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Job ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef

Job Information

Name
ZrB2
MLP
mace-mpa-0-medium
Space group
P6/mmm (191)
Materials Project
mp-1472
Status
Failed
Worker
dt-login04.delta.ncsa.illinois.edu-2306876
Created
20260729 10:36:00
Updated
20261015 20:12:32

Melting Temperature

uMLIP: 2215 +/- 113 K
The fit figure below shows the trajectory counts at each temperature and the MPFit result.

Melting Thermodynamics

Method / sample set ΔH ΔS estimate
uMLIP (PBE sample set)
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)
PBE
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)
uMLIP (R2SCAN sample set)
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)
R2SCAN
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)

ΔH is the liquid-minus-solid value reported by the existing correction workflow. Each uMLIP row uses the sample set matched to that DFT method. Uncertainties are standard errors; — means unavailable.

ΔS is estimated as ΔHuMLIP/Tm,uMLIP. Its propagated uncertainty assumes these two quantities are independent. The current PBE/R2SCAN correction inherits this entropy estimate; it is not an independently calculated DFT entropy.

Reported heat-capacity estimates

Sample set Cp,solid Cp,liquid
uMLIP (PBE sample set)
— J/(mol of atoms K)
— eV/(atom K)
— J/(mol of atoms K)
— eV/(atom K)
uMLIP (R2SCAN sample set)
— J/(mol of atoms K)
— eV/(atom K)
— J/(mol of atoms K)
— eV/(atom K)

Values reported in SLUSCHI.out by the correction workflow. These are uMLIP potential-energy–temperature slopes for the PBE/R2SCAN sample sets, not full thermodynamic heat capacities or independent DFT heat capacities. The workflow may substitute the other phase's slope when one is unavailable. Uncertainties are not reported; — means unavailable.

