← Back to all jobs

Job 25ad8631-3738-408c-9152-5f1ba6dbd78a

Job Information

Name
HfN
MLP
mace-mpa-0-medium
Space group
Fm-3m (225)
Materials Project
mp-aaaaaeeu
Status
Completed
Worker
dt-login01.delta.ncsa.illinois.edu-2824747
Created
20260803 13:28:49
Updated
20261015 15:09:14

Melting Temperature

uMLIP: 3276 +/- 131 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 = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
   5.5257063700000000        7.8145278899999990        6.3805384800000002     
   2.7628531999999999       -7.8145278899999990        7.9756700699999987     
   10.130461700000000       -2.6048426299999998       -4.7854008299999986     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.503    11.503    11.503    85.588    87.796    87.796
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
   3.8388062912847659E-002   1.3710014284069275E-002   7.4034145886335140E-002
   6.2044495085232479E-002  -6.0105618474934223E-002  -1.7450010336098668E-002
   4.7492919275678447E-002   6.1740795058381981E-002  -4.2743627348110595E-002
In SUPER-cell, number of atoms:   66   66 total:  132
POSCAR_STRCT atoms = 132
Accepted radius = 11 with 132 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps
['Hf', 'N']
elements: ['Hf', 'N']
counts: [66, 66]
solid atom IDs: 1:132
liquid atom IDs: 133:264
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 = -11637.521230
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 22570.470300
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 5166.704740
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -11637.521230
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = -3254.061726
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9987499999999999
==============================
Iteration 1
Current scale = 0.9987499999999999
Pressure = 26661.533800
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -40947.155800
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -9379.082170
New scale = 0.9987499999999999
==============================
Iteration 4
Current scale = 0.9987499999999999
Pressure = 26661.533800
Step reduced to 0.0025
New scale = 1.00125
==============================
Iteration 5
Current scale = 1.00125
Pressure = 8227.417840
New scale = 1.00375
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.00375
==============================
Iteration 1
Current scale = 1.00375
Pressure = 18296.373000
New scale = 1.01375
==============================
Iteration 2
Current scale = 1.01375
Pressure = -45480.059300
Step reduced to 0.005
New scale = 1.00875
==============================
Iteration 3
Current scale = 1.00875
Pressure = -14002.021330
New scale = 1.0037500000000001
==============================
Iteration 4
Current scale = 1.0037500000000001
Pressure = 18296.487200
Step reduced to 0.0025
New scale = 1.00625
==============================
Iteration 5
Current scale = 1.00625
Pressure = 2138.221992
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.00625
==============================
Iteration 1
Current scale = 1.00625
Pressure = 51367.479300
New scale = 1.01625
==============================
Iteration 2
Current scale = 1.01625
Pressure = -9596.564540
Step reduced to 0.005
New scale = 1.0112500000000002
==============================
Iteration 3
Current scale = 1.0112500000000002
Pressure = 21831.292800
Step reduced to 0.0025
New scale = 1.0137500000000002
==============================
Iteration 4
Current scale = 1.0137500000000002
Pressure = 5169.189430
New scale = 1.01625
==============================
Iteration 5
Current scale = 1.01625
Pressure = -9499.472320
Step reduced to 0.00125
New scale = 1.0150000000000001
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/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 = 6634.86 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6626.5239761251305
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: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 174408.286000
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 122935.718600
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = 73774.289800
New scale = 1.0450000000000002
==============================
Iteration 4
Current scale = 1.0450000000000002
Pressure = 43796.652400
New scale = 1.0550000000000002
==============================
Iteration 5
Current scale = 1.0550000000000002
Pressure = 11673.630470
New scale = 1.0650000000000002
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/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 = 9749.16 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9738.9150466431529
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: 1.0650000000000002
==============================
Iteration 1
Current scale = 1.0650000000000002
Pressure = 12132.586050
New scale = 1.0750000000000002
==============================
Iteration 2
Current scale = 1.0750000000000002
Pressure = -7716.405820
Step reduced to 0.005
New scale = 1.0700000000000003
==============================
Iteration 3
Current scale = 1.0700000000000003
Pressure = 257.225290
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/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 = 14268.13 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14291.732794053567
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: 1.0700000000000003
==============================
Iteration 1
Current scale = 1.0700000000000003
Pressure = -24081.123920
Step reduced to 0.005
New scale = 1.0650000000000004
==============================
Iteration 2
Current scale = 1.0650000000000004
Pressure = -3851.295255
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/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 = 14357.54 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14377.327968243164
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: 1.0650000000000002
