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Job 249ea60c-a9ac-4570-8622-6fdb7f2ef950

Job Information

Name
MgO
MLP
MatterSim-v1.0.0-5M
Space group
Fm-3m (225)
Materials Project
mp-aaaaabwr
Status
Completed
Worker
sc046-949877
Created
20260810 12:02:03
Updated
20260919 20:49:54

Melting Temperature

uMLIP: 2997 +/- 107 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:
  -5.1365851399999993       -7.2642264000000001        5.9312104000000003     
  -2.5682911000000002        7.2642264000000001        7.4140189700000008     
  -9.4170705600000009        2.4214088000000000       -4.4484137700000002     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.693    10.693    10.693    85.588    87.796    87.796
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
  -4.1296182136481799E-002  -1.4748655139693921E-002  -7.9642580990363629E-002
  -6.6744690891778147E-002   6.4658895009979220E-002   1.8771965410296007E-002
   5.1090768734678479E-002   6.6417999486375140E-002  -4.5981692255089981E-002
In SUPER-cell, number of atoms:   66   66 total:  132
POSCAR_STRCT atoms = 132
Accepted radius = 11 with 132 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/249ea60c-a9ac-4570-8622-6fdb7f2ef950/MgO/Dir_lammps
['Mg', 'O']
elements: ['Mg', 'O']
counts: [66, 66]
solid atom IDs: 1:132
liquid atom IDs: 133:264
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 = 36523.727500
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -3735.130725
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 26635.798400
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = -11518.616510
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 3
Current scale = 1.0150000000000001
Pressure = 7332.415530
Step reduced to 0.0025
New scale = 1.0175
==============================
Iteration 4
Current scale = 1.0175
Pressure = -2041.647459
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0175
==============================
Iteration 1
Current scale = 1.0175
Pressure = 31331.226200
New scale = 1.0275
==============================
Iteration 2
Current scale = 1.0275
Pressure = -2166.266480
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = 24871.468390
New scale = 1.0375
==============================
Iteration 2
Current scale = 1.0375
Pressure = -2797.250510
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/249ea60c-a9ac-4570-8622-6fdb7f2ef950/MgO/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/249ea60c-a9ac-4570-8622-6fdb7f2ef950/MgO/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 = 6615.31 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6609.0174163422162
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: 1.0375
==============================
Iteration 1
Current scale = 1.0375
Pressure = 125443.996700
New scale = 1.0475
==============================
Iteration 2
Current scale = 1.0475
Pressure = 82897.815100
New scale = 1.0575
==============================
Iteration 3
Current scale = 1.0575
Pressure = 59887.511100
New scale = 1.0675000000000001
==============================
Iteration 4
Current scale = 1.0675000000000001
Pressure = 38802.608300
New scale = 1.0775000000000001
==============================
Iteration 5
Current scale = 1.0775000000000001
Pressure = 21209.621300
New scale = 1.0875000000000001
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/249ea60c-a9ac-4570-8622-6fdb7f2ef950/MgO/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/249ea60c-a9ac-4570-8622-6fdb7f2ef950/MgO/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 = 9713.86 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9715.8625525016105
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: 1.0875000000000001
==============================
Iteration 1
Current scale = 1.0875000000000001
Pressure = 51868.601100
New scale = 1.0975000000000001
==============================
Iteration 2
Current scale = 1.0975000000000001
Pressure = 44682.701500
New scale = 1.1075000000000002
==============================
Iteration 3
Current scale = 1.1075000000000002
Pressure = 22216.900410
New scale = 1.1175000000000002
==============================
Iteration 4
Current scale = 1.1175000000000002
Pressure = 20968.103340
New scale = 1.1275000000000002
==============================
Iteration 5
Current scale = 1.1275000000000002
Pressure = 8444.283500
New scale = 1.1375000000000002
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/249ea60c-a9ac-4570-8622-6fdb7f2ef950/MgO/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/249ea60c-a9ac-4570-8622-6fdb7f2ef950/MgO/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 = 14274.99 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14264.617864017566
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: 1.0875000000000001
==============================
Iteration 1
Current scale = 1.0875000000000001
Pressure = 38771.424000
New scale = 1.0975000000000001
==============================
Iteration 2
Current scale = 1.0975000000000001
Pressure = 20206.492500
New scale = 1.1075000000000002
==============================
Iteration 3
Current scale = 1.1075000000000002
Pressure = 14058.725600
New scale = 1.1175000000000002
==============================
Iteration 4
Current scale = 1.1175000000000002
Pressure = 9997.936630
New scale = 1.1275000000000002
==============================
Iteration 5
Current scale = 1.1275000000000002
Pressure = 7450.672564
New scale = 1.1375000000000002
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/249ea60c-a9ac-4570-8622-6fdb7f2ef950/MgO/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/249ea60c-a9ac-4570-8622-6fdb7f2ef950/MgO/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 = 14402.11 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14366.392712046583
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: 1.0875000000000001
==============================
Iteration 1
Current scale = 1.0875000000000001
Pressure = 2982.517400
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0875000000000001
==============================
Iteration 1
Current scale = 1.0875000000000001
Pressure = 10289.781930
New scale = 1.0975000000000001
==============================
Iteration 2
Current scale = 1.0975000000000001
Pressure = -8676.960960
Step reduced to 0.005
New scale = 1.0925000000000002
==============================
Iteration 3
Current scale = 1.0925000000000002
Pressure = 908.428180
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0925000000000002
==============================
Iteration 1
Current scale = 1.0925000000000002
Pressure = 10481.335300
New scale = 1.1025000000000003
==============================
Iteration 2
Current scale = 1.1025000000000003
Pressure = -16492.585320
Step reduced to 0.005
New scale = 1.0975000000000004
==============================
Iteration 3
Current scale = 1.0975000000000004
Pressure = 5623.716829
Step reduced to 0.0025
New scale = 1.1000000000000003
==============================
Iteration 4
Current scale = 1.1000000000000003
Pressure = -5604.056230
Step reduced to 0.00125
New scale = 1.0987500000000003
==============================
Iteration 5
Current scale = 1.0987500000000003
Pressure = 4166.331899
Converged!
Now running full trajectory...

