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Job 6c1e2716-f630-4c36-91dd-3600b4e5c12a

Job Information

Name
HfB2
MLP
MatterSim-v1.0.0-5M
Space group
P6/mmm (191)
Materials Project
mp-aaaaacys
Status
Completed
Worker
sc036-1864407
Created
20260918 22:25:16
Updated
20261015 15:10:01

Melting Temperature

uMLIP: 2407 +/- 101 K
The fit figure below shows the trajectory counts at each temperature and the MPFit result.

Melting Temperature Fit

Download MPFit Figure
MPFit

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 = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
   0.0000000000000000        0.0000000000000000        13.916855959999999     
   12.530714070000000        5.4259596600000002        0.0000000000000000     
  -4.6990206800000003        13.564899150000000        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    13.917    13.655    14.356    85.693    90.000    90.000
In UNIT-cell, number of atoms:    1    2 total:     3
Inverse Matrix is:
   0.0000000000000000        6.9394700289626590E-002  -2.7757880115850633E-002
  -0.0000000000000000        2.4039038413592433E-002   6.4104062823250471E-002
   7.1855310055246133E-002  -0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   92  184 total:  276
POSCAR_STRCT atoms = 276
Accepted radius = 14 with 276 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/6c1e2716-f630-4c36-91dd-3600b4e5c12a/HfB2/Dir_lammps
['Hf', 'B']
elements: ['Hf', 'B']
counts: [92, 184]
solid atom IDs: 1:276
liquid atom IDs: 277:552
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 = 1408.629675
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 = 28118.231200
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -35299.583900
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -4938.712850
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 = 30130.293500
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -33595.319900
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = -1277.902563
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 = 112450.454800
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = 57933.395200
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = 9805.500360
New scale = 1.0400000000000003
==============================
Iteration 4
Current scale = 1.0400000000000003
Pressure = -29476.600390
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 5
Current scale = 1.0350000000000004
Pressure = -10910.428620
New scale = 1.0300000000000005
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/6c1e2716-f630-4c36-91dd-3600b4e5c12a/HfB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6c1e2716-f630-4c36-91dd-3600b4e5c12a/HfB2/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 0
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2044.93 K
Uncertainty = 6611.76 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6622.7395582622921
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2800.0 K
2800, 2800, 1
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1000 ...
Using closest available scale or default: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 85099.482200
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = 30273.254200
New scale = 1.0500000000000005
==============================
Iteration 3
Current scale = 1.0500000000000005
Pressure = -2384.347550
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/6c1e2716-f630-4c36-91dd-3600b4e5c12a/HfB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6c1e2716-f630-4c36-91dd-3600b4e5c12a/HfB2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 0
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2859.99 K
Uncertainty = 9726.00 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9761.8736512295254
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = 40524.396600
New scale = 1.0600000000000005
==============================
Iteration 2
Current scale = 1.0600000000000005
Pressure = 2584.752910
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/6c1e2716-f630-4c36-91dd-3600b4e5c12a/HfB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6c1e2716-f630-4c36-91dd-3600b4e5c12a/HfB2/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
    2000 |        1 |        0 |        1
    2800 |        1 |        0 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2891.45 K
Uncertainty = 14263.05 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14276.697498186400
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = 17448.467110
New scale = 1.0600000000000005
==============================
Iteration 2
Current scale = 1.0600000000000005
Pressure = -17242.902220
Step reduced to 0.005
New scale = 1.0550000000000006
==============================
Iteration 3
Current scale = 1.0550000000000006
Pressure = -734.660220
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/6c1e2716-f630-4c36-91dd-3600b4e5c12a/HfB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6c1e2716-f630-4c36-91dd-3600b4e5c12a/HfB2/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        1 |        0 |        1
    3200 |        0 |        1 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2889.21 K
Uncertainty = 14395.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14380.161568567863
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = -3122.873086
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = -9465.708200
Step reduced to 0.005
New scale = 1.0450000000000006
==============================
Iteration 2
Current scale = 1.0450000000000006