==============================
Iteration 1
Current scale = 1.0650000000000002
Pressure = -11509.254602
Step reduced to 0.005
New scale = 1.0600000000000003
==============================
Iteration 2
Current scale = 1.0600000000000003
Pressure = -12859.657400
New scale = 1.0550000000000004
==============================
Iteration 3
Current scale = 1.0550000000000004
Pressure = 3123.767920
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = -9085.537240
Step reduced to 0.005
New scale = 1.0500000000000005
==============================
Iteration 2
Current scale = 1.0500000000000005
Pressure = 15714.629510
Step reduced to 0.0025
New scale = 1.0525000000000004
==============================
Iteration 3
Current scale = 1.0525000000000004
Pressure = -3806.058137
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0525000000000004
==============================
Iteration 1
Current scale = 1.0525000000000004
Pressure = 1396.522110
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: 1.0650000000000004
==============================
Iteration 1
Current scale = 1.0650000000000004
Pressure = -10145.269350
Step reduced to 0.005
New scale = 1.0600000000000005
==============================
Iteration 2
Current scale = 1.0600000000000005
Pressure = -4628.072790
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps
['Hf', 'N']
elements: ['Hf', 'N']
counts: [66, 66]
solid atom IDs: 1:132
liquid atom IDs: 133:264
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/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.out
Collected 10 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 3
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 |        3 |        1 |        4
    3200 |        0 |        1 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2827.48 K
Uncertainty = 13783.75 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2827.4771040000001 13757.398660154102
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 3 1 4
3200 0 1 1
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: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 50754.852220
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 7557.705817
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = -37213.865930
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 4
Current scale = 1.0300000000000002
Pressure = -15073.094800
New scale = 1.0250000000000004
==============================
Iteration 5
Current scale = 1.0250000000000004
Pressure = -62.538464
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0600000000000005
==============================
Iteration 1
Current scale = 1.0600000000000005
Pressure = -6970.647930
Step reduced to 0.005
New scale = 1.0550000000000006
==============================
Iteration 2
Current scale = 1.0550000000000006
Pressure = 14665.116450
Step reduced to 0.0025
New scale = 1.0575000000000006
==============================
Iteration 3
Current scale = 1.0575000000000006
Pressure = 20977.895900
New scale = 1.0600000000000005
==============================
Iteration 4
Current scale = 1.0600000000000005
Pressure = -3662.181650
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0600000000000005
==============================
Iteration 1
Current scale = 1.0600000000000005
Pressure = 8168.617380
New scale = 1.0700000000000005
==============================
Iteration 2
Current scale = 1.0700000000000005
Pressure = -17642.127819
Step reduced to 0.005
New scale = 1.0650000000000006
==============================
Iteration 3
Current scale = 1.0650000000000006
Pressure = -8319.931450
New scale = 1.0600000000000007
==============================
Iteration 4
Current scale = 1.0600000000000007
Pressure = 3776.161510
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0600000000000007
==============================
Iteration 1
Current scale = 1.0600000000000007
Pressure = 1270.258485
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 1
Adaptive temp step = 100
2400
Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 3
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 |        3 |        1 |        4
    3200 |        3 |        1 |        4
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3319.74 K
Uncertainty = 13005.75 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3319.7356410999996 13007.462990865461
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 3 1 4
3200 3 1 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 duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 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: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 21135.271780
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = -16298.448170
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 3
Current scale = 1.0300000000000005
Pressure = -4113.562890
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 9868.737911
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = -32666.033520
Step reduced to 0.005
New scale = 1.0350000000000006
==============================
Iteration 3
Current scale = 1.0350000000000006
Pressure = -2718.276890
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = 12224.271980
New scale = 1.0450000000000006
==============================
Iteration 2
Current scale = 1.0450000000000006
Pressure = -42165.244810
Step reduced to 0.005
New scale = 1.0400000000000007
==============================
Iteration 3
Current scale = 1.0400000000000007
Pressure = -16760.978330
New scale = 1.0350000000000008
==============================
Iteration 4
Current scale = 1.0350000000000008
Pressure = 23026.256500
Step reduced to 0.0025
New scale = 1.0375000000000008
==============================
Iteration 5
Current scale = 1.0375000000000008
Pressure = -4329.358155
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps
['Hf', 'N']
elements: ['Hf', 'N']
counts: [66, 66]
