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Job 563ddd50-9be5-473f-8c1a-1d2cb68c244e

Job Information

Name
Zr
MLP
MatterSim-v1.0.0-5M
Space group
P6_3/mmc (194)
Materials Project
mp-aaaaaafb
Status
Completed
Worker
sc046-949877
Created
20260810 12:02:34
Updated
20260919 20:50:21

Melting Temperature

uMLIP: 1906 +/- 71 K
PBE-corrected MT: 1667 ± 100 K
R2SCAN-corrected MT: 1772 ± 99 K
Reported uncertainties are propagated standard errors from the solid/liquid enthalpy sampling and the uncorrected melting-temperature uncertainty.
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:
   0.0000000000000000        0.0000000000000000       -10.344440000000001     
   8.0980760000000007        8.4157709999999994        0.0000000000000000     
   8.0980790000000002       -8.4157709999999994        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.344    11.679    11.679    92.204    90.000    90.000
In UNIT-cell, number of atoms:    2 total:     2
Inverse Matrix is:
   0.0000000000000000        6.1743049507738096E-002   6.1743049507738096E-002
   0.0000000000000000        5.9412274004909858E-002  -5.9412251995144084E-002
  -9.6670288580145453E-002   0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   60 total:   60
POSCAR_STRCT atoms = 60
Accepted radius = 11 with 60 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/563ddd50-9be5-473f-8c1a-1d2cb68c244e/Zr2/Dir_lammps
['Zr']
elements: ['Zr']
counts: [60]
solid atom IDs: 1:60
liquid atom IDs: 61:120
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 = -978.420713
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 11812.678750
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -12883.887700
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -862.200626
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 14034.533570
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -10236.848693
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = 1435.426653
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 15651.398880
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = -7549.042040
Step reduced to 0.005
New scale = 1.0150000000000003
==============================
Iteration 3
Current scale = 1.0150000000000003
Pressure = 3868.114830
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/563ddd50-9be5-473f-8c1a-1d2cb68c244e/Zr2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/563ddd50-9be5-473f-8c1a-1d2cb68c244e/Zr2/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 1
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1514.74 K
Uncertainty = 7251.86 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7244.1405828896623
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.0150000000000003
==============================
Iteration 1
Current scale = 1.0150000000000003
Pressure = -1855.438857
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/563ddd50-9be5-473f-8c1a-1d2cb68c244e/Zr2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/563ddd50-9be5-473f-8c1a-1d2cb68c244e/Zr2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 1
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        1 |        0 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1771.86 K
Uncertainty = 6977.24 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1771.8571099999999 6971.0012536550485
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 K
1875, 1875, 1
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1000 ...
Using closest available scale or default: 1.0150000000000003
==============================
Iteration 1
Current scale = 1.0150000000000003
Pressure = -1968.784700
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/563ddd50-9be5-473f-8c1a-1d2cb68c244e/Zr2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/563ddd50-9be5-473f-8c1a-1d2cb68c244e/Zr2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        1 |        0 |        1
    1875 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1793.55 K
Uncertainty = 6971.53 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1793.5516874999998 6985.0270017891598
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0150000000000003
==============================
Iteration 1
Current scale = 1.0150000000000003

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 1905.372793142473
STD_LMP = 71.0128526385811
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -8.29713142
  PBE_energy_eV_per_atom = -8.25816014
  N_solid_PBE = 7
  SEM_lammps_solid_PBE = 5.97872967e-03 eV/atom
  SEM_PBE_solid = 4.29413554e-03 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -8.20734812
  PBE_energy_eV_per_atom = -8.18022456
  N_liquid_PBE = 5
  SEM_lammps_liquid_PBE = 1.86796528e-02 eV/atom
  SEM_PBE_liquid = 1.80942971e-02 eV/atom
DH_LMP_raw_PBE = 0.08978330 eV/atom
DH_LMP_PBE = 0.09450629 eV/atom
DH_PBE = 0.08265858 eV/atom
STD_DH_LMP_PBE = 1.96131241e-02 eV/atom
STD_DH_PBE = 1.85968596e-02 eV/atom
COV_DH_PBE_LMP = 3.57370445e-04 (eV/atom)^2
Cp_solid_PBE = 4.55733333e-05 eV/atom/K
Cp_liquid_PBE = -1.19042111e-04 eV/atom/K
Cp_avg_PBE = -3.67343889e-05 eV/atom/K
DeltaT_PBE = 128.57 K
DH_raw_PBE = 0.07793558 eV/atom
MT_PBE = 1666.50704532 K
STD_PBE = 99.72654918 K