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 0
MT_LMP = 2407.7046597535013
STD_LMP = 100.51813169017204
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = N/A
  PBE_energy_eV_per_atom = N/A
  N_solid_PBE = 0
  SEM_lammps_solid_PBE = N/A
  SEM_PBE_solid = N/A
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = N/A
  PBE_energy_eV_per_atom = N/A
  N_liquid_PBE = 0
  SEM_lammps_liquid_PBE = N/A
  SEM_PBE_liquid = N/A
DH_LMP_raw_PBE = N/A
DH_LMP_PBE = N/A
DH_PBE = N/A
STD_DH_LMP_PBE = N/A
STD_DH_PBE = N/A
COV_DH_PBE_LMP = N/A
MT_PBE = N/A
STD_PBE = N/A

=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 2407.7046597535013
STD_LMP = 100.51813169017204
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = N/A
  R2SCAN_energy_eV_per_atom = N/A
  N_solid_R2SCAN = 0
  SEM_lammps_solid_R2SCAN = N/A
  SEM_R2SCAN_solid = N/A
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = N/A
  R2SCAN_energy_eV_per_atom = N/A
  N_liquid_R2SCAN = 0
  SEM_lammps_liquid_R2SCAN = N/A
  SEM_R2SCAN_liquid = N/A
DH_LMP_raw_R2SCAN = N/A
DH_LMP_R2SCAN = N/A
DH_R2SCAN = N/A
STD_DH_LMP_R2SCAN = N/A
STD_DH_R2SCAN = N/A
COV_DH_R2SCAN_LMP = N/A
MT_R2SCAN = N/A
STD_R2SCAN = N/A
=== DFT corrections end ===
Pressure = 19124.157520
Step reduced to 0.0025
New scale = 1.0475000000000005
==============================
Iteration 3
Current scale = 1.0475000000000005
Pressure = 8032.541510
New scale = 1.0500000000000005
==============================
Iteration 4
Current scale = 1.0500000000000005
Pressure = -3208.690330
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = -8719.999010
Step reduced to 0.005
New scale = 1.0450000000000006
==============================
Iteration 2
Current scale = 1.0450000000000006
Pressure = 17551.245160
Step reduced to 0.0025
New scale = 1.0475000000000005
==============================
Iteration 3
Current scale = 1.0475000000000005
Pressure = 4795.014750
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = -6388.831210
Step reduced to 0.005
New scale = 1.0500000000000007
==============================
Iteration 2
Current scale = 1.0500000000000007
Pressure = 10071.211300
Step reduced to 0.0025
New scale = 1.0525000000000007
==============================
Iteration 3
Current scale = 1.0525000000000007
Pressure = 9162.091990
New scale = 1.0550000000000006
==============================
Iteration 4
Current scale = 1.0550000000000006
Pressure = -5411.014580
Step reduced to 0.00125
New scale = 1.0537500000000006
==============================
Iteration 5
Current scale = 1.0537500000000006
Pressure = -129.697890
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0537500000000006
==============================
Iteration 1
Current scale = 1.0537500000000006
Pressure = 2222.389220
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0537500000000006
==============================
Iteration 1
Current scale = 1.0537500000000006
Pressure = 5194.963160
New scale = 1.0637500000000006
==============================
Iteration 2
Current scale = 1.0637500000000006
Pressure = -34634.153790
Step reduced to 0.005
New scale = 1.0587500000000007
==============================
Iteration 3
Current scale = 1.0587500000000007
Pressure = -11760.935962
New scale = 1.0537500000000009
==============================
Iteration 4
Current scale = 1.0537500000000009
Pressure = 8150.447040
Step reduced to 0.0025
New scale = 1.0562500000000008
==============================
Iteration 5
Current scale = 1.0562500000000008
Pressure = -4748.453660
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/6c1e2716-f630-4c36-91dd-3600b4e5c12a/HfB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6c1e2716-f630-4c36-91dd-3600b4e5c12a/HfB2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 8
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        1 |        3 |        4
    3200 |        0 |        4 |        4
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2476.79 K
Uncertainty = 356.61 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2476.9475097812419 355.02897334705256
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 3 4
3200 0 4 4
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 66635.244400
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = 17594.855150
New scale = 1.0500000000000005
==============================
Iteration 3
Current scale = 1.0500000000000005
Pressure = -23145.936540
Step reduced to 0.005
New scale = 1.0450000000000006
==============================
Iteration 4
Current scale = 1.0450000000000006
Pressure = -6613.058850
New scale = 1.0400000000000007
==============================
Iteration 5
Current scale = 1.0400000000000007
Pressure = 12641.275720
Step reduced to 0.0025
New scale = 1.0425000000000006
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
2400, 2400, 1
Adaptive temp step = 100
2400
Wrote /data/qhong7/qhong7/sluschi_auto/6c1e2716-f630-4c36-91dd-3600b4e5c12a/HfB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6c1e2716-f630-4c36-91dd-3600b4e5c12a/HfB2/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 8
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2400 |        1 |        0 |        1
    2800 |        1 |        3 |        4
    3200 |        0 |        4 |        4
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2609.55 K
Uncertainty = 241.70 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2608.8099493579934 243.58707228583935
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 1 3 4
3200 0 4 4