uMLIP volumes at melting

Vsolid [ų/atom] Vliquid [ų/atom] ΔV [ų/atom]
— — —
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       -10.657164180000001     
  -7.9188089700000006        8.2294698799999999        0.0000000000000000     
   7.9188180300000006        8.2294699300000005        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.657    11.421    11.421    87.796    90.000    90.000
In UNIT-cell, number of atoms:    1    2 total:     3
Inverse Matrix is:
   0.0000000000000000       -6.3140772480489937E-002   6.3140772096863931E-002
   0.0000000000000000        6.0757289570244725E-002   6.0757220057213679E-002
  -9.3833592418203687E-002   0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   45   90 total:  135
POSCAR_STRCT atoms = 135
Accepted radius = 11 with 135 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps
['Zr', 'B']
elements: ['Zr', 'B']
counts: [45, 90]
solid atom IDs: 1:135
liquid atom IDs: 136:270
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 = -827.958227
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 = 20990.247800
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -45033.694600
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -12665.817980
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 20990.247800
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 3959.367030
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 28929.512200
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -35348.038600
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = -3977.924840
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 124814.448000
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = 74791.325200
New scale = 1.0275000000000003
==============================
Iteration 3
Current scale = 1.0275000000000003
Pressure = 28903.281800
New scale = 1.0375000000000003
==============================
Iteration 4
Current scale = 1.0375000000000003
Pressure = -13714.426878
Step reduced to 0.005
New scale = 1.0325000000000004
==============================
Iteration 5
Current scale = 1.0325000000000004
Pressure = 6028.525100
Step reduced to 0.0025
New scale = 1.0350000000000004
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/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 = 7241.47 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7248.3604938701583
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: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -30083.873900
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 2
Current scale = 1.0300000000000005
Pressure = -25383.166380
New scale = 1.0250000000000006
==============================
Iteration 3
Current scale = 1.0250000000000006
Pressure = -1277.316514
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/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 = 6957.24 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1771.8571099999999 6961.6899560464690
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: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -15008.599682
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 2
Current scale = 1.0300000000000005
Pressure = 17548.184390
Step reduced to 0.0025
New scale = 1.0325000000000004
==============================
Iteration 3
Current scale = 1.0325000000000004
Pressure = 7646.760340
New scale = 1.0350000000000004
==============================
Iteration 4
Current scale = 1.0350000000000004
Pressure = -8892.951311
Step reduced to 0.00125
New scale = 1.0337500000000004
==============================
Iteration 5
Current scale = 1.0337500000000004
Pressure = 1558.907155
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 1
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        1 |        0 |        1
    1875 |        1 |        0 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1919.14 K
Uncertainty = 6707.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1919.1443015000000 6703.7860466870825
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0337500000000004
==============================
Iteration 1
Current scale = 1.0337500000000004
Pressure = 7366.380480
New scale = 1.0437500000000004
==============================
Iteration 2
Current scale = 1.0437500000000004
Pressure = -36822.741900
Step reduced to 0.005
New scale = 1.0387500000000005
==============================
Iteration 3
Current scale = 1.0387500000000005
Pressure = -20284.614990
New scale = 1.0337500000000006
==============================
Iteration 4
Current scale = 1.0337500000000006
Pressure = 5991.334170
Step reduced to 0.0025
New scale = 1.0362500000000006
==============================
Iteration 5
Current scale = 1.0362500000000006
Pressure = -8548.240760
Step reduced to 0.00125
New scale = 1.0350000000000006
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = -516.887870
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = -10372.632259
Step reduced to 0.005
New scale = 1.0300000000000007
==============================
Iteration 2
Current scale = 1.0300000000000007
Pressure = 14589.323643
Step reduced to 0.0025
New scale = 1.0325000000000006
==============================
Iteration 3
Current scale = 1.0325000000000006
Pressure = 2467.355980
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -4277.173900
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
/projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps
['Zr', 'B']
elements: ['Zr', 'B']
counts: [45, 90]
solid atom IDs: 1:135
liquid atom IDs: 136:270
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
500
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.out
Collected 10 folders
Wrote phase_pred.csv
Label counts:
solid = 9
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
    1875 |        4 |        0 |        4
    2000 |        1 |        1 |        2
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2007.02 K
Uncertainty = 5448.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2007.0200153599999 5423.7557972571913
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 1 1 2
=== Find next job to run ===
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
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -5503.407860
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 2
Current scale = 1.0300000000000005
Pressure = 16730.488140
Step reduced to 0.0025
New scale = 1.0325000000000004
==============================
Iteration 3
