← Back to all jobs

Job ed496fb2-7ebb-4713-b6d8-094d76c23124

Job Information

Name
MnO2
MLP
MatterSim-v1.0.0-5M
Space group
C2/m (12)
Materials Project
mp-aaabkrla
Status
Completed
Worker
sc032-3979191
Created
20260911 02:08:13
Updated
20260919 20:52:01

Melting Temperature

uMLIP: 1250 +/- 35 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:
   13.646349400000000       -1.3645399999999697E-003  0.25277677999999998     
  0.15912978000000000        11.428088790000000        8.8883396700000006     
  0.15952482000000001       -11.427310089999999        8.8861119899999998     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    13.649    14.479    14.477   104.247    88.713    88.723
In UNIT-cell, number of atoms:    6   12 total:    18
Inverse Matrix is:
   7.3304014458702993E-002  -1.0380709357439180E-003  -1.0468949376247615E-003
   1.3951001112599577E-006   4.3747835140992362E-002  -4.3758842072528996E-002
  -1.3141706387862022E-003   5.6277219616887850E-002   5.6281211484524238E-002
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/ed496fb2-7ebb-4713-b6d8-094d76c23124/Mn6O12/Dir_lammps
['Mn', 'O']
elements: ['Mn', '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 = 70275.416800
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 33589.036100
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 4431.198820
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 59523.085400
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 36868.652900
New scale = 1.04
==============================
Iteration 3
Current scale = 1.04
Pressure = 21173.959100
New scale = 1.05
==============================
Iteration 4
Current scale = 1.05
Pressure = 13424.915070
New scale = 1.06
==============================
Iteration 5
Current scale = 1.06
Pressure = -14024.849667
Step reduced to 0.005
New scale = 1.0550000000000002
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0550000000000002
==============================
Iteration 1
Current scale = 1.0550000000000002
Pressure = 24781.436300
New scale = 1.0650000000000002
==============================
Iteration 2
Current scale = 1.0650000000000002
Pressure = 9970.859790
New scale = 1.0750000000000002
==============================
Iteration 3
Current scale = 1.0750000000000002
Pressure = 112.672970
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0750000000000002
==============================
Iteration 1
Current scale = 1.0750000000000002
Pressure = 15251.829520
New scale = 1.0850000000000002
==============================
Iteration 2
Current scale = 1.0850000000000002
Pressure = 6406.835180
New scale = 1.0950000000000002
==============================
Iteration 3
Current scale = 1.0950000000000002
Pressure = 1497.407690
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/ed496fb2-7ebb-4713-b6d8-094d76c23124/Mn6O12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ed496fb2-7ebb-4713-b6d8-094d76c23124/Mn6O12/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 = 7595.76 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7591.2709208384076
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: 1.0550000000000002
==============================
Iteration 1
Current scale = 1.0550000000000002
Pressure = 9565.816720
New scale = 1.0650000000000002
==============================
Iteration 2
Current scale = 1.0650000000000002
Pressure = -2876.743470
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ed496fb2-7ebb-4713-b6d8-094d76c23124/Mn6O12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ed496fb2-7ebb-4713-b6d8-094d76c23124/Mn6O12/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 3
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1250 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1007.98 K
Uncertainty = 7619.50 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7622.3233204069074
500 1 0 1
1000 1 0 1
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1125.0000000000000 K
1125, 1125, 1
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1000 ...
Using closest available scale or default: 1.0550000000000002
==============================
Iteration 1
Current scale = 1.0550000000000002
Pressure = 1662.787910
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ed496fb2-7ebb-4713-b6d8-094d76c23124/Mn6O12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ed496fb2-7ebb-4713-b6d8-094d76c23124/Mn6O12/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
    1125 |        1 |        0 |        1
    1250 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1154.40 K
Uncertainty = 7354.28 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1154.4034420000000 7382.6014415204381
500 1 0 1
1000 1 0 1
1125 1 0 1
1250 0 1 1
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
1125, 1125, 4
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.0550000000000002
==============================
Iteration 1
Current scale = 1.0550000000000002
Pressure = 1091.294845
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.0550000000000002
==============================
Iteration 1
Current scale = 1.0550000000000002
Pressure = 4861.426470
Converged!
Now running full trajectory...