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicats) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = 5260.425100
New scale = 1.0525000000000007
==============================
Iteration 2
Current scale = 1.0525000000000007
Pressure = -38433.111800
Step reduced to 0.005
New scale = 1.0475000000000008
==============================
Iteration 3
Current scale = 1.0475000000000008
Pressure = -15786.863800
New scale = 1.0425000000000009
==============================
Iteration 4
Current scale = 1.0425000000000009
Pressure = 1488.021900
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0425000000000009
==============================
Iteration 1
Current scale = 1.0425000000000009
Pressure = 105.500910
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0425000000000009
==============================
Iteration 1
Current scale = 1.0425000000000009
Pressure = 2277.656110
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Wrote /data/qhong7/qhong7/sluschi_auto/6c1e2716-f630-4c36-91dd-3600b4e5c12a/HfB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6c1e2716-f630-4c36-91dd-3600b4e5c12a/HfB2/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 10
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2400 |        2 |        2 |        4
    2800 |        1 |        3 |        4
    3200 |        0 |        4 |        4
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2353.79 K
Uncertainty = 336.30 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2352.7995695687569 339.11786375792741
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 2 2 4
2800 1 3 4
3200 0 4 4
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 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 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 22081.062340
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = -18841.070020
Step reduced to 0.005
New scale = 1.0350000000000006
==============================
Iteration 3
Current scale = 1.0350000000000006
Pressure = -7673.915360
New scale = 1.0300000000000007
==============================
Iteration 4
Current scale = 1.0300000000000007
Pressure = 13083.300120
Step reduced to 0.0025
New scale = 1.0325000000000006
==============================
Iteration 5
Current scale = 1.0325000000000006
Pressure = 14297.301320
New scale = 1.0350000000000006
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = -622.518570
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = 4173.859310
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
Wrote /data/qhong7/qhong7/sluschi_auto/6c1e2716-f630-4c36-91dd-3600b4e5c12a/HfB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6c1e2716-f630-4c36-91dd-3600b4e5c12a/HfB2/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 10
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        2 |        2 |        4
    2800 |        1 |        3 |        4
    3200 |        0 |        4 |        4
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2468.73 K
Uncertainty = 177.40 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2468.2852215301627 176.86128322604162
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 2 2 4
2800 1 3 4
3200 0 4 4
3600 0 1 1
 current fit
           1   2468.2852215301627        176.86128322604162     
 possibilities:
 current fit
           1   2468.2667496135250        177.02053808181213     
 possibilities:
   500.00000000000000                2           0           2
           1   2467.6870156147816        176.96040403203074     
   1000.0000000000000                2           0           2
           1   2467.4620313723158        175.47111451049363     
   1000.0000000000000                2           0           2
           1   2468.0927079604621        175.69703313592640     
   1500.0000000000000                2           0           2
           1   2471.0868200904088        171.10496939890689     
   1500.0000000000000                2           0           2
           1   2471.3028914828260        170.81772717937582     
   2000.0000000000000                8           0           8
           1   2501.2609843849523        141.04556967318049     
   2000.0000000000000                6           2           8
           1   2384.0151317565119        373.00212249996480     
   2400.0000000000000                4           4           8
           1   2444.9782442880423        156.92294102526094     
   2400.0000000000000                5           3           8
           1   2523.3063171719109        151.23577279556980     
   2800.0000000000000                2           6           8
           1   2468.3354756504359        165.29780062794222     
   2800.0000000000000                2           6           8
           1   2468.8335647745444        164.38806044870157     
   3200.0000000000000                0           8           8
           1   2445.9819132612829        143.96760396304148     3200.0000000000000                1           7           8
           1   2493.6359391694787        210.45983400962140     
   3600.0000000000000                0           2           2
           1   2462.0086599083752        165.51173223751309     
   750.00000000000000                4           0           4
           1   2468.7326373541705        175.82048094981761     
   1250.0000000000000                4           0           4
           1   2470.1300645047818        168.91524854097045     
   1750.0000000000000                4           0           4
           1   2484.1418791396932        153.39786748175806     