Current scale = 1.0325000000000004
Pressure = 11021.062880
New scale = 1.0350000000000004
==============================
Iteration 4
Current scale = 1.0350000000000004
Pressure = 2749.716845
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 5061.820238
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = -37746.849930
Step reduced to 0.005
New scale = 1.0400000000000005
==============================
Iteration 3
Current scale = 1.0400000000000005
Pressure = -16595.301036
New scale = 1.0350000000000006
==============================
Iteration 4
Current scale = 1.0350000000000006
Pressure = -108.439030
Converged!
Now running full trajectory...
Completed!
==============================
2200, 2200, 1
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1000 ...
Using closest available scale or default: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = 10810.268990
New scale = 1.0450000000000006
==============================
Iteration 2
Current scale = 1.0450000000000006
Pressure = -26190.718500
Step reduced to 0.005
New scale = 1.0400000000000007
==============================
Iteration 3
Current scale = 1.0400000000000007
Pressure = -4486.410660
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 3
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 |        4 |        0 |        4
    2000 |        2 |        2 |        4
    2200 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1995.47 K
Uncertainty = 5560.08 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1995.4711396559599 5539.9183080945604
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 2 2 4
2200 0 1 1
=== Find next job to run ===
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
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: 1.0400000000000007
==============================
Iteration 1
Current scale = 1.0400000000000007
Pressure = -7702.440910
Step reduced to 0.005
New scale = 1.0350000000000008
==============================
Iteration 2
Current scale = 1.0350000000000008
Pressure = 19270.631220
Step reduced to 0.0025
New scale = 1.0375000000000008
==============================
Iteration 3
Current scale = 1.0375000000000008
Pressure = 5123.317720
New scale = 1.0400000000000007
==============================
Iteration 4
Current scale = 1.0400000000000007
Pressure = -1108.680680
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.0400000000000007
==============================
Iteration 1
Current scale = 1.0400000000000007
Pressure = -222.487360
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.0400000000000007
==============================
Iteration 1
Current scale = 1.0400000000000007
Pressure = 1752.548980
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 3
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 |        4 |        0 |        4
    2000 |        2 |        2 |        4
    2200 |        3 |        1 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2331.14 K
Uncertainty = 6864.10 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2331.1353079999999 6864.1832649353164
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 2 2 4
2200 3 1 4
=== Find next job to run ===
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: 1 MD duplicate(s) at 2400.0000000000000 K
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
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.0400000000000007
==============================
Iteration 1
Current scale = 1.0400000000000007
Pressure = 8239.963630
New scale = 1.0500000000000007
==============================
Iteration 2
Current scale = 1.0500000000000007
Pressure = -25934.456138
Step reduced to 0.005
New scale = 1.0450000000000008
==============================
Iteration 3
Current scale = 1.0450000000000008
Pressure = -10339.264154
New scale = 1.040000000000001
==============================
Iteration 4
Current scale = 1.040000000000001
Pressure = 11594.995310
Step reduced to 0.0025
New scale = 1.0425000000000009
==============================
Iteration 5
Current scale = 1.0425000000000009
Pressure = -7372.880660
Step reduced to 0.00125
New scale = 1.041250000000001
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps
['Zr', 'B']
elements: ['Zr', 'B']
counts: [45, 90]
solid atom IDs: 1:135
liquid atom IDs: 136:270
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
500
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 3
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 |        4 |        0 |        4
    2000 |        2 |        2 |        4
    2200 |        3 |        1 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2331.14 K
Uncertainty = 6861.74 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2331.1353079999999 6886.6632376509979
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 2 2 4
2200 3 1 4
=== Find next job to run ===
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: 1 MD duplicate(s) at 2400.0000000000000 K
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
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.0400000000000007
==============================
Iteration 1
Current scale = 1.0400000000000007
Pressure = 6722.867954
New scale = 1.0500000000000007
==============================
Iteration 2
Current scale = 1.0500000000000007
Pressure = -26477.397180
Step reduced to 0.005
New scale = 1.0450000000000008
==============================
Iteration 3
Current scale = 1.0450000000000008
Pressure = -6686.842300
New scale = 1.040000000000001
==============================
Iteration 4
Current scale = 1.040000000000001
Pressure = 8800.189680
Step reduced to 0.0025
New scale = 1.0425000000000009
==============================
Iteration 5
Current scale = 1.0425000000000009
Pressure = -1271.036480
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 4
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 |        4 |        0 |        4
    2000 |        2 |        2 |        4
    2200 |        3 |        1 |        4
    2400 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2219.70 K
Uncertainty = 7975.65 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2219.7011360000001 7953.9556083211237
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 2 2 4
2200 3 1 4
2400 0 1 1
=== Find next job to run ===
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 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
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