solid atom IDs: 1:132
liquid atom IDs: 133:264
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/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/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
    2000 |        1 |        0 |        1
    2400 |        3 |        0 |        3
    2800 |        3 |        1 |        4
    3200 |        3 |        1 |        4
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3308.67 K
Uncertainty = 12088.40 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3308.6684260132997 12053.319127391218
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 3 0 3
2800 3 1 4
3200 3 1 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 duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 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 1300 ...
Using scale from current temperature folder: 1.0375000000000008
==============================
Iteration 1
Current scale = 1.0375000000000008
Pressure = 2464.498030
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
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0700000000000003
==============================
Iteration 1
Current scale = 1.0700000000000003
Pressure = -4697.705170
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0700000000000003
==============================
Iteration 1
Current scale = 1.0700000000000003
Pressure = -521.094460
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0700000000000003
==============================
Iteration 1
Current scale = 1.0700000000000003
Pressure = -9910.500380
Step reduced to 0.005
New scale = 1.0650000000000004
==============================
Iteration 2
Current scale = 1.0650000000000004
Pressure = 21572.045220
Step reduced to 0.0025
New scale = 1.0675000000000003
==============================
Iteration 3
Current scale = 1.0675000000000003
Pressure = 16391.822858
New scale = 1.0700000000000003
==============================
Iteration 4
Current scale = 1.0700000000000003
Pressure = 10701.731120
New scale = 1.0725000000000002
==============================
Iteration 5
Current scale = 1.0725000000000002
Pressure = 13735.472190
New scale = 1.0750000000000002
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 6
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 |        4 |        0 |        4
    2800 |        3 |        1 |        4
    3200 |        3 |        1 |        4
    3600 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3173.36 K
Uncertainty = 9447.02 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3173.3615392417560 9473.5493554588938
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 3 1 4
3200 3 1 4
3600 0 4 4
 current fit
           1   3173.3615392417560        9473.5493554588938     
 possibilities:
 current fit
           1   3173.3615392417560        9453.9135485081715     
 possibilities:
   500.00000000000000                2           0           2
           1   3173.3615392417560        9424.1634056797775     
   1000.0000000000000                2           0           2
           1   3180.1487706568560        9221.7879159316508     
   1000.0000000000000                2           0           2
           1   3180.1487706568560        9227.9124122084231     
   1500.0000000000000                2           0           2
           1   3183.6710321333003        8966.8031001763993     
   1500.0000000000000                2           0           2
           1   3183.6710321333003        8956.3870269170438     
   2000.0000000000000                2           0           2
           1   3176.1460360686524        8763.5137512702495     
   2000.0000000000000                2           0           2
           1   3176.1460360686524        8748.1615399507191     
   2400.0000000000000                8           0           8
           1   3182.9261182974105        1118.7994560033394     
   2400.0000000000000                7           1           8
           1   3100.9462566848815        10796.010452077326     
   2800.0000000000000                6           2           8
           1   3129.7763591171038        9566.7070519388944     
   2800.0000000000000                7           1           8
           1   3214.6335824543680        1900.7913324941148     
   3200.0000000000000                6           2           8
           1   3272.4241529208903        9698.5440620404515     
   3200.0000000000000                3           5           8
           1   3065.8756492281204        188.96664561669860     
   3600.0000000000000                0           8           8
           1   3144.6969202990317        160.16095065678158     
   750.00000000000000                4           0           4
           1   3180.1487706568560        9024.5827128973760     
   1250.0000000000000                4           0           4
           1   3183.6710321333003        8127.6362567775213     
   1750.0000000000000                4           0           4
           1   3195.9097300481499        6952.4311864234833     
   2200.0000000000000                4           0           4
           1   3184.7672968225802        1450.0459021878103     
   2600.0000000000000                3           1           4
           1   3111.3251160591353        10254.768246435506     
   3000.0000000000000                3           1           4
           1   3187.3486304614398        9207.6978596439640     
   3400.0000000000000                1           3           4
           1   3269.3574066567985        373.82417330057336     
=== 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 duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 8 MD duplicate(s) at 3600.0000000000000 K
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
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 8
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1400 ...