   2200.0000000000000                3           1           4
           1   2464.5899396952277        162.64733328370414     
   2600.0000000000000                1           3           4
           1   2429.8629067703760        150.13041387558422     
   3000.0000000000000                0           4           4
           1   2435.2811999930204        139.64416141708665     
   3400.0000000000000                0           4           4
           1   2451.3728562237429        147.53083903754123     
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 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 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 2 MD duplicate(s) at 3600.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 2
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0600000000000005
==============================
Iteration 1
Current scale = 1.0600000000000005
Pressure = -2029.665620
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/6c1e2716-f630-4c36-91dd-3600b4e5c12a/HfB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6c1e2716-f630-4c36-91dd-3600b4e5c12a/HfB2/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 11
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        2 |        2 |        4
    2800 |        1 |        3 |        4
    3200 |        0 |        4 |        4
    3600 |        0 |        2 |        2
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2462.59 K
Uncertainty = 165.28 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2462.5590302205596 165.45200627277296
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 2 2 4
2800 1 3 4
3200 0 4 4
3600 0 2 2
 current fit
           1   2462.5590302205596        165.45200627277296     
 possibilities:
 current fit
           1   2463.2062474448426        165.08694210504072     
 possibilities:
   500.00000000000000                2           0           2
           1   2462.5847593780259        165.57416977763990     
   1000.0000000000000                2           0           2
           1   2462.3786067170049        165.16725865263240     
   1000.0000000000000                2           0           2
           1   2462.8155602146812        165.34582028505139     
   1500.0000000000000                2           0           2
           1   2465.1901294924987        161.28594660817950     
   1500.0000000000000                2           0           2
           1   2465.8684955527715        161.92453453339695     
   2000.0000000000000                8           0           8
           1   2495.7455091649081        136.06145590707160     
   2000.0000000000000                6           2           8
           1   2325.3526048229514        244.61529878000249     
   2400.0000000000000                4           4           8
           1   2439.7873996541744        144.30893048181659     
   2400.0000000000000                5           3           8
           1   2514.8194183149121        138.16643566386520     
   2800.0000000000000                2           6           8
           1   2466.4288928114097        158.59004611753363     
   2800.0000000000000                2           6           8
           1   2465.9461993801460        159.05187006106456     
   3200.0000000000000                0           8           8
           1   2445.1315102190010        142.01126227675687     
   3200.0000000000000                1           7           8
           1   2488.3254479028965        196.86388381122620     
   3600.0000000000000                0           4           4
           1   2456.8821938940246        153.96552372730804     
   750.00000000000000                4           0           4
           1   2462.8968007772055        164.13928785902044     
   1250.0000000000000                4           0           4
           1   2465.6709198002900        159.45317296608451     
   1750.0000000000000                4           0           4
           1   2478.2019488082142        146.81750015348211     
   2200.0000000000000                3           1           4
           1   2456.4822761176811        149.28185250029205     
   2600.0000000000000                1           3           4
           1   2428.7793534092862        143.54290565512096     
   3000.0000000000000                0           4           4
           1   2434.2096498481892        137.23676189393279     
   3400.0000000000000                0           4           4
           1   2450.8360907207025        144.51989380867721     
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 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 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 8 MD duplicate(s) at 2000.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
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 = 18634.627700
New scale = 1.0450000000000006
==============================
Iteration 2
Current scale = 1.0450000000000006
Pressure = -29286.716910
Step reduced to 0.005
New scale = 1.0400000000000007
==============================
Iteration 3
Current scale = 1.0400000000000007
Pressure = -15949.644510
New scale = 1.0350000000000008
==============================
Iteration 4
Current scale = 1.0350000000000008
Pressure = 8554.696104
Step reduced to 0.0025
New scale = 1.0375000000000008
==============================
Iteration 5
Current scale = 1.0375000000000008
Pressure = -3376.514070
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1500 ...