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0425000000000009
==============================
Iteration 1
Current scale = 1.0425000000000009
Pressure = -8956.893600
Step reduced to 0.005
New scale = 1.037500000000001
==============================
Iteration 2
Current scale = 1.037500000000001
Pressure = 15935.241440
Step reduced to 0.0025
New scale = 1.040000000000001
==============================
Iteration 3
Current scale = 1.040000000000001
Pressure = 10381.217580
New scale = 1.0425000000000009
==============================
Iteration 4
Current scale = 1.0425000000000009
Pressure = -7414.445618
Step reduced to 0.00125
New scale = 1.041250000000001
==============================
Iteration 5
Current scale = 1.041250000000001
Pressure = 5329.127722
Step reduced to 0.000625
New scale = 1.041875000000001
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.041875000000001
==============================
Iteration 1
Current scale = 1.041875000000001
Pressure = -3921.724783
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.041875000000001
==============================
Iteration 1
Current scale = 1.041875000000001
Pressure = -1457.772526
Converged!
Now running full trajectory...
Completed!
==============================
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 7
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 |        4 |        0 |        4
    2000 |        2 |        2 |        4
    2200 |        3 |        1 |        4
    2400 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2155.47 K
Uncertainty = 7620.14 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2155.4663359108999 7628.2083990613919
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 2 2 4
2200 3 1 4
2400 0 4 4
 current fit
           1   2155.4663359108999        7628.2083990613919     
 possibilities:
 current fit
           1   2155.4663359108999        7629.3848357635497     
 possibilities:
   500.00000000000000                2           0           2
           1   2162.0804037440003        7508.9209429346811     
   1000.0000000000000                2           0           2
           1   2150.2542568784002        7350.7948378108758     
   1000.0000000000000                2           0           2
           1   2150.2542568784002        7372.1082739905005     
   1500.0000000000000                2           0           2
           1   2152.0252508779358        6022.0841605762544     
   1500.0000000000000                2           0           2
           1   2152.0252508779358        5995.5854480018133     
   1750.0000000000000                2           0           2
           1   2153.8159392972425        5972.0369500603965     
   1750.0000000000000                2           0           2
           1   2153.8159392972425        5958.9012090027109     
   1875.0000000000000                8           0           8
           1   2161.4418412740160        1322.6370768726306     
   1875.0000000000000                6           2           8
           1   2107.1832599999998        8211.5017098815351     
   2000.0000000000000                4           4           8
           1   2100.9578288096000        7825.1899284260562     
   2000.0000000000000                6           2           8
           1   2180.7410993844201        5287.2352017273734     
   2200.0000000000000                6           2           8
           1   2197.3788145640001        7543.9640986468612     
   2200.0000000000000                3           5           8
           1   2103.5036491842775        113.26004636800745     
   2400.0000000000000                0           8           8
           1   2132.9164302559375        93.137259280743507     
   750.00000000000000                4           0           4
           1   2151.4488730395997        6883.7947130500779     
   1250.0000000000000                4           0           4
           1   2156.9948348458197        4686.6661255060217     
   1625.0000000000000                4           0           4
           1   2150.8224032613198        946.68108599644188     
   1812.5000000000000                4           0           4
           1   2157.4516003350050        894.34223659279644     
   1937.5000000000000                3           1           4
           1   2135.3204406986933        6271.1497544224940     
   2100.0000000000000                2           2           4
           1   2132.9912083199997        7577.2917363491215     
   2300.0000000000000                1           3           4
           1   2149.6862118099998        541.17191744629440     
=== Find next job to run ===
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 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 8 MD duplicate(s) at 2400.0000000000000 K
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
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 8
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1400 ...
Using scale from current temperature folder: 1.041875000000001
==============================
Iteration 1
Current scale = 1.041875000000001
Pressure = -942.371850
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1500 ...
Using scale from current temperature folder: 1.041875000000001
==============================
Iteration 1
Current scale = 1.041875000000001
Pressure = 6904.824040
New scale = 1.051875000000001
==============================
Iteration 2
Current scale = 1.051875000000001
Pressure = -31613.418290
Step reduced to 0.005
New scale = 1.046875000000001
==============================
Iteration 3
Current scale = 1.046875000000001
Pressure = -15375.551720
New scale = 1.0418750000000012
==============================
Iteration 4
Current scale = 1.0418750000000012
Pressure = 2011.694196
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1600 ...
Using scale from current temperature folder: 1.0418750000000012
==============================
Iteration 1
Current scale = 1.0418750000000012
Pressure = -6329.095430
Step reduced to 0.005
New scale = 1.0368750000000013
==============================
Iteration 2
Current scale = 1.0368750000000013
Pressure = 13260.441270
Step reduced to 0.0025
New scale = 1.0393750000000013
==============================
Iteration 3
Current scale = 1.0393750000000013
Pressure = 9961.548809
New scale = 1.0418750000000012
==============================
Iteration 4
Current scale = 1.0418750000000012
