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Job a9964e5a-2678-42ad-beae-f8e8d7e72b4a

Job Information

Name
MgO2
MLP
MatterSim-v1.0.0-5M
Space group
Pa-3 (205)
Materials Project
mp-aaaaadvp
Status
Completed
Worker
sc032-3979191
Created
20260913 04:53:51
Updated
20260919 20:51:20

Melting Temperature

uMLIP: 1250 +/- 36 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 = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
   0.0000000000000000        9.6572249400000008       -9.6572249400000008     
   0.0000000000000000        9.6572249400000008        9.6572249400000008     
   14.485837410000002        0.0000000000000000        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    13.657    13.657    14.486    90.000    90.000    90.000
In UNIT-cell, number of atoms:    4    8 total:    12
Inverse Matrix is:
   0.0000000000000000       -0.0000000000000000        6.9032943812393638E-002
   5.1774707859295235E-002   5.1774707859295235E-002  -0.0000000000000000     
  -5.1774707859295235E-002   5.1774707859295235E-002   0.0000000000000000     
In SUPER-cell, number of atoms:   96  192 total:  288
POSCAR_STRCT atoms = 288
Accepted radius = 14 with 288 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/a9964e5a-2678-42ad-beae-f8e8d7e72b4a/Mg4O8/Dir_lammps
['Mg', 'O']
elements: ['Mg', 'O']
counts: [96, 192]
solid atom IDs: 1:288
liquid atom IDs: 289:576
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 = 57768.344300
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 24046.479400
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = -8308.490870
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 4
Current scale = 1.0150000000000001
Pressure = 6828.762209
Step reduced to 0.0025
New scale = 1.0175
==============================
Iteration 5
Current scale = 1.0175
Pressure = 452.134131
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0175
==============================
Iteration 1
Current scale = 1.0175
Pressure = 63647.427700
New scale = 1.0275
==============================
Iteration 2
Current scale = 1.0275
Pressure = 36020.719740
New scale = 1.0375
==============================
Iteration 3
Current scale = 1.0375
Pressure = 7257.392020
New scale = 1.0475
==============================
Iteration 4
Current scale = 1.0475
Pressure = 3720.741468
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0475
==============================
Iteration 1
Current scale = 1.0475
Pressure = 23418.048000
New scale = 1.0575
==============================
Iteration 2
Current scale = 1.0575
Pressure = 12631.176100
New scale = 1.0675000000000001
==============================
Iteration 3
Current scale = 1.0675000000000001
Pressure = -2833.199150
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0675000000000001
==============================
Iteration 1
Current scale = 1.0675000000000001
Pressure = 16338.728000
New scale = 1.0775000000000001
==============================
Iteration 2
Current scale = 1.0775000000000001
Pressure = 10883.368020
New scale = 1.0875000000000001
==============================
Iteration 3
Current scale = 1.0875000000000001
Pressure = -3024.508520
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/a9964e5a-2678-42ad-beae-f8e8d7e72b4a/Mg4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a9964e5a-2678-42ad-beae-f8e8d7e72b4a/Mg4O8/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1007.98 K
Uncertainty = 7585.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7607.2004694425368
500 1 0 1
1000 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1250.0000000000000 K
1250, 1250, 1
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.0475
==============================
Iteration 1
Current scale = 1.0475
Pressure = 17467.062300
New scale = 1.0575
==============================
Iteration 2
Current scale = 1.0575
Pressure = -2359.685400
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/a9964e5a-2678-42ad-beae-f8e8d7e72b4a/Mg4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a9964e5a-2678-42ad-beae-f8e8d7e72b4a/Mg4O8/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1250 |        1 |        0 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1274.99 K
Uncertainty = 7349.31 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1274.9873009999999 7342.1805685417094
500 1 0 1
1000 1 0 1
1250 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1375.0000000000000 K
1375, 1375, 1
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1000 ...
Using closest available scale or default: 1.0675000000000001
==============================
Iteration 1
Current scale = 1.0675000000000001
Pressure = -2982.403420
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/a9964e5a-2678-42ad-beae-f8e8d7e72b4a/Mg4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a9964e5a-2678-42ad-beae-f8e8d7e72b4a/Mg4O8/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 3
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1250 |        1 |        0 |        1
    1375 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1274.68 K
Uncertainty = 7336.38 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1274.6813775000001 7349.5100830350502
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 1.0575
==============================
Iteration 1
Current scale = 1.0575
Pressure = -1629.906967
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.0575
==============================
Iteration 1
Current scale = 1.0575
Pressure = -4824.151800
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.0575
==============================
Iteration 1
Current scale = 1.0575
Pressure = 1164.562373
Converged!
Now running full trajectory...
Completed!
==============================
1375, 1375, 4
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1100 ...
Using scale from current temperature folder: 1.0675000000000001
==============================
Iteration 1
Current scale = 1.0675000000000001
Pressure = -7321.264981
Step reduced to 0.005
New scale = 1.0625000000000002
==============================
Iteration 2
Current scale = 1.0625000000000002

