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Job 3e78d581-4b15-478a-abc3-c6ef9a020054

Job Information

Name
CaO
MLP
Allegro-OAM-L
Space group
Fm-3m (225)
Materials Project
mp-2605
Status
Completed
Worker
sol-login04-2210984
Created
20260522 11:18:28
Updated
20260622 14:33:10

Melting Temperature

uMLIP: 3399 +/- 108 K
PBE Correction: 3188 K
Expt Correction: 2899 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
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/3e78d581-4b15-478a-abc3-c6ef9a020054/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 = 14023.892500
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -11541.426580
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 754.855815
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 = 20858.844900
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -5716.673290
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = 7534.186910
Step reduced to 0.0025
New scale = 1.0125000000000002
==============================
Iteration 4
Current scale = 1.0125000000000002
Pressure = 900.427770
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 = 21111.760600
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = -2224.023976
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 = 22929.358100
New scale = 1.0325000000000002
==============================
Iteration 2
Current scale = 1.0325000000000002
Pressure = 231.214829
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/3e78d581-4b15-478a-abc3-c6ef9a020054/CaO/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3e78d581-4b15-478a-abc3-c6ef9a020054/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 = 6620.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6623.5773596515783
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 = 42943.183000
New scale = 1.0425000000000002
==============================
Iteration 2
Current scale = 1.0425000000000002
Pressure = 12637.501520
New scale = 1.0525000000000002
==============================
Iteration 3
Current scale = 1.0525000000000002
Pressure = -3736.646780
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/3e78d581-4b15-478a-abc3-c6ef9a020054/CaO/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3e78d581-4b15-478a-abc3-c6ef9a020054/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 = 9738.26 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9731.8647958376441
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 = 34443.023200
New scale = 1.0625000000000002
==============================
Iteration 2
Current scale = 1.0625000000000002
Pressure = 39080.144600
New scale = 1.0725000000000002
==============================
Iteration 3
Current scale = 1.0725000000000002
Pressure = 19215.136470
New scale = 1.0825000000000002
==============================
Iteration 4
Current scale = 1.0825000000000002
Pressure = 19048.998400
New scale = 1.0925000000000002
==============================
Iteration 5
Current scale = 1.0925000000000002
Pressure = 2182.278759
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/3e78d581-4b15-478a-abc3-c6ef9a020054/CaO/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3e78d581-4b15-478a-abc3-c6ef9a020054/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 = 14261.16 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14282.998342550853
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: 1.0525000000000002
==============================
Iteration 1
Current scale = 1.0525000000000002
Pressure = 38878.693800
New scale = 1.0625000000000002
==============================
Iteration 2
Current scale = 1.0625000000000002
Pressure = 15859.008960
New scale = 1.0725000000000002
==============================
Iteration 3
Current scale = 1.0725000000000002
Pressure = 3235.658399
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/3e78d581-4b15-478a-abc3-c6ef9a020054/CaO/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3e78d581-4b15-478a-abc3-c6ef9a020054/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 = 13793.32 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13772.291805365057
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: 1.0725000000000002
==============================
Iteration 1
Current scale = 1.0725000000000002
Pressure = 4222.079714
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0725000000000002
==============================
Iteration 1
Current scale = 1.0725000000000002
Pressure = 8486.233825
New scale = 1.0825000000000002
==============================
Iteration 2
Current scale = 1.0825000000000002
Pressure = 8364.295440
New scale = 1.0925000000000002
==============================
Iteration 3
Current scale = 1.0925000000000002
Pressure = -11936.712884
Step reduced to 0.005
New scale = 1.0875000000000004
==============================
Iteration 4
Current scale = 1.0875000000000004
Pressure = -9975.921599
New scale = 1.0825000000000005
==============================
Iteration 5