Using scale from current temperature folder: 1.0750000000000002
==============================
Iteration 1
Current scale = 1.0750000000000002
Pressure = -17777.417570
Step reduced to 0.005
New scale = 1.0700000000000003
==============================
Iteration 2
Current scale = 1.0700000000000003
Pressure = -1492.025860
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1500 ...
Using scale from current temperature folder: 1.0700000000000003
==============================
Iteration 1
Current scale = 1.0700000000000003
Pressure = 3287.580540
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1600 ...
Using scale from current temperature folder: 1.0700000000000003
==============================
Iteration 1
Current scale = 1.0700000000000003
Pressure = -1095.677183
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1700 ...
Using scale from current temperature folder: 1.0700000000000003
==============================
Iteration 1
Current scale = 1.0700000000000003
Pressure = -2415.077530
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 16
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 |        4 |        0 |        4
    2800 |        3 |        1 |        4
    3200 |        3 |        1 |        4
    3600 |        2 |        6 |        8
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3283.77 K
Uncertainty = 10161.34 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3283.7701726874202 10210.931239884498
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 3 1 4
3200 3 1 4
3600 2 6 8
=== 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 duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 1 MD duplicate(s) at 4000.0000000000000 K
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
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.0700000000000003
==============================
Iteration 1
Current scale = 1.0700000000000003
Pressure = 18967.277000
New scale = 1.0800000000000003
==============================
Iteration 2
Current scale = 1.0800000000000003
Pressure = -5843.690950
Step reduced to 0.005
New scale = 1.0750000000000004
==============================
Iteration 3
Current scale = 1.0750000000000004
Pressure = 19073.791230
Step reduced to 0.0025
New scale = 1.0775000000000003
==============================
Iteration 4
Current scale = 1.0775000000000003
Pressure = 9983.964330
New scale = 1.0800000000000003
==============================
Iteration 5
Current scale = 1.0800000000000003
Pressure = 7529.223400
New scale = 1.0825000000000002
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps
['Hf', 'N']
elements: ['Hf', 'N']
counts: [66, 66]
solid atom IDs: 1:132
liquid atom IDs: 133:264
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/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 16
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 |        4 |        0 |        4
    2800 |        3 |        1 |        4
    3200 |        3 |        1 |        4
    3600 |        2 |        6 |        8
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3283.77 K
Uncertainty = 10173.47 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3283.7701726874202 10183.577352825365
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 3 1 4
3200 3 1 4
3600 2 6 8
=== 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 duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 1 MD duplicate(s) at 4000.0000000000000 K
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
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.0700000000000003
==============================
Iteration 1
Current scale = 1.0700000000000003
Pressure = 22445.946000
New scale = 1.0800000000000003
==============================
Iteration 2
Current scale = 1.0800000000000003
Pressure = -10080.434130
Step reduced to 0.005
New scale = 1.0750000000000004
==============================
Iteration 3
Current scale = 1.0750000000000004
Pressure = 9444.963460
Step reduced to 0.0025
New scale = 1.0775000000000003
==============================
Iteration 4
Current scale = 1.0775000000000003
Pressure = 2318.211000
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.out
Collected 25 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 9
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 |        4 |        0 |        4
    2800 |        3 |        1 |        4
    3200 |        3 |        1 |        4
    3600 |        2 |        6 |        8
    4000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3279.84 K
Uncertainty = 10410.41 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3279.8361992705600 10389.811833310725
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 3 1 4
3200 3 1 4
3600 2 6 8
4000 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 duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
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
