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Job f936c14f-afa1-4bf7-b63e-c67f015105b0

Job Information

Name
ZnCO3
MLP
MatterSim-v1.0.0-5M
Space group
R-3c (167)
Materials Project
mp-aaaaaonk
Status
Completed
Worker
sc032-3979191
Created
20260911 21:32:15
Updated
20260919 20:52:09

Melting Temperature

uMLIP: 1125 +/- 39 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:
  -3.3938638800000009        11.686720119999999       -7.5652080100000001     
  -14.412697760000000       -3.8783020399999995       -3.7002797599999990     
  -5.1236775000000012        7.7714080799999996        11.320370600000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    14.329    15.377    14.656    89.538    83.830    81.759
In UNIT-cell, number of atoms:    2    2    6 total:    10
Inverse Matrix is:
  -4.7671904024643693E-003  -6.0139825990511694E-002  -2.2843683925023700E-002
   5.7315470969578987E-002  -2.4290507847974232E-002   3.0363121285623036E-002
  -4.1504600600735998E-002  -1.0544321254327995E-002   5.7152910220371535E-002
In SUPER-cell, number of atoms:   68   68  204 total:  340
POSCAR_STRCT atoms = 340
Accepted radius = 14 with 340 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/f936c14f-afa1-4bf7-b63e-c67f015105b0/Zn2C2O6/Dir_lammps
['Zn', 'C', 'O']
elements: ['Zn', 'C', 'O']
counts: [68, 68, 204]
solid atom IDs: 1:340
liquid atom IDs: 341:680
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 = 39468.922400
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 2231.071860
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 = 60564.373100
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 36798.782200
New scale = 1.03
==============================
Iteration 3
Current scale = 1.03
Pressure = 23215.259890
New scale = 1.04
==============================
Iteration 4
Current scale = 1.04
Pressure = -872.118450
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 57891.681700
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = 44427.525700
New scale = 1.06
==============================
Iteration 3
Current scale = 1.06
Pressure = 32821.149300
New scale = 1.07
==============================
Iteration 4
Current scale = 1.07
Pressure = 18775.009070
New scale = 1.08
==============================
Iteration 5
Current scale = 1.08
Pressure = 4974.766000
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 31620.344140
New scale = 1.09
==============================
Iteration 2
Current scale = 1.09
Pressure = 34828.275900
New scale = 1.1
==============================
Iteration 3
Current scale = 1.1
Pressure = 23145.608180
New scale = 1.11
==============================
Iteration 4
Current scale = 1.11
Pressure = 18421.088000
New scale = 1.12
==============================
Iteration 5
Current scale = 1.12
Pressure = 13038.863070
New scale = 1.1300000000000001
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/f936c14f-afa1-4bf7-b63e-c67f015105b0/Zn2C2O6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f936c14f-afa1-4bf7-b63e-c67f015105b0/Zn2C2O6/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 = 7618.53 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7581.9248277669449
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: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 39663.784300
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = 20727.593500
New scale = 1.06
==============================
Iteration 3
Current scale = 1.06
Pressure = 14521.273720
New scale = 1.07
==============================
Iteration 4
Current scale = 1.07
Pressure = 244.924400
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f936c14f-afa1-4bf7-b63e-c67f015105b0/Zn2C2O6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f936c14f-afa1-4bf7-b63e-c67f015105b0/Zn2C2O6/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 = 7605.97 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7598.5091400436522
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: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 24901.949100
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = 9348.927504
New scale = 1.06
==============================
Iteration 3
Current scale = 1.06
Pressure = -6508.886288
Step reduced to 0.005
New scale = 1.0550000000000002
==============================
Iteration 4
Current scale = 1.0550000000000002
Pressure = 5270.964910
Step reduced to 0.0025
New scale = 1.0575
==============================
Iteration 5
Current scale = 1.0575