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 0
MT_LMP = 1249.4763017515504
STD_LMP = 34.882350832950046
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = N/A
  PBE_energy_eV_per_atom = N/A
  N_solid_PBE = 0
  SEM_lammps_solid_PBE = N/A
  SEM_PBE_solid = N/A
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = N/A
  PBE_energy_eV_per_atom = N/A
  N_liquid_PBE = 0
  SEM_lammps_liquid_PBE = N/A
  SEM_PBE_liquid = N/A
DH_LMP_raw_PBE = N/A
DH_LMP_PBE = N/A
DH_PBE = N/A
STD_DH_LMP_PBE = N/A
STD_DH_PBE = N/A
COV_DH_PBE_LMP = N/A
MT_PBE = N/A
STD_PBE = N/A

=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 1249.4763017515504
STD_LMP = 34.882350832950046
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = N/A
  R2SCAN_energy_eV_per_atom = N/A
  N_solid_R2SCAN = 0
  SEM_lammps_solid_R2SCAN = N/A
  SEM_R2SCAN_solid = N/A
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = N/A
  R2SCAN_energy_eV_per_atom = N/A
  N_liquid_R2SCAN = 0
  SEM_lammps_liquid_R2SCAN = N/A
  SEM_R2SCAN_liquid = N/A
DH_LMP_raw_R2SCAN = N/A
DH_LMP_R2SCAN = N/A
DH_R2SCAN = N/A
STD_DH_LMP_R2SCAN = N/A
STD_DH_R2SCAN = N/A
COV_DH_R2SCAN_LMP = N/A
MT_R2SCAN = N/A
STD_R2SCAN = N/A
=== DFT corrections end ===
Pressure = 2805.874320
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1200 ...
Using scale from current temperature folder: 1.0625000000000002
==============================
Iteration 1
Current scale = 1.0625000000000002
Pressure = 2088.537620
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1300 ...
Using scale from current temperature folder: 1.0625000000000002
==============================
Iteration 1
Current scale = 1.0625000000000002
Pressure = 3122.651450
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/a9964e5a-2678-42ad-beae-f8e8d7e72b4a/Mg4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a9964e5a-2678-42ad-beae-f8e8d7e72b4a/Mg4O8/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 8
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1250 |        2 |        2 |        4
    1375 |        0 |        4 |        4
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1139.66 K
Uncertainty = 228.26 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1140.6696258776813 228.01043070989635
500 1 0 1
1000 1 0 1
1250 2 2 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 1 MD duplicate(s) at 1125.0000000000000 K
1125, 1125, 1
Adaptive tem5
Start running job (temp, id) 1125 1000 ...
Using closest available scale or default: 1.0475
==============================
Iteration 1
Current scale = 1.0475
Pressure = 125.487960
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1125, 1125, 1
Adaptive temp step = 100
1125
Wrote /data/qhong7/qhong7/sluschi_auto/a9964e5a-2678-42ad-beae-f8e8d7e72b4a/Mg4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a9964e5a-2678-42ad-beae-f8e8d7e72b4a/Mg4O8/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 8
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1125 |        1 |        0 |        1
    1250 |        2 |        2 |        4
    1375 |        0 |        4 |        4
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1217.06 K
Uncertainty = 100.13 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1216.3834332764793 100.74320576064615
500 1 0 1
1000 1 0 1
1125 1 0 1
1250 2 2 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.0475
==============================
Iteration 1
Current scale = 1.0475
Pressure = 6368.037660
New scale = 1.0575
==============================
Iteration 2
Current scale = 1.0575
Pressure = -10033.787768
Step reduced to 0.005
New scale = 1.0525000000000002
==============================
Iteration 3
Current scale = 1.0525000000000002
Pressure = -3765.668750
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.0525000000000002
==============================
Iteration 1
Current scale = 1.0525000000000002
Pressure = -673.387700
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.0525000000000002
==============================
Iteration 1
Current scale = 1.0525000000000002
Pressure = 1419.523112
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
Wrote /data/qhong7/qhong7/sluschi_auto/a9964e5a-2678-42ad-beae-f8e8d7e72b4a/Mg4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a9964e5a-2678-42ad-beae-f8e8d7e72b4a/Mg4O8/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 8
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1125 |        4 |        0 |        4
    1250 |        2 |        2 |        4
    1375 |        0 |        4 |        4
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1249.56 K
Uncertainty = 34.84 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1249.5479972319647 35.016926933194334