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 0
MT_LMP = 1249.355743153757
STD_LMP = 34.837888703405945
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 = 1249.355743153757
STD_LMP = 34.837888703405945
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 ===
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.0550000000000002
==============================
Iteration 1
Current scale = 1.0550000000000002
Pressure = 5532.629150
New scale = 1.0650000000000002
==============================
Iteration 2
Current scale = 1.0650000000000002
Pressure = -3711.687330
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 1.0650000000000002
==============================
Iteration 1
Current scale = 1.0650000000000002
Pressure = 36.133250
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.0650000000000002
==============================
Iteration 1
Current scale = 1.0650000000000002
Pressure = -2583.790770
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.0650000000000002
==============================
Iteration 1
Current scale = 1.0650000000000002
Pressure = -3078.106661
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ed496fb2-7ebb-4713-b6d8-094d76c23124/Mn6O12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ed496fb2-7ebb-4713-b6d8-094d76c23124/Mn6O12/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
    1125 |        4 |        0 |        4
    1250 |        2 |        2 |        4
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1261.12 K
Uncertainty = 7101.78 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1261.1180579039999 7099.9040198684006
500 1 0 1
1000 1 0 1
1125 4 0 4
1250 2 2 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: 1 MD duplicate(s) at 1375.0000000000000 K
next job: 1 MD duplicate(s) at 1375.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 1
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1000 ...
Using closest available scale or default: 1.0750000000000002
==============================
Iteration 1
Current scale = 1.0750000000000002
Pressure = -3767.218550
Converged!
Now running full trajectory...
Completed!
==============================
1375, 1375, 1
Adaptive temp step = 100
1375
Wrote /data/qhong7/qhong7/sluschi_auto/ed496fb2-7ebb-4713-b6d8-094d76c23124/Mn6O12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ed496fb2-7ebb-4713-b6d8-094d76c23124/Mn6O12/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
    1125 |        4 |        0 |        4
    1250 |        2 |        2 |        4
    1375 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1251.29 K
Uncertainty = 622.04 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1251.2871450530001 618.16764842325733
500 1 0 1
1000 1 0 1
1125 4 0 4
1250 2 2 4
1375 0 1 1
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 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1100 ...
Using scale from current temperature folder: 1.0750000000000002
==============================
Iteration 1
Current scale = 1.0750000000000002
Pressure = -3152.784940
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1200 ...
Using scale from current temperature folder: 1.0750000000000002
==============================
Iteration 1
Current scale = 1.0750000000000002
Pressure = -4681.929860
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1300 ...
Using scale from current temperature folder: 1.0750000000000002
==============================
Iteration 1
Current scale = 1.0750000000000002
Pressure = -1640.734010
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
Wrote /data/qhong7/qhong7/sluschi_auto/ed496fb2-7ebb-4713-b6d8-094d76c23124/Mn6O12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ed496fb2-7ebb-4713-b6d8-094d76c23124/Mn6O12/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          = 1249.68 K
Uncertainty = 35.00 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1249.5718993030691 34.788485884586088
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   1249.5718993030691        34.788485884586088     
 possibilities:
 current fit
           0   1249.5718993030691        34.788485884586088     
 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  -6.879309         0.128361          994.771114   12.191131            -3645.109634  -0.00000073   down        1.120e-06           P1 (1)