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 0
MT_LMP = 1124.607838075181
STD_LMP = 38.181387886984
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 = 1124.607838075181
STD_LMP = 38.181387886984
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 = 8577.505400
New scale = 1.06
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f936c14f-afa1-4bf7-b63e-c67f015105b0/Zn2C2O6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f936c14f-afa1-4bf7-b63e-c67f015105b0/Zn2C2O6/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 4
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1125 |        0 |        1 |        1
    1250 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1014.72 K
Uncertainty = 3501.11 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1014.7184720000000 3494.9019858238016
500 1 0 1
1000 1 0 1
1125 0 1 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 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
1000, 1000, 4
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 2650.195660
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 8141.178610
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = -9056.149290
Step reduced to 0.005
New scale = 1.0450000000000002
==============================
Iteration 3
Current scale = 1.0450000000000002
Pressure = -384.265726
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = 2867.771900
Converged!
Now running full trajectory...
Completed!
==============================
1125, 1125, 4
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = -55.848070
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 4442.555500
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 5967.787030
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = -589.962690
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f936c14f-afa1-4bf7-b63e-c67f015105b0/Zn2C2O6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f936c14f-afa1-4bf7-b63e-c67f015105b0/Zn2C2O6/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
------------------------------------ 500 |        1 |        0 |        1
    1000 |        4 |        0 |        4
    1125 |        2 |        2 |        4
    1250 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1121.86 K
Uncertainty = 2483.06 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1121.8595924219999 2471.4046723071306
500 1 0 1
1000 4 0 4
1125 2 2 4
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
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 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = -1793.637200
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = -2023.895840
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 934.852200
Converged!
Now running full trajectory...
Completed!
==============================
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
Wrote /data/qhong7/qhong7/sluschi_auto/f936c14f-afa1-4bf7-b63e-c67f015105b0/Zn2C2O6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f936c14f-afa1-4bf7-b63e-c67f015105b0/Zn2C2O6/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 8
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        4 |        0 |        4
    1125 |        2 |        2 |        4
    1250 |        0 |        4 |        4
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1124.31 K
Uncertainty = 38.26 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1124.5396462866654 38.348463235728275
500 1 0 1
1000 4 0 4
1125 2 2 4
1250 0 4 4
1500 0 1 1
2000 0 1 1
 current fit
           1   1124.5396462866654        38.348463235728275     
 possibilities:
 current fit
           0   1124.5396462866654        38.348463235728275     
 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  -6.293088         0.130291          1009.462016  11.703315            1748.195482   0.00000096    up          1.220e-06           P1 (1)
1000/2  -6.291759         0.128912          998.777316   11.722273            -255.553381   0.00000123    up          1.580e-06           P1 (1)
1000/3  -6.288049         0.129343          1002.111844  11.940450            3518.097424   0.00000076    up          1.820e-06           P1 (1)
1000/4  -6.285828         0.128830          998.137571   11.992428            1692.853693   0.00000060    up          2.900e-07           P1 (1)
1125/1  -6.249023         0.143793          1114.068210  12.739442            12953.374220  0.00000140    up          8.500e-06           P1 (1)
1125/2  -6.241718         0.144281          1117.850495  12.799713            14796.622045  0.00000272    up          2.220e-06           P1 (1)
1125/3  -6.244810         0.144911          1122.731220  12.802750            8734.446855   0.00000108    up          1.850e-06           P1 (1)
1125/4  -6.244252         0.143607          1112.631370  12.970315            12264.290920  0.00000188    up          1.360e-05           P1 (1)
1250/1  -6.220317         0.160814          1245.944175  13.250644            17594.359985  0.00000049    up          1.220e-05           P1 (1)
1250/2  -6.218907         0.161558          1251.705855  13.454408            17121.498180  -0.00000071   down        1.200e-05           P1 (1)
1250/3  -6.218223         0.160858          1246.286335  13.294891            18474.565140  0.00000028    up          5.090e-06           P1 (1)
1250/4  -6.217129         0.161340          1250.021960  13.384609            11840.517505  0.00000033    up          1.700e-05           P1 (1)
1500/1  -6.161562         0.194021          1503.224095  13.925587            17125.964620  -0.00000101   down        1.800e-05           P1 (1)
2000/1  -6.056457         0.257067          1991.685680  15.591304            16221.707570  0.00000014    up          4.060e-05           P1 (1)
500/1   -6.412118         0.064769          501.813893   9.983216             1562.628805   -0.00000033   down        9.580e-09           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/f936c14f-afa1-4bf7-b63e-c67f015105b0/Zn2C2O6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f936c14f-afa1-4bf7-b63e-c67f015105b0/Zn2C2O6/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 8
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        4 |        0 |        4
    1125 |        2 |        2 |        4
    1250 |        0 |        4 |        4
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1124.61 K
Uncertainty = 38.18 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/f936c14f-afa1-4bf7-b63e-c67f015105b0/Zn2C2O6/Dir_lammps/cost_table.out
Collected 52 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 15
Total log files (incl. subruns)  = 52
Total wall time                 = 4:12:45
Total seconds                  = 15165
Total GPU hours                = 4.21
====================================
Submitted POSCAR 
Zn2 C2 O6
1.0
   4.2351603200000003   -0.0074020000000000    3.7551625899999999
   1.6846199799999999    3.8857040399999998    3.7551625899999999
  -0.0112984100000000   -0.0074020000000000    5.6601853000000002
Zn C O
2 2 6
direct
   0.5000000000000000    0.5000000000000000    0.5000000000000000 Zn
   0.0000000000000000    0.0000000000000000   -0.0000000000000000 Zn
   0.7500000000000000    0.7500000000000000    0.7500000000000000 C
   0.2500000000000000    0.2500000000000000    0.2500000000000000 C
   0.7500000000000000    0.4728838100000000    0.0271161900000000 O
   0.0271161900000000    0.7500000000000000    0.4728838100000000 O
   0.5271161900000000    0.9728838100000000    0.2500000000000000 O
   0.2500000000000000    0.5271161900000000    0.9728838100000000 O
   0.9728838100000000    0.2500000000000000    0.5271161900000000 O
   0.4728838100000000    0.0271161900000000    0.7500000000000000 O

Returned Output Files

No output files have been received yet.