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 0
MT_LMP = 2997.4648677920054
STD_LMP = 106.71766734311477
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = N/A
  PBE_energy_eV_per_atom = N/A
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = N/A
  PBE_energy_eV_per_atom = N/A
DH_LMP_raw_PBE = N/A
DH_LMP_PBE = N/A
DH_PBE = N/A
MT_PBE = N/A

=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 2997.4648677920054
STD_LMP = 106.71766734311477
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = N/A
  R2SCAN_energy_eV_per_atom = N/A
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = N/A
  R2SCAN_energy_eV_per_atom = N/A
DH_LMP_raw_R2SCAN = N/A
DH_LMP_R2SCAN = N/A
DH_R2SCAN = N/A
MT_R2SCAN = N/A
=== DFT corrections end ===
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.1375000000000002
==============================
Iteration 1
Current scale = 1.1375000000000002
Pressure = -7148.478020
Step reduced to 0.005
New scale = 1.1325000000000003
==============================
Iteration 2
Current scale = 1.1325000000000003
Pressure = -3821.038250
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.1325000000000003
==============================
Iteration 1
Current scale = 1.1325000000000003
Pressure = -2596.342420
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.1325000000000003
==============================
Iteration 1
Current scale = 1.1325000000000003
Pressure = -7599.451420
Step reduced to 0.005
New scale = 1.1275000000000004
==============================
Iteration 2
Current scale = 1.1275000000000004
Pressure = -364.219900
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/249ea60c-a9ac-4570-8622-6fdb7f2ef950/MgO/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/249ea60c-a9ac-4570-8622-6fdb7f2ef950/MgO/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          = 2997.15 K
Uncertainty = 106.64 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2997.0255036619283 106.55623667231355
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   2997.0255036619283        106.55623667231355     
 possibilities:
 current fit
           0   2997.0255036619283        106.55623667231355     
 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  -5.798130         0.128598          998.660076   10.112100            -283.190004    0.00000003    up          1.980e-08           Fm-3m (225)
1500/1  -5.725548         0.195334          1516.917485  10.382542            -372.114657    -0.00000104   down        4.430e-08           P1 (1)     
2000/1  -5.638303         0.254833          1978.972480  10.697928            1331.672808    0.00000066    up          6.110e-08           P1 (1)     
2800/1  -5.434342         0.360093          2796.392590  11.835209            -19104.165550  -0.00001428   down        1.510e-08           P1 (1)     
2800/2  -5.446301         0.360290          2797.922510  11.718472            -15468.776800  -0.00001402   down        2.610e-08           P1 (1)     
2800/3  -5.441087         0.366524          2846.331420  11.815957            -21245.370350  -0.00001589   down        1.620e-07           P1 (1)     
2800/4  -5.406981         0.363234          2820.788900  12.120844            -32472.651900  -0.00001937   down        4.880e-07           P1 (1)     
3200/1  -5.042868         0.406814          3159.218945  14.770929            12445.624380   0.00000421    up          1.330e-04           P1 (1)     
3200/2  -5.040740         0.403859          3136.265965  14.751189            11727.516824   0.00000696    up          1.130e-04           P1 (1)     
3200/3  -5.046169         0.410853          3190.583530  14.686987            6985.837810    0.00000421    up          1.200e-04           P1 (1)     
3200/4  -5.050553         0.410351          3186.680415  14.620561            15156.161410   0.00000457    up          1.450e-04           P1 (1)     
3600/1  -4.960722         0.460700          3577.679330  15.075000            17289.291000   0.00000834    up          1.990e-04           P1 (1)     
500/1   -5.868352         0.064123          497.966070   9.869885             -729.904999    0.00000023    up          8.220e-09           P1 (1)     
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/249ea60c-a9ac-4570-8622-6fdb7f2ef950/MgO/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/249ea60c-a9ac-4570-8622-6fdb7f2ef950/MgO/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          = 2997.46 K
Uncertainty = 106.72 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/249ea60c-a9ac-4570-8622-6fdb7f2ef950/MgO/Dir_lammps/cost_table.out
Collected 52 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns)  = 52
Total wall time                 = 1:59:47
Total seconds                  = 7187
Total GPU hours                = 2.00
====================================
Submitted POSCAR 
Mg1 O1
1.0
   2.5682920600000001   -0.0000000000000000    1.4828045900000000
   0.8560976800000000    2.4214088000000000    1.4828045900000000
  -0.0000000100000000   -0.0000000000000000    2.9656071900000001
Mg O
1 1
direct
   0.0000000000000000    0.0000000000000000   -0.0000000000000000 Mg
   0.5000000000000000    0.5000000000000000    0.5000000000000000 O

Returned Output Files

No output files have been received yet.