Pressure = 1651.316658
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps
['Zr', 'B']
elements: ['Zr', 'B']
counts: [45, 90]
solid atom IDs: 1:135
liquid atom IDs: 136:270
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
500
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.out
Collected 22 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 8
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 |        4 |        0 |        4
    2000 |        2 |        2 |        4
    2200 |        3 |        1 |        4
    2400 |        1 |        5 |        6
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2178.22 K
Uncertainty = 7801.40 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2178.2205740506997 7770.9653516620856
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 2 2 4
2200 3 1 4
2400 1 5 6
=== Find next job to run ===
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 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 1 MD duplicate(s) at 2600.0000000000000 K
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
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 1
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1000 ...
Using closest available scale or default: 1.0418750000000012
==============================
Iteration 1
Current scale = 1.0418750000000012
Pressure = 10680.198900
New scale = 1.0518750000000012
==============================
Iteration 2
Current scale = 1.0518750000000012
Pressure = -24374.774440
Step reduced to 0.005
New scale = 1.0468750000000013
==============================
Iteration 3
Current scale = 1.0468750000000013
Pressure = -6175.959954
New scale = 1.0418750000000014
==============================
Iteration 4
Current scale = 1.0418750000000014
Pressure = 7035.687860
Step reduced to 0.0025
New scale = 1.0443750000000014
==============================
Iteration 5
Current scale = 1.0443750000000014
Pressure = 313.509393
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 9
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 |        4 |        0 |        4
    2000 |        2 |        2 |        4
    2200 |        3 |        1 |        4
    2400 |        1 |        5 |        6
    2600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2182.71 K
Uncertainty = 8334.68 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2182.7118022320001 8329.8070307467078
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 2 2 4
2200 3 1 4
2400 1 5 6
2600 0 1 1
=== Find next job to run ===
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 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
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
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.0443750000000014
==============================
Iteration 1
Current scale = 1.0443750000000014
Pressure = 1884.461770
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1200 ...
Using scale from current temperature folder: 1.0443750000000014
==============================
Iteration 1
Current scale = 1.0443750000000014
Pressure = 1358.971404
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.0443750000000014
==============================
Iteration 1
Current scale = 1.0443750000000014
Pressure = 5967.898300
New scale = 1.0543750000000014
==============================
Iteration 2
Current scale = 1.0543750000000014
Pressure = -26211.112665
Step reduced to 0.005
New scale = 1.0493750000000015
==============================
Iteration 3
Current scale = 1.0493750000000015
Pressure = -17570.805640
New scale = 1.0443750000000016
==============================
Iteration 4
Current scale = 1.0443750000000016
Pressure = -2704.199600
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.out
Collected 26 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 11
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 |        4 |        0 |        4
    2000 |        2 |        2 |        4
    2200 |        3 |        1 |        4
    2400 |        1 |        5 |        6
    2600 |        1 |        3 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2205.32 K
Uncertainty = 8304.06 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2205.3158891499997 8287.8499086817628
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 2 2 4
2200 3 1 4
2400 1 5 6
2600 1 3 4
=== Find next job to run ===
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 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 1 MD duplicate(s) at 2800.0000000000000 K
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
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
2800, 2800, 1
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1000 ...
Using closest available scale or default: 1.0443750000000016
==============================
Iteration 1
Current scale = 1.0443750000000016
Pressure = 2314.775730
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.out
Collected 27 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 12
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 |        4 |        0 |        4
    2000 |        2 |        2 |        4
    2200 |        3 |        1 |        4
    2400 |        1 |        5 |        6
    2600 |        1 |        3 |        4
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2360.80 K
Uncertainty = 480.28 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2361.5380287942453 480.39772114226741
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 2 2 4
2200 3 1 4
2400 1 5 6
2600 1 3 4
2800 0 1 1
=== Find next job to run ===
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 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
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
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
2600, 2600, 4
Adaptive temp step = 100
2600
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0443750000000016
==============================
Iteration 1
Current scale = 1.0443750000000016
Pressure = 13273.569600
New scale = 1.0543750000000016
==============================
Iteration 2
Current scale = 1.0543750000000016
Pressure = -29747.336270
Step reduced to 0.005
New scale = 1.0493750000000017
==============================
Iteration 3
Current scale = 1.0493750000000017
Pressure = -6566.975002
New scale = 1.0443750000000018
==============================
Iteration 4
Current scale = 1.0443750000000018
Pressure = 10008.954880
Step reduced to 0.0025
New scale = 1.0468750000000018