Using scale from current temperature folder: 1.0375000000000008
==============================
Iteration 1
Current scale = 1.0375000000000008
Pressure = -2616.855090
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1600 ...
Using scale from current temperature folder: 1.0375000000000008
==============================
Iteration 1
Current scale = 1.0375000000000008
Pressure = -4574.344989
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1700 ...
Using scale from current temperature folder: 1.0375000000000008
==============================
Iteration 1
Current scale = 1.0375000000000008
Pressure = 3299.415200
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/6c1e2716-f630-4c36-91dd-3600b4e5c12a/HfB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6c1e2716-f630-4c36-91dd-3600b4e5c12a/HfB2/Dir_lammps/summary.out
Collected 25 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 11
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        8 |        0 |        8
    2400 |        2 |        2 |        4
    2800 |        1 |        3 |        4
    3200 |        0 |        4 |        4
    3600 |        0 |        2 |        2
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2497.06 K
Uncertainty = 136.51 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2496.4447780904807 135.92516509297337
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 8 0 8
2400 2 2 4
2800 1 3 4
3200 0 4 4
3600 0 2 2
 current fit
           1   2496.4447780904807        135.92516509297337     
 possibilities:
 current fit
           1   2496.5589526850108        136.02800228323156     
 possibilities:
   500.00000000000000                2           0           2
           1   2496.9088748047411        136.17445446452089     
   1000.0000000000000                2           0           2
           1   2497.4752966640140        136.32834199076888     
   1000.0000000000000                2           0           2
           1   2496.6700892179947        136.17610937617826     
   1500.0000000000000                2           0           2
           1   2496.5255474640144        134.94046762026863     
   1500.0000000000000                2           0           2
           1   2497.1979766994004        135.28452761578339     
   2000.0000000000000               16           0          16
           1   2517.8010305982648        122.62787876849514     
   2000.0000000000000               12           4          16
           1   2349.4741483849511        213.17766774748284     
   2400.0000000000000                4           4           8
           1   2465.7241166565873        116.47032198398914     
   2400.0000000000000                5           3           8
           1   2528.9377072380098        119.66891323567590     
   2800.0000000000000                2           6           8
           1   2508.7746512162621        125.05262877377109     
   2800.0000000000000                2           6           8
           1   2507.8098544791674        124.83279831981689     
   3200.0000000000000                0           8           8
           1   2476.0816227852947        119.42087606680197     
   3200.0000000000000                1           7           8
           1   2548.0910032681422        152.78566547067601     
   3600.0000000000000                0           4           4
           1   2490.0977536995483        129.16180174531968     
   750.00000000000000                4           0           4
           1   2496.9583820878979        136.35096071072905     
   1250.0000000000000                4           0           4
           1   2497.1400216474449        135.74610939138236     
   1750.0000000000000                4           0           4
           1   2499.9833933827517        132.26259197964666     
   2200.0000000000000                3           1           4
           1   2476.4291011451346        131.60334700280436     
   2600.0000000000000                1           3           4
           1   2465.8706507123438        111.63610741520054     
   3000.0000000000000                0           4           4
           1   2466.6857122104693        115.29406600158116     
   3400.0000000000000                0           4           4
           1   2482.5972969920194        122.83749512137216     
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 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 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
2600, 2600, 4
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1000 ...