=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 1905.372793142473
STD_LMP = 71.0128526385811
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -8.29713142
  R2SCAN_energy_eV_per_atom = -22.47424297
  N_solid_R2SCAN = 7
  SEM_lammps_solid_R2SCAN = 5.97872967e-03 eV/atom
  SEM_R2SCAN_solid = 4.63526264e-03 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -8.20734812
  R2SCAN_energy_eV_per_atom = -22.39106552
  N_liquid_R2SCAN = 5
  SEM_lammps_liquid_R2SCAN = 1.86796528e-02 eV/atom
  SEM_R2SCAN_liquid = 1.89378506e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.08978330 eV/atom
DH_LMP_R2SCAN = 0.09450629 eV/atom
DH_R2SCAN = 0.08790044 eV/atom
STD_DH_LMP_R2SCAN = 1.96131241e-02 eV/atom
STD_DH_R2SCAN = 1.94968676e-02 eV/atom
COV_DH_R2SCAN_LMP = 3.76036578e-04 (eV/atom)^2
Cp_solid_R2SCAN = 4.55733333e-05 eV/atom/K
Cp_liquid_R2SCAN = -1.19042111e-04 eV/atom/K
Cp_avg_R2SCAN = -3.67343889e-05 eV/atom/K
DeltaT_R2SCAN = 128.57 K
DH_raw_R2SCAN = 0.08317745 eV/atom
MT_R2SCAN = 1772.18996368 K
STD_R2SCAN = 99.04444019 K
=== DFT corrections end ===
Pressure = -3336.712771
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0150000000000003
==============================
Iteration 1
Current scale = 1.0150000000000003
Pressure = -3422.036180
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0150000000000003
==============================
Iteration 1
Current scale = 1.0150000000000003
Pressure = -5955.622199
Step reduced to 0.005
New scale = 1.0100000000000005
==============================
Iteration 2
Current scale = 1.0100000000000005
Pressure = 5499.149630
Step reduced to 0.0025
New scale = 1.0125000000000004
==============================
Iteration 3
Current scale = 1.0125000000000004
Pressure = -24.919720
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0150000000000003
==============================
Iteration 1
Current scale = 1.0150000000000003
Pressure = 672.902618
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0150000000000003
==============================
Iteration 1
Current scale = 1.0150000000000003
Pressure = -2385.854820
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0150000000000003
==============================
Iteration 1
Current scale = 1.0150000000000003
Pressure = -1807.078650
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/563ddd50-9be5-473f-8c1a-1d2cb68c244e/Zr2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/563ddd50-9be5-473f-8c1a-1d2cb68c244e/Zr2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 3
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        4 |        0 |        4
    1875 |        2 |        2 |        4
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1879.13 K
Uncertainty = 5967.39 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1879.1342239999999 5961.0168706937902
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 2 2 4
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2p = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0150000000000003
==============================
Iteration 1
Current scale = 1.0150000000000003
Pressure = 3956.006684
Converged!
Now running full Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0150000000000003
==============================
Iteration 1
Current scale = 1.0150000000000003
Pressure = -282.734907
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0150000000000003
==============================
Iteration 1
Current scale = 1.0150000000000003
Pressure = -468.851330
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
Wrote /data/qhong7/qhong7/sluschi_auto/563ddd50-9be5-473f-8c1a-1d2cb68c244e/Zr2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/563ddd50-9be5-473f-8c1a-1d2cb68c244e/Zr2/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        4 |        0 |        4
    1875 |        2 |        2 |        4
    2000 |        1 |        3 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1907.00 K
Uncertainty = 6446.13 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1907.0033449999999 6430.9622989352574
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 2 2 4
2000 1 3 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 1 MD duplicate(s) at 2200.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 1
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1000 ...
Using closest available scale or default: 1.0150000000000003
==============================
Iteration 1
Current scale = 1.0150000000000003
Pressure = 6877.419672
New scale = 1.0250000000000004
==============================
Iteration 2
Current scale = 1.0250000000000004
Pressure = -13601.363680
Step reduced to 0.005
New scale = 1.0200000000000005
==============================
Iteration 3
Current scale = 1.0200000000000005
Pressure = -4443.632776
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/563ddd50-9be5-473f-8c1a-1d2cb68c244e/Zr2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/563ddd50-9be5-473f-8c1a-1d2cb68c244e/Zr2/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 6
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        4 |        0 |        4
    1875 |        2 |        2 |        4
    2000 |        1 |        3 |        4
    2200 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
==================================
Tm          = 1902.29 K
Uncertainty = 7148.91 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1902.2887424424998 7144.3975462550125
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 2 2 4
2000 1 3 4
2200 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1100 ...
Using scale from current temperature folder: 1.0200000000000005
==============================
Iteration 1