==============================
Iteration 5
Current scale = 1.0468750000000018
Pressure = -5148.592990
Step reduced to 0.00125
New scale = 1.0456250000000018
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0456250000000018
==============================
Iteration 1
Current scale = 1.0456250000000018
Pressure = 12282.752270
New scale = 1.0556250000000018
==============================
Iteration 2
Current scale = 1.0556250000000018
Pressure = -27126.431450
Step reduced to 0.005
New scale = 1.050625000000002
==============================
Iteration 3
Current scale = 1.050625000000002
Pressure = -16616.462576
New scale = 1.045625000000002
==============================
Iteration 4
Current scale = 1.045625000000002
Pressure = 4411.158062
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps
['Zr', 'B']
elements: ['Zr', 'B']
counts: [45, 90]
solid atom IDs: 1:135
liquid atom IDs: 136:270
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
500
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.out
Collected 28 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 13
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 |        4 |        0 |        4
    2000 |        2 |        2 |        4
    2200 |        3 |        1 |        4
    2400 |        1 |        5 |        6
    2600 |        1 |        3 |        4
    2800 |        0 |        2 |        2
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2238.31 K
Uncertainty = 185.65 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2238.1511182177628 186.12240182444665
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 2 2 4
2200 3 1 4
2400 1 5 6
2600 1 3 4
2800 0 2 2
=== Find next job to run ===
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 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
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
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
2600, 2600, 4
Adaptive temp step = 100
2600
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.045625000000002
==============================
Iteration 1
Current scale = 1.045625000000002
Pressure = 15956.840155
New scale = 1.055625000000002
==============================
Iteration 2
Current scale = 1.055625000000002
Pressure = -26515.036620
Step reduced to 0.005
New scale = 1.0506250000000021
==============================
Iteration 3
Current scale = 1.0506250000000021
Pressure = -11582.325040
New scale = 1.0456250000000022
==============================
Iteration 4
Current scale = 1.0456250000000022
Pressure = 2568.363930
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0456250000000022
==============================
Iteration 1
Current scale = 1.0456250000000022
Pressure = 2805.407340
Converged!
Now running full trajectory...
Completed!
==============================
2600, 2600, 4
Adaptive temp step = 100
2600
2800, 2800, 4
Adaptive temp step = 100
2800
Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.out
Collected 30 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 15
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 |        4 |        0 |        4
    2000 |        2 |        2 |        4
    2200 |        3 |        1 |        4
    2400 |        1 |        5 |        6
    2600 |        1 |        3 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2203.16 K
Uncertainty = 123.71 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2204.1153748478118 123.99531761797780
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 2 2 4
2200 3 1 4
2400 1 5 6
2600 1 3 4
2800 0 4 4
 current fit
           1   2204.1153748478118        123.99531761797780     
 possibilities:
 current fit
           1   2203.7246862475167        124.03198074930179     
 possibilities:
   500.00000000000000                2           0           2
           1   2204.1320514498916        123.99407132754749     
   1000.0000000000000                2           0           2
           1   2204.0195638083956        123.43959910672611     
   1000.0000000000000                2           0           2
           1   2204.0640871572596        123.08636988795720     
   1500.0000000000000                2           0           2
           1   2206.3597954776428        118.29679005745007     
   1500.0000000000000                2           0           2
           1   2206.8682985602745        118.14173145549240     
   1750.0000000000000                2           0           2
           1   2210.5553610057768        115.84337180050316     
   1750.0000000000000                2           0           2
           1   2210.3936513617100        115.44602544098298     
   1875.0000000000000                8           0           8
           1   2232.5619225136643        99.529767397428785     
   1875.0000000000000                6           2           8
           1   2150.2369051668643        169.72224713727547     
   2000.0000000000000                4           4           8
           1   2165.5511388860541        131.56822613900474     
   2000.0000000000000                6           2           8
           1   2249.8434688316174        98.770719037623252     
   2200.0000000000000                6           2           8
           1   2249.0285886465595        116.81661952614270     
   2200.0000000000000                3           5           8
           1   2113.8132103487537        111.65427001242504     
   2400.0000000000000                2          10          12
           1   2170.7135530803134        102.26436495663106     
   2400.0000000000000                6           6          12
           1   2447.0318162559624        409.76936120835950     
   2600.0000000000000                2           6           8
           1   2206.9129402244298        122.20339944717526     
   2600.0000000000000                1           7           8
           1   2177.0555484312622        98.778292518606676     
   2800.0000000000000                0           8           8
           1   2186.7562270884232        101.46653070858429     
   750.00000000000000                4           0           4
           1   2203.4249632013853        123.21111679382705     
   1250.0000000000000                4           0           4
           1   2206.7812768916606        116.56403300777991     
   1625.0000000000000                4           0           4
           1   2214.6158703187575        106.58613272804811     