Using closest available scale or default: 1.0425000000000009
==============================
Iteration 1
Current scale = 1.0425000000000009
Pressure = 14011.845790
New scale = 1.0525000000000009
==============================
Iteration 2
Current scale = 1.0525000000000009
Pressure = -19943.154894
Step reduced to 0.005
New scale = 1.047500000000001
==============================
Iteration 3
Current scale = 1.047500000000001
Pressure = -8789.249280
New scale = 1.042500000000001
==============================
Iteration 4
Current scale = 1.042500000000001
Pressure = 17124.915870
Step reduced to 0.0025
New scale = 1.045000000000001
==============================
Iteration 5
Current scale = 1.045000000000001
Pressure = 4110.939604
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.045000000000001
==============================
Iteration 1
Current scale = 1.045000000000001
Pressure = 4233.065930
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1200 ...
Using scale from current temperature folder: 1.045000000000001
==============================
Iteration 1
Current scale = 1.045000000000001
Pressure = 2573.875839
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.045000000000001
==============================
Iteration 1
Current scale = 1.045000000000001
Pressure = 6361.018333
New scale = 1.055000000000001
==============================
Iteration 2
Current scale = 1.055000000000001
Pressure = -37164.975600
Step reduced to 0.005
New scale = 1.0500000000000012
==============================
Iteration 3
Current scale = 1.0500000000000012
Pressure = -12278.514290
New scale = 1.0450000000000013
==============================
Iteration 4
Current scale = 1.0450000000000013
Pressure = 7696.831858
Step reduced to 0.0025
New scale = 1.0475000000000012
==============================
Iteration 5
Current scale = 1.0475000000000012
Pressure = -8796.745160
Step reduced to 0.00125
New scale = 1.0462500000000012
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/6c1e2716-f630-4c36-91dd-3600b4e5c12a/HfB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6c1e2716-f630-4c36-91dd-3600b4e5c12a/HfB2/Dir_lammps/summary.out
Collected 29 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 15
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        8 |        0 |        8
    2400 |        2 |        2 |        4
    2600 |        0 |        4 |        4
    2800 |        1 |        3 |        4
    3200 |        0 |        4 |        4
    3600 |        0 |        2 |        2
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2407.67 K
Uncertainty = 99.82 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2407.4805475405174 100.36028012205216
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 8 0 8
2400 2 2 4
2600 0 4 4
2800 1 3 4
3200 0 4 4
3600 0 2 2
 current fit
           1   2407.4805475405174        100.36028012205216     
 possibilities:
 current fit
           1   2407.5328860942882        100.58999325171207     
 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  -8.657813         0.129560          1004.136654  10.235089            -3391.623701   0.00000015    up          1.150e-08           P1 (1)
1500/1  -8.584484         0.193062          1496.305670  10.376726            -4269.151760   -0.00000226   down        9.470e-08                 
2000/1  -8.425838         0.260268          2017.172810  10.642035            -2490.069592   -0.00003269   down        9.810e-09           P1 (1)
2000/2  -8.333239         0.261496          2026.691325  10.810793            1235.163198    -0.00001675   down        1.750e-06           P1 (1)
2000/3  -8.385841         0.264502          2049.990200  10.730345            -2023.548444   -0.00002629   down        2.160e-06           P1 (1)
2000/4  -8.419550         0.260770          2021.065970  10.559006            21539.197160   -0.00002659   down        2.360e-07                 
2000/5  -8.389170         0.264736          2051.805015  10.683963            2627.905793    -0.00002759   down        1.360e-06           P1 (1)
2000/6  -8.328316         0.265849          2060.433535  10.878492            -12396.512025  -0.00002638   down        7.490e-07                 
2000/7  -8.388434         0.262016          2030.726105  10.740681            -8104.597540   -0.00003727   down        6.500e-07           P1 (1)
