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Job 2ba0a8c8-8f15-4620-a8e8-e02eb96a6a32

Job Information

Name
CaO
MLP
mace-mpa-0-medium
Space group
Fm-3m (225)
Materials Project
mp-aaaaadwf
Status
Completed
Worker
dt-login03.delta.ncsa.illinois.edu-172330
Created
20260803 13:28:18
Updated
20260813 15:40:09

Melting Temperature

uMLIP: 2598 +/- 109 K
PBE Correction: 2585 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/2ba0a8c8-8f15-4620-a8e8-e02eb96a6a32/CaO/Dir_lammps
['Ca', 'O']
elements: ['Ca', 'O']
counts: [53, 53]
solid atom IDs: 1:106
liquid atom IDs: 107:212
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 = 12121.417540
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -14001.195700
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -1324.365143
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 = 17288.086230
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -7382.705400
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = 5561.173600
Step reduced to 0.0025
New scale = 1.0125000000000002
==============================
Iteration 4
Current scale = 1.0125000000000002
Pressure = -984.250780
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 = 21563.092700
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = -1675.950334
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 = 52072.128400
New scale = 1.0325000000000002
==============================
Iteration 2
Current scale = 1.0325000000000002
Pressure = 36867.183100
New scale = 1.0425000000000002
==============================
Iteration 3
Current scale = 1.0425000000000002
Pressure = 19267.684927
New scale = 1.0525000000000002
==============================
Iteration 4
Current scale = 1.0525000000000002
Pressure = 6442.066580
New scale = 1.0625000000000002
==============================
Iteration 5
Current scale = 1.0625000000000002
Pressure = -6037.825180
Step reduced to 0.005
New scale = 1.0575000000000003
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/2ba0a8c8-8f15-4620-a8e8-e02eb96a6a32/CaO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2ba0a8c8-8f15-4620-a8e8-e02eb96a6a32/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 = 6626.22 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6620.4348418684167
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: 1.0575000000000003
==============================
Iteration 1
Current scale = 1.0575000000000003
Pressure = 34809.339350
New scale = 1.0675000000000003
==============================
Iteration 2
Current scale = 1.0675000000000003
Pressure = 27454.485500
New scale = 1.0775000000000003
==============================
Iteration 3
Current scale = 1.0775000000000003
Pressure = 16495.059000
New scale = 1.0875000000000004
==============================
Iteration 4
Current scale = 1.0875000000000004
Pressure = 12343.142230
New scale = 1.0975000000000004
==============================
Iteration 5
Current scale = 1.0975000000000004
Pressure = 1831.201181
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/2ba0a8c8-8f15-4620-a8e8-e02eb96a6a32/CaO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2ba0a8c8-8f15-4620-a8e8-e02eb96a6a32/CaO/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 = 10786.02 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10805.552334803015
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: 1.0575000000000003
==============================
Iteration 1
Current scale = 1.0575000000000003
Pressure = 17218.010100
New scale = 1.0675000000000003
==============================
Iteration 2
Current scale = 1.0675000000000003
Pressure = 4948.040810
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/2ba0a8c8-8f15-4620-a8e8-e02eb96a6a32/CaO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2ba0a8c8-8f15-4620-a8e8-e02eb96a6a32/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
    2400 |        1 |        0 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2452.14 K
Uncertainty = 10433.19 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10431.645353277738
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0675000000000003
==============================
Iteration 1
Current scale = 1.0675000000000003
Pressure = 8992.918650
New scale = 1.0775000000000003
==============================
Iteration 2
Current scale = 1.0775000000000003
Pressure = -442.245774
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0775000000000003
==============================
Iteration 1
Current scale = 1.0775000000000003
Pressure = -1922.801960
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0775000000000003
==============================
Iteration 1
Current scale = 1.0775000000000003
Pressure = 177.097937
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0975000000000004
==============================
Iteration 1
Current scale = 1.0975000000000004
Pressure = -2675.687640
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0975000000000004
==============================
Iteration 1
Current scale = 1.0975000000000004
Pressure = -5587.461068
Step reduced to 0.005
New scale = 1.0925000000000005
==============================
Iteration 2
Current scale = 1.0925000000000005
Pressure = -2958.577060
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0925000000000005
==============================
Iteration 1
Current scale = 1.0925000000000005
Pressure = 17.868690
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/2ba0a8c8-8f15-4620-a8e8-e02eb96a6a32/CaO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2ba0a8c8-8f15-4620-a8e8-e02eb96a6a32/CaO/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
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
    2400 |        4 |        0 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2598.41 K
Uncertainty = 109.02 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2598.2480748444818 108.87176658491170
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 0 4 4
 current fit
           1   2598.2480748444818        108.87176658491170     
 possibilities:
 current fit
           0   2598.2480748444818        108.87176658491170     
 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  -6.304589         0.127039          987.471180   14.830112            -353.749994   0.00000058    up          4.280e-09              
1500/1  -6.229054         0.191190          1486.116420  15.263035            -1254.366933  0.00000003    up          1.030e-08              
2000/1  -6.157547         0.257817          2004.015790  15.499840            10651.483725  -0.00001009   down        1.300e-07              
2400/1  -6.069543         0.309651          2406.921045  16.263748            -503.624876   -0.00001180   down        8.810e-08              
2400/2  -6.051168         0.310079          2410.241810  16.544586            -8197.828130  -0.00001649   down        2.100e-07              
2400/3  -6.067563         0.311428          2420.732685  16.301812            -1238.405933  -0.00001541   down        5.590e-08              
2400/4  -6.057624         0.311927          2424.605630  16.451223            -5309.896923  -0.00001658   down        9.780e-08              
2800/1  -5.673511         0.362299          2816.153495  19.757106            10074.983235  0.00000799    up          1.250e-04              
2800/2  -5.680915         0.362270          2815.928405  19.631081            11390.916459  0.00000714    up          6.960e-05              
2800/3  -5.668448         0.357556          2779.282930  19.710588            14025.143075  0.00000594    up          8.450e-05              
2800/4  -5.784783         0.360500          2802.170585  18.691973            -1745.589019  -0.00000107   down        2.180e-05              
500/1   -6.375780         0.064893          504.414599   14.461837            -711.641792   0.00000003    up          1.650e-09              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/2ba0a8c8-8f15-4620-a8e8-e02eb96a6a32/CaO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2ba0a8c8-8f15-4620-a8e8-e02eb96a6a32/CaO/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
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
    2400 |        4 |        0 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2598.18 K
Uncertainty = 108.64 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/2ba0a8c8-8f15-4620-a8e8-e02eb96a6a32/CaO/Dir_lammps/cost_table.out
Collected 41 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 41
Total wall time                 = 25:39:46
Total seconds                  = 92386
Total GPU hours                = 25.66
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2598.1828474753393
STD_LMP = 108.6390683005203
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -6.08025873
  PBE_energy_eV_per_atom = -6.05810079
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -5.69709469
  PBE_energy_eV_per_atom = -5.67652263
DH_LMP_raw_PBE = 0.38316403 eV/atom
DH_LMP_PBE = 0.32284052 eV/atom
DH_PBE = 0.32125464 eV/atom
Cp_solid_PBE = 1.50808787e-04 eV/atom/K
Cp_liquid_PBE = 1.50808787e-04 eV/atom/K
Cp_avg_PBE = 1.50808787e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.38157816 eV/atom
MT_PBE = 2585.41991372 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.