   1812.5000000000000                4           0           4
           1   2226.8625506394505        100.97816681518948     
   1937.5000000000000                3           1           4
           1   2202.7961416984549        118.88961628991019     
   2100.0000000000000                2           2           4
           1   2183.1727973306211        118.62329370159405     
   2300.0000000000000                1           3           4
           1   2176.3805533493401        109.79727508648340     
   2500.0000000000000                1           3           4
           1   2200.9211411001875        115.43971089346098     
   2700.0000000000000                0           4           4
           1   2183.1847073928220        100.43801213280886     
=== Find next job to run ===
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 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 2 MD duplicate(s) at 1750.0000000000000 K
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
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
2600, 2600, 4
Adaptive temp step = 100
2600
2800, 2800, 4
Adaptive temp step = 100
2800
1750, 1750, 2
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = 3020.969181
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.out
Collected 31 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 15
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        2 |        0 |        2
    1875 |        4 |        0 |        4
    2000 |        2 |        2 |        4
    2200 |        3 |        1 |        4
    2400 |        1 |        5 |        6
    2600 |        1 |        3 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2210.11 K
Uncertainty = 115.49 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2210.1912376592163 115.15955539350875
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 2 0 2
1875 4 0 4
2000 2 2 4
2200 3 1 4
2400 1 5 6
2600 1 3 4
2800 0 4 4
 current fit
           1   2210.1912376592163        115.15955539350875     
 possibilities:
 current fit
           1   2210.0459977588071        115.82103721216623     
 possibilities:
   500.00000000000000                2           0           2
           1   2210.6412508110134        115.72944082373684     
   1000.0000000000000                2           0           2
           1   2210.2084251835322        114.85044806743370     
   1000.0000000000000                2           0           2
           1   2210.3594762543289        114.96086238160872     
   1500.0000000000000                2           0           2
           1   2211.7828704340200        112.14517313232867     
   1500.0000000000000                2           0           2
           1   2212.2730334671728        112.48308340269635     
   1750.0000000000000                4           0           4
           1   2219.2007053463908        105.50143192282289     
   1750.0000000000000                4           0           4
           1   2218.8297729982196        105.64933902587337     
   1875.0000000000000                8           0           8
           1   2234.6452333336238        97.104672083618738     
   1875.0000000000000                6           2           8
           1   2158.4914221748395        149.68301455332224     
   2000.0000000000000                4           4           8
           1   2172.8141229728226        120.34445081083042     
   2000.0000000000000                6           2           8
           1   2250.7411845375082        96.088871152912517     
   2200.0000000000000                6           2           8
           1   2252.1138499882018        109.57661862092152     
   2200.0000000000000                3           5           8
           1   2125.0539618016264        100.63133111767866     
   2400.0000000000000                2          10          12
           1   2178.8088646589936        95.222748423984498     
   2400.0000000000000                6           6          12
           1   2393.8415475088109        256.13892754283745     
   2600.0000000000000                2           6           8
           1   2215.8276239599659        113.47985574674180     
   2600.0000000000000                1           7           8
           1   2183.0475766944414        94.509520493399791     
   2800.0000000000000                0           8           8
           1   2193.1189307845389        96.727619192484227     
   750.00000000000000                4           0           4
           1   2210.7057994674255        115.66175022829039     
   1250.0000000000000                4           0           4
           1   2211.6187567373422        111.19431341934944     
   1625.0000000000000                4           0           4
           1   2218.3872725586139        103.78436583218497     
   1812.5000000000000                4           0           4
           1   2229.2874256667255        98.932536589382480     
   1937.5000000000000                3           1           4
           1   2205.4878937201543        111.26820646390100     
   2100.0000000000000                2           2           4
           1   2189.1608392128855        109.27192420052917     
   2300.0000000000000                1           3           4
           1   2184.1899295067105        101.15113246508834     
   2500.0000000000000                1           3           4
           1   2208.1141743236417        107.60174472921315     
   2700.0000000000000                0           4           4
           1   2189.0704677853400        95.494422774029431     
=== Find next job to run ===
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 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 8 MD duplicate(s) at 2600.0000000000000 K
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
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
2600, 2600, 4
Adaptive temp step = 100
2600
2800, 2800, 4
Adaptive temp step = 100
2800
2600, 2600, 8
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1400 ...
Using scale from current temperature folder: 1.0443750000000016
==============================
Iteration 1
Current scale = 1.0443750000000016
Pressure = 9012.358660
New scale = 1.0543750000000016
==============================
Iteration 2
Current scale = 1.0543750000000016
Pressure = -34484.698840
Step reduced to 0.005
New scale = 1.0493750000000017
==============================