500 1 0 1
1000 1 0 1
1125 4 0 4
1250 2 2 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
 current fit
           1   1249.5479972319647        35.016926933194334     
 possibilities:
 current fit
           0   1249.5479972319647        35.016926933194334     
 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  -5.246812         0.128278          994.124547   11.351509            -4968.422854  -0.00000031   down        1.230e-07           P1 (1)
1125/1  -5.216997         0.145525          1127.786680  11.749339            -1829.045362  0.00000065    up          1.560e-06           P1 (1)
1125/2  -5.205495         0.144229          1117.747780  11.729830            -5036.831969  0.00000062    up          2.080e-07           P1 (1)
1125/3  -5.211255         0.145288          1125.950950  11.625398            -1267.137289  0.00000091    up          1.700e-06           P1 (1)
1125/4  -5.193609         0.144643          1120.955780  11.803767            453.581146    0.00000199    up          2.960e-06           P1 (1)
1250/1  -5.173443         0.159703          1237.666480  12.036475            -1983.945988  0.00000106    up          2.270e-06           P1 (1)
1250/2  -5.176450         0.160790          1246.087800  11.861971            2158.905773   0.00000222    up          6.140e-06           P1 (1)
1250/3  -5.178928         0.160796          1246.135610  11.788313            -1881.540761  0.00000035    up          7.280e-07           P1 (1)
1250/4  -5.163995         0.159882          1239.051370  12.052422            -3614.051101  0.00000368    up          5.440e-06           P1 (1)
1375/1  -5.131541         0.177239          1373.567205  12.390173            3174.860504   0.00000126    up          4.230e-06           P1 (1)
1375/2  -5.135024         0.178373          1382.353530  12.429356            4691.558168   0.00000287    up          3.510e-06           P1 (1)
1375/3  -5.137623         0.176516          1367.960320  12.235124            -804.028188   0.00000126    up          3.240e-06           P1 (1)
1375/4  -5.129459         0.176184          1365.391640  12.426493            4587.625136   0.00000380    up          6.810e-06           P1 (1)
1500/1  -5.104061         0.193048          1496.078240  12.415036            8159.122515   0.00000361    up          7.630e-06           P1 (1)
2000/1  -4.983706         0.258034          1999.711800  13.730067            18068.240200  0.00000063    up          6.810e-05           P1 (1)
500/1   -5.387782         0.064496          499.833704   10.219491            -1015.280805  -0.00000062   down        4.220e-09           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/a9964e5a-2678-42ad-beae-f8e8d7e72b4a/Mg4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a9964e5a-2678-42ad-beae-f8e8d7e72b4a/Mg4O8/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 8
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1125 |        4 |        0 |        4
    1250 |        2 |        2 |        4
    1375 |        0 |        4 |        4
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1249.48 K
Uncertainty = 34.88 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/a9964e5a-2678-42ad-beae-f8e8d7e72b4a/Mg4O8/Dir_lammps/cost_table.out
Collected 47 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 16
Total log files (incl. subruns)  = 47
Total wall time                 = 3:48:43
Total seconds                  = 13723
Total GPU hours                = 3.81
====================================
Submitted POSCAR 
Mg4 O8
1.0
   4.8286124700000004   -0.0000000000000000    0.0000000000000000
  -0.0000000000000000    4.8286124700000004   -0.0000000000000000
   0.0000000000000000   -0.0000000000000000    4.8286124700000004
Mg O
4 8
direct
  -0.0000000000000000    0.5000000000000000    0.5000000000000000 Mg
   0.5000000000000000    0.5000000000000000   -0.0000000000000000 Mg
   0.5000000000000000   -0.0000000000000000    0.5000000000000000 Mg
  -0.0000000000000000   -0.0000000000000000   -0.0000000000000000 Mg
   0.4105755600000000    0.0894244400000000    0.9105755600000000 O
   0.0894244400000000    0.9105755600000000    0.4105755600000000 O
   0.9105755600000000    0.4105755600000000    0.0894244400000000 O
   0.5894244400000000    0.5894244400000000    0.5894244400000000 O
   0.4105755600000000    0.4105755600000000    0.4105755600000000 O
   0.0894244400000000    0.5894244400000000    0.9105755600000000 O
   0.9105755600000000    0.0894244400000000    0.5894244400000000 O
   0.5894244400000000    0.9105755600000000    0.0894244400000000 O

Returned Output Files

No output files have been received yet.