Current scale = 1.0825000000000005
Pressure = -1371.183693
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0825000000000005
==============================
Iteration 1
Current scale = 1.0825000000000005
Pressure = -950.750465
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: 1.0925000000000002
==============================
Iteration 1
Current scale = 1.0925000000000002
Pressure = 11923.145000
New scale = 1.1025000000000003
==============================
Iteration 2
Current scale = 1.1025000000000003
Pressure = 7451.950670
New scale = 1.1125000000000003
==============================
Iteration 3
Current scale = 1.1125000000000003
Pressure = 3636.358410
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.1125000000000003
==============================
Iteration 1
Current scale = 1.1125000000000003
Pressure = 1976.645803
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.1125000000000003
==============================
Iteration 1
Current scale = 1.1125000000000003
Pressure = 6779.378160
New scale = 1.1225000000000003
==============================
Iteration 2
Current scale = 1.1225000000000003
Pressure = -26.875920
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/3e78d581-4b15-478a-abc3-c6ef9a020054/CaO/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3e78d581-4b15-478a-abc3-c6ef9a020054/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          = 3399.41 K
Uncertainty = 107.93 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3398.8162468588203 107.29893005542345
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   3398.8162468588203        107.29893005542345     
 possibilities:
 current fit
           0   3398.8162468588203        107.29893005542345     
 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  -6.304973         0.128350          997.665228   14.851835            901.964130     0.00000018    up          1.250e-08           P1 (1)
1500/1  -6.225059         0.189644          1474.104550  15.317046            -956.327324    0.00000123    up          5.850e-08           P1 (1)
2000/1  -6.142615         0.256716          1995.450340  15.845310            -1524.077841   0.00000139    up          1.370e-07           P1 (1)
2800/1  -5.973560         0.356043          2767.525585  17.049497            -4649.793550   -0.00000156   down        2.990e-07           P1 (1)
3200/1  -5.865823         0.408016          3171.512780  17.805316            -2156.784857   0.00000311    up          6.120e-07           P1 (1)
3200/2  -5.870586         0.409634          3184.084895  17.754450            -3719.273193   0.00000067    up          8.070e-08           P1 (1)
3200/3  -5.830955         0.408169          3172.699990  18.303839            -10892.657560  -0.00000861   down        1.490e-07           P1 (1)
3200/4  -5.860716         0.406763          3161.770430  17.777251            29.591975      -0.00000365   down        7.840e-07           P1 (1)
3600/1  -5.522560         0.462149          3592.287355  20.737185            17828.487485   0.00000931    up          2.820e-04           P1 (1)
3600/2  -5.513572         0.459142          3568.910705  21.279452            12944.415140   0.00000685    up          1.680e-04           P1 (1)
3600/3  -5.502827         0.459894          3574.759060  21.216542            12156.618087   0.00000909    up          1.440e-04           P1 (1)
3600/4  -5.509458         0.459213          3569.460550  21.460289            9180.821381    0.00000545    up          2.590e-04           P1 (1)
500/1   -6.375646         0.064180          498.868320   14.498674            -13.349347     0.00000007    up          2.050e-10           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/3e78d581-4b15-478a-abc3-c6ef9a020054/CaO/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3e78d581-4b15-478a-abc3-c6ef9a020054/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          = 3399.24 K
Uncertainty = 107.93 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/3e78d581-4b15-478a-abc3-c6ef9a020054/CaO/Dir_lammps/cost_table.out
Collected 48 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns)  = 48
Total wall time                 = 13:35:16
Total seconds                  = 48916
Total GPU hours                = 13.59
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3399.2385969144116
STD_LMP = 107.93029271321804
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -5.85940283
  PBE_energy_eV_per_atom = -5.82721886
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -5.50399340
  PBE_energy_eV_per_atom = -5.48916064
DH_LMP_raw_PBE = 0.35540943 eV/atom
DH_LMP_PBE = 0.27925367 eV/atom
DH_PBE = 0.26190245 eV/atom
Cp_solid_PBE = 1.90389415e-04 eV/atom/K
Cp_liquid_PBE = 1.90389415e-04 eV/atom/K
Cp_avg_PBE = 1.90389415e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.33805822 eV/atom
MT_PBE = 3188.02947028 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.