Iteration 3
Current scale = 1.0493750000000017
Pressure = -13841.167330
New scale = 1.0443750000000018
==============================
Iteration 4
Current scale = 1.0443750000000018
Pressure = -1805.140110
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1500 ...
Using scale from current temperature folder: 1.0443750000000018
==============================
Iteration 1
Current scale = 1.0443750000000018
Pressure = -2937.150493
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1600 ...
Using scale from current temperature folder: 1.0443750000000018
==============================
Iteration 1
Current scale = 1.0443750000000018
Pressure = 1185.714700
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1700 ...
Using scale from current temperature folder: 1.0443750000000018
==============================
Iteration 1
Current scale = 1.0443750000000018
Pressure = 3052.466840
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.out
Collected 35 folders
Wrote phase_pred.csv
Label counts:
solid = 17
liquid = 18
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        2 |        0 |        2
    1875 |        4 |        0 |        4
    2000 |        2 |        2 |        4
    2200 |        3 |        1 |        4
    2400 |        1 |        5 |        6
    2600 |        2 |        6 |        8
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2215.72 K
Uncertainty = 113.57 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2215.0554501573051 112.85045922646776
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 2 0 2
1875 4 0 4
2000 2 2 4
2200 3 1 4
2400 1 5 6
2600 2 6 8
2800 0 4 4
 current fit
           1   2215.0554501573051        112.85045922646776     
 possibilities:
 current fit
           1   2215.4432003372658        113.11063360919283     
 possibilities:
   500.00000000000000                2           0           2
           1   2215.5572775514233        113.37514173430223     
   1000.0000000000000                2           0           2
           1   2215.3704426975478        112.95064615866585     
   1000.0000000000000                2           0           2
           1   2215.9446871400778        112.63176094292803     
   1500.0000000000000                2           0           2
           1   2218.2249425601694        109.92825903024817     
   1500.0000000000000                2           0           2
           1   2218.4232494221869        110.32052981960821     
   1750.0000000000000                4           0           4
           1   2227.3651517998724        103.15088124413863     
   1750.0000000000000                4           0           4
           1   2226.9391470360374        103.27263058964664     
   1875.0000000000000                8           0           8
           1   2244.7981931139816        94.192591414675874     
   1875.0000000000000                6           2           8
           1   2154.9020819687275        136.73378395943621     
   2000.0000000000000                4           4           8
           1   2176.3099543400435        116.66457411984699     
   2000.0000000000000                6           2           8
           1   2260.4913508835907        92.746738603574187     
   2200.0000000000000                6           2           8
           1   2253.7579552345783        103.60129221114660     
   2200.0000000000000                3           5           8
           1   2130.5160337640204        108.37528049395641     
   2400.0000000000000                2          10          12
           1   2183.6245444436713        98.935557927337285     
   2400.0000000000000                6           6          12
           1   2339.4416233671745        150.18277983882788     
   2600.0000000000000                4          12          16
           1   2220.7985179825523        110.40311891700259     
   2600.0000000000000                2          14          16
           1   2180.0443453529183        89.848474892673963     
   2800.0000000000000                0           8           8
           1   2202.5794842774417        98.776295067969031     
   750.00000000000000                4           0           4
           1   2216.0928324981369        112.94359815401174     
   1250.0000000000000                4           0           4
           1   2218.6282418020387        109.22469524707731     
   1625.0000000000000                4           0           4
           1   2227.7214657087438        101.20156888694343     
   1812.5000000000000                4           0           4
           1   2238.8084260657029        95.888614633700243     
   1937.5000000000000                3           1           4
           1   2210.9651919628873        107.54063751263401     
   2100.0000000000000                2           2           4
           1   2195.1480153803818        108.38600620051091     
   2300.0000000000000                1           3           4
           1   2189.7715156190616        104.18848439999009     
   2500.0000000000000                1           3           4
           1   2213.0954851536940        107.47821120857382     
   2700.0000000000000                0           4           4
           1   2198.5877734047185        98.233441325468803     
=== Find next job to run ===
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 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 8 MD duplicate(s) at 2000.0000000000000 K
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
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
2600, 2600, 4
Adaptive temp step = 100
2600
2800, 2800, 4
Adaptive temp step = 100
2800
2000, 2000, 8
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1400 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = -2072.345930
Converged!
Now running full trajectory...

Error

Job lease expired while running. Marked failed and abandoned.
Submitted POSCAR 
Zr1 B2
1.0
   3.1675254000000002    0.0000000100000000    0.0000000000000000
  -1.5837611899999999    2.7431566300000001    0.0000000000000000
   0.0000000000000000   -0.0000000000000000    3.5523880600000002
Zr B
1 2
direct
  -0.0000000000000000    0.0000000000000000    0.0000000000000000 Zr
   0.3333330000000000    0.6666670000000000    0.5000000000000000 B
   0.6666670000000000    0.3333330000000000    0.5000000000000000 B

Returned Output Files

No output files have been received yet.