2000/8  -8.323612         0.259157          2008.565650  10.855326            323.691307     -0.00002168   down        1.400e-06           P1 (1)
2400/1  -8.212903         0.313795          2432.029490  11.118736            -2685.187495   -0.00001959   down        1.310e-06           P1 (1)
2400/2  -8.198510         0.312588          2422.671230  11.232545            -19149.653210  -0.00003113   down        4.980e-06           P1 (1)
2400/3  -8.133898         0.312984          2425.741430  11.345011            -13404.088715  -0.00001902   down        6.890e-06           P1 (1)
2400/4  -8.185791         0.311382          2413.328395  11.252059            -16778.285060  -0.00002878   down        2.910e-06                 
2600/1  -8.078460         0.341112          2643.745280  11.474678            -11815.709420  -0.00001772   down        1.520e-05           P1 (1)
2600/2  -8.090469         0.339189          2628.841455  11.498064            -15970.868425  -0.00001994   down        1.170e-05           P1 (1)
2600/3  -8.118559         0.337634          2616.793090  11.377853            -11244.552340  -0.00002102   down        6.930e-06           P1 (1)
2600/4  -8.126974         0.343263          2660.416020  11.373622            -15765.207370  -0.00002309   down        5.830e-06           P1 (1)
2800/1  -8.069283         0.368515          2856.132120  11.526029            -16163.674760  -0.00002310   down        2.850e-06           P1 (1)
2800/2  -8.020743         0.361777          2803.907290  11.536080            -1920.279574   -0.00001298   down        1.180e-05           P1 (1)
2800/3  -8.009053         0.361321          2800.371640  11.586491            -8096.731905   -0.00001121   down        1.370e-05           P1 (1)
2800/4  -8.059676         0.366986          2844.276580  11.539630            -16365.990250  -0.00001740   down        1.050e-05           P1 (1)
3200/1  -7.889704         0.417169          3233.219910  11.884018            -6073.814618   -0.00000413   down        1.940e-05           P1 (1)
3200/2  -7.897118         0.417265          3233.959775  11.873216            -9427.527135   -0.00000521   down        3.420e-05           P1 (1)
3200/3  -7.893286         0.416834          3230.617365  11.999712            -21185.027595  -0.00001076   down        2.760e-05           P1 (1)
3200/4  -7.907156         0.413321          3203.394565  11.843079            -5960.008202   -0.00000915   down        1.440e-05           P1 (1)
3600/1  -7.766690         0.467978          3627.007300  12.215985            -10197.704590  0.00000057    up          3.360e-05           P1 (1)
3600/2  -7.769060         0.463385          3591.405940  12.205622            -9588.820159   -0.00000029   down        4.640e-05           P1 (1)
500/1   -8.726040         0.064841          502.545428   10.091462            207.860248     -0.00000008   down        2.460e-09           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/6c1e2716-f630-4c36-91dd-3600b4e5c12a/HfB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6c1e2716-f630-4c36-91dd-3600b4e5c12a/HfB2/Dir_lammps/summary.out
Collected 29 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 15
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        8 |        0 |        8
    2400 |        2 |        2 |        4
    2600 |        0 |        4 |        4
    2800 |        1 |        3 |        4
    3200 |        0 |        4 |        4
    3600 |        0 |        2 |        2
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2407.70 K
Uncertainty = 100.52 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/6c1e2716-f630-4c36-91dd-3600b4e5c12a/HfB2/Dir_lammps/cost_table.out
Collected 107 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 29
Total log files (incl. subruns)  = 107
Total wall time                 = 7:15:30
Total seconds                  = 26130
Total GPU hours                = 7.26
====================================
Submitted POSCAR 
Hf1 B2
1.0
   3.1326787700000001   -0.0000000000000000    0.0000000000000000
  -1.5663398900000001    2.7129798300000001   -0.0000000000000000
   0.0000000000000000    0.0000000000000000    3.4792139899999999
Hf B
1 2
direct
   0.0000000000000000    0.0000000000000000   -0.0000000000000000 Hf
   0.3333330000000000    0.6666670000000000    0.5000000000000000 B
   0.6666670000000000    0.3333330000000000    0.5000000000000000 B

Returned Output Files

No output files have been received yet.