1125/1  -6.846696         0.145230          1125.500810  12.524018            -318.716818   0.00000031    up          2.560e-06           P1 (1)
1125/2  -6.846505         0.145620          1128.526485  12.470181            -4256.457100  0.00000015    up          2.500e-06           P1 (1)
1125/3  -6.842677         0.144685          1121.275745  12.602499            -5403.969061  0.00000080    up          5.390e-07           P1 (1)
1125/4  -6.840237         0.144858          1122.619840  12.482341            962.862537    -0.00000028   down        2.680e-06           P1 (1)
1250/1  -6.821158         0.162373          1258.359245  12.787354            684.489933    -0.00000208   down        5.610e-06           P1 (1)
1250/2  -6.813083         0.162663          1260.602160  12.796588            909.374587    0.00000005    up          1.050e-05           P1 (1)
1250/3  -6.821750         0.162026          1255.664210  12.931585            1072.443916   -0.00000074   down        1.840e-06           P1 (1)
1250/4  -6.824407         0.159418          1235.458965  12.690633            -2130.846581  -0.00000089   down        8.900e-07           P1 (1)
1375/1  -6.791215         0.177615          1376.475780  13.111439            5994.504964   0.00000082    up          1.460e-05           P1 (1)
1375/2  -6.783926         0.176836          1370.439985  13.367113            1812.336483   -0.00000190   down        9.170e-06           P1 (1)
1375/3  -6.780813         0.177498          1375.572170  13.215928            3114.667940   0.00000014    up          1.230e-05           P1 (1)
1375/4  -6.778827         0.176623          1368.787850  13.242658            2327.126349   0.00000132    up          3.160e-06           P1 (1)
1500/1  -6.767252         0.194742          1509.208435  13.494468            6009.861485   -0.00000091   down        1.260e-05           P1 (1)
2000/1  -6.586210         0.256585          1988.479165  14.591764            15390.596340  0.00000258    up          4.970e-05           P1 (1)
500/1   -7.001065         0.064924          503.150076   10.809248            1989.728887   -0.00000057   down        2.560e-07           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/ed496fb2-7ebb-4713-b6d8-094d76c23124/Mn6O12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ed496fb2-7ebb-4713-b6d8-094d76c23124/Mn6O12/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          = 1249.36 K
Uncertainty = 34.84 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/ed496fb2-7ebb-4713-b6d8-094d76c23124/Mn6O12/Dir_lammps/cost_table.out
Collected 44 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 16
Total log files (incl. subruns)  = 44
Total wall time                 = 3:25:08
Total seconds                  = 12308
Total GPU hours                = 3.42
====================================
Submitted POSCAR 
Mn6 O12
1.0
  -0.0000493800000000    2.8569248599999999    0.0002784600000000
   0.1593273000000000    0.0003893500000000    8.8872258300000002
   6.8231993900000001   -1.4291446999999999    0.1262491600000000
Mn O
6 12
direct
   0.3429881300000000    0.2602494200000000    0.6802683600000000 Mn
   0.3434652800000000    0.7594742900000000    0.6817357400000000 Mn
   0.6599878900000000    0.2417478800000000    0.3161351600000000 Mn
   0.6600602700000000    0.7422631600000000    0.3167954700000000 Mn
   0.0018929900000000    0.0017627400000000    0.9972919200000000 Mn
   0.0035558200000000    0.5006052000000000    0.9984854100000000 Mn
   0.5628654500000000    0.0982379000000000    0.1198489500000000 O
   0.5646815600000000    0.5966470800000000    0.1221777700000000 O
   0.4417718700000000    0.4036027100000000    0.8760844600000000 O
   0.4416626500000000    0.9037480200000000    0.8772360700000000 O
   0.1023486200000000    0.3487662000000000    0.1997564900000000 O
   0.1030494500000000    0.8499484000000000    0.2020316100000000 O
   0.9012381400000000    0.1527453300000000    0.7962563000000000 O
   0.9024457200000000    0.6526501900000000    0.7989565199999999 O
   0.2283710900000000    0.1432789100000000    0.4517648200000000 O
   0.2289133300000000    0.6437633300000000    0.4535865900000000 O
   0.7750748400000000    0.3586115300000000    0.5447253700000000 O
   0.7754749100000000    0.8574956900000000    0.5462460000000000 O

Returned Output Files

No output files have been received yet.