Current scale = 1.0200000000000005
Pressure = -3926.882274
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.0200000000000005
==============================
Iteration 1
Current scale = 1.0200000000000005
Pressure = -3513.158795
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.0200000000000005
==============================
Iteration 1
Current scale = 1.0200000000000005
Pressure = -6081.786420
Step reduced to 0.005
New scale = 1.0150000000000006
==============================
Iteration 2
Current scale = 1.0150000000000006
Pressure = 3926.909758
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
Wrote /data/qhong7/qhong7/sluschi_auto/563ddd50-9be5-473f-8c1a-1d2cb68c244e/Zr2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/563ddd50-9be5-473f-8c1a-1d2cb68c244e/Zr2/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 9
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        4 |        0 |        4
    1875 |        2 |        2 |        4
    2000 |        1 |        3 |        4
    2200 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1905.29 K
Uncertainty = 70.61 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1905.7194080055813 70.644596422535557
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 2 2 4
2000 1 3 4
2200 0 4 4
 current fit
           1   1905.7194080055813        70.644596422535557     
 possibilities:
 current fit
           1   1905.3810422806853        70.830402937936810     
 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  -8.406088         0.128759          1004.491345  23.939552            -2199.585359  0.00000081    up          2.950e-07           P1 (1)     
1500/1  -8.350220         0.194441          1516.904605  24.126738            1567.548441   -0.00000136   down        1.060e-07           P1 (1)     
1750/1  -8.317895         0.222724          1737.546935  24.180606            4669.003154   -0.00000002   down        8.020e-08           P1 (1)     
1750/2  -8.319093         0.224049          1747.881520  24.193614            5744.493388   -0.00000271   down        3.670e-07           P1 (1)     
1750/3  -8.282798         0.223015          1739.817700  24.381746            3151.243456   -0.00000088   down        1.260e-06           P1 (1)     
1750/4  -8.317059         0.222967          1739.443325  24.242081            4345.788743   -0.00000150   down        3.130e-07           P1 (1)     
1875/1  -8.218777         0.237509          1852.888360  24.731831            -1549.009378  -0.00000595   down        1.150e-05           P1 (1)     
1875/2  -8.200687         0.239258          1866.536445  24.720359            696.842067    -0.00000142   down        1.890e-05           P1 (1)     
1875/3  -8.287769         0.235163          1834.590525  24.431728            179.173982    -0.00000876   down        3.550e-07           P1 (1)     
1875/4  -8.300648         0.237928          1856.162435  24.244684            6295.810525   -0.00000159   down        1.310e-07           P1 (1)     
2000/1  -8.181832         0.258593          2017.373385  24.848927            -273.948647   0.00000133    up          2.530e-05           P1 (1)     
2000/2  -8.183996         0.256762          2003.090450  24.901826            -1523.366988  -0.00000396   down        1.750e-05           P1 (1)     
2000/3  -8.282068         0.257183          2006.376550  24.414633            3108.014090   -0.00000653   down        6.740e-07           P1 (1)     
2000/4  -8.284142         0.260994          2036.101745  24.385995            3577.834599   -0.00000572   down        3.310e-06           P1 (1)     
2200/1  -8.141138         0.278870          2175.562755  25.055263            -283.461245   -0.00000058   down        3.960e-05           P1 (1)     
2200/2  -8.119504         0.276189          2154.650280  25.104219            1118.427919   0.00000216    up          2.450e-05           P1 (1)     
2200/3  -8.148618         0.282316          2202.447530  25.009871            1536.467790   -0.00000043   down        6.060e-05           P1 (1)     
2200/4  -8.135572         0.283999          2215.576870  25.067034            962.373623    0.00000803    up          2.980e-05           P1 (1)     
500/1   -8.466828         0.064126          500.268033   23.635071            705.859715    0.00000010    up          1.680e-07           P2_1/m (11)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/563ddd50-9be5-473f-8c1a-1d2cb68c244e/Zr2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/563ddd50-9be5-473f-8c1a-1d2cb68c244e/Zr2/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 9
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        4 |        0 |        4
    1875 |        2 |        2 |        4
    2000 |        1 |        3 |        4
    2200 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1905.37 K
Uncertainty = 71.01 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/563ddd50-9be5-473f-8c1a-1d2cb68c244e/Zr2/Dir_lammps/cost_table.out
Collected 49 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 19
Total log files (incl. subruns)  = 49
Total wall time                 = 1:47:41
Total seconds                  = 6461
Total GPU hours                = 1.79
====================================
Submitted POSCAR 
Zr2
1.0
   3.2392310000000002    0.0000000000000000    0.0000000000000000
  -1.6196159999999999    2.8052570000000001    0.0000000000000000
   0.0000000000000000    0.0000000000000000    5.1722200000000003
Zr
2
direct
   0.3333330000000000    0.6666670000000000    0.2500000000000000 Zr
   0.6666670000000000    0.3333330000000000    0.7500000000000000 Zr

Returned Output Files

No output files have been received yet.