New scale = 1.062500000000001
==============================
Iteration 2
Current scale = 1.062500000000001
Pressure = 2201.338480
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.062500000000001
==============================
Iteration 1
Current scale = 1.062500000000001
Pressure = -416.823795
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: 1.1025000000000003
==============================
Iteration 1
Current scale = 1.1025000000000003
Pressure = 11872.457123
New scale = 1.1125000000000003
==============================
Iteration 2
Current scale = 1.1125000000000003
Pressure = 8775.505670
New scale = 1.1225000000000003
==============================
Iteration 3
Current scale = 1.1225000000000003
Pressure = 3110.296800
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.1225000000000003
==============================
Iteration 1
Current scale = 1.1225000000000003
Pressure = 8719.771950
New scale = 1.1325000000000003
==============================
Iteration 2
Current scale = 1.1325000000000003
Pressure = 4500.224600
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.1325000000000003
==============================
Iteration 1
Current scale = 1.1325000000000003
Pressure = 1473.835970
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/c3f27267-6d04-4024-8f43-d02356383743/CaO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c3f27267-6d04-4024-8f43-d02356383743/CaO/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 9
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 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3398.52 K
Uncertainty = 107.68 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3398.5654334640103 107.68227131699709
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 0 4 4
 current fit
           1   3398.5654334640103        107.68227131699709     
 possibilities:
 current fit
           0   3398.5654334640103        107.68227131699709     
 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  -6.305048         0.127027          987.384327   14.814217            1336.201172   0.00000005    up          7.570e-08              
1500/1  -6.227619         0.190227          1478.638305  15.267688            -36.987416    0.00000067    up          3.080e-08              
2000/1  -6.150041         0.260219          2022.680675  15.762432            -2652.145402  0.00000008    up          7.750e-08              
2800/1  -5.992951         0.363863          2828.306535  16.785140            -670.570801   0.00000094    up          5.180e-07              
3200/1  -5.861753         0.413610          3214.988720  17.790385            -1494.370559  -0.00000224   down        2.930e-07              
3200/2  -5.876792         0.414097          3218.778740  17.684383            -144.621324   -0.00000230   down        3.110e-07              
3200/3  -5.837589         0.406281          3158.019520  17.744425            4462.939481   0.00000820    up          3.290e-07              
3200/4  -5.874335         0.409381          3182.116755  17.510570            1878.665672   0.00000664    up          6.360e-07              
3600/1  -5.508732         0.457586          3556.817275  21.101157            12822.552949  0.00000774    up          1.830e-04              
3600/2  -5.500198         0.463941          3606.216025  21.619266            7621.452624   0.00000488    up          2.030e-04              
3600/3  -5.483831         0.458303          3562.389860  21.883155            7505.892052   0.00000494    up          1.920e-04              
3600/4  -5.483549         0.460145          3576.705505  21.914039            6686.330295   0.00000637    up          1.740e-04              
500/1   -6.375931         0.065017          505.379031   14.448613            -55.102233    -0.00000003   down        9.170e-09              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/c3f27267-6d04-4024-8f43-d02356383743/CaO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c3f27267-6d04-4024-8f43-d02356383743/CaO/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 9
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 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3398.24 K
Uncertainty = 107.78 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/c3f27267-6d04-4024-8f43-d02356383743/CaO/Dir_lammps/cost_table.out
Collected 49 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns)  = 49
Total wall time                 = 28:59:55
Total seconds                  = 104395
Total GPU hours                = 29.00
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3398.2399289687364
STD_LMP = 107.77690872581788
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -5.85169564
  PBE_energy_eV_per_atom = -5.83275291
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -5.48774057
  PBE_energy_eV_per_atom = -5.48153985
DH_LMP_raw_PBE = 0.36395507 eV/atom
DH_LMP_PBE = 0.28626536 eV/atom
DH_PBE = 0.27352335 eV/atom
Cp_solid_PBE = 1.94224275e-04 eV/atom/K
Cp_liquid_PBE = 1.94224275e-04 eV/atom/K
Cp_avg_PBE = 1.94224275e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.35121306 eV/atom
MT_PBE = 3246.98027436 K
Submitted POSCAR 
Ca1 O1
1.0
   2.9437427500000002    0.0000000000000000    1.6995700600000001
   0.9812475800000000    2.7753876100000001    1.6995700600000001
   0.0000000000000000   -0.0000000000000000    3.3991401099999998
Ca O
1 1
direct
  -0.0000000000000000   -0.0000000000000000    0.0000000000000000 Ca
   0.5000000000000000    0.5000000000000000    0.5000000000000000 O

Returned Output Files

No output files have been received yet.