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0775000000000003
==============================
Iteration 1
Current scale = 1.0775000000000003
Pressure = -3711.871370
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0775000000000003
==============================
Iteration 1
Current scale = 1.0775000000000003
Pressure = 6865.937500
New scale = 1.0875000000000004
==============================
Iteration 2
Current scale = 1.0875000000000004
Pressure = -16043.603390
Step reduced to 0.005
New scale = 1.0825000000000005
==============================
Iteration 3
Current scale = 1.0825000000000005
Pressure = -10491.668660
New scale = 1.0775000000000006
==============================
Iteration 4
Current scale = 1.0775000000000006
Pressure = 9733.885710
Step reduced to 0.0025
New scale = 1.0800000000000005
==============================
Iteration 5
Current scale = 1.0800000000000005
Pressure = -10121.506600
Step reduced to 0.00125
New scale = 1.0787500000000005
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0787500000000005
==============================
Iteration 1
Current scale = 1.0787500000000005
Pressure = 891.482860
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.out
Collected 28 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 12
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 |        4 |        0 |        4
    2800 |        3 |        1 |        4
    3200 |        3 |        1 |        4
    3600 |        2 |        6 |        8
    4000 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3282.25 K
Uncertainty = 216.42 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3281.8798225333603 215.55837534530198
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 3 1 4
3200 3 1 4
3600 2 6 8
4000 0 4 4
 current fit
           1   3281.8798225333603        215.55837534530198     
 possibilities:
 current fit
           1   3281.6731438616266        216.08299279737321     
 possibilities:
   500.00000000000000                2           0           2
           1   3281.2710619003451        215.97090935701775     
   1000.0000000000000                2           0           2
           1   3281.4556378723119        214.64156898884403     
   1000.0000000000000                2           0           2
           1   3283.2538153203641        215.93225726598436     
   1500.0000000000000                2           0           2
           1   3281.5492525161485        213.89552688678663     
   1500.0000000000000                2           0           2
           1   3280.1370155146742        213.53077382014271     
   2000.0000000000000                2           0           2
           1   3282.5032468428581        209.13619047913858     
   2000.0000000000000                2           0           2
           1   3281.7703834580320        207.93266670705191     
   2400.0000000000000                8           0           8
           1   3293.6734576959079        181.22963386737081     
   2400.0000000000000                7           1           8
           1   3277.2515907345760        387.77857538129115     
   2800.0000000000000                6           2           8
           1   3268.5424254029804        221.57819964743481     
   2800.0000000000000                7           1           8
           1   3328.4648906285120        167.27246684746675     
   3200.0000000000000                6           2           8
           1   3345.7748561451076        201.88856878155485     
   3200.0000000000000                4           4           8
           1   3179.7407415376629        188.25281105491621     
   3600.0000000000000                4          12          16
           1   3245.0406480531228        169.63046926643037     
   3600.0000000000000                6          10          16
           1   3389.4809170343578        252.13089917099919     
   4000.0000000000000                0           8           8
           1   3233.8176253183001        163.91999498738028     
   750.00000000000000                4           0           4
           1   3280.5822552210648        214.79247125383580     
   1250.0000000000000                4           0           4
           1   3280.9447088858219        211.84907840889431     
   1750.0000000000000                4           0           4
           1   3280.8244666641826        203.99366088011641     
   2200.0000000000000                4           0           4
           1   3286.9940202903235        189.98626877551240     
   2600.0000000000000                3           1           4
           1   3257.0102780903840        271.47331041330068     
   3000.0000000000000                3           1           4
           1   3300.9299922554078        199.53873009403097     
   3400.0000000000000                2           2           4
           1   3307.4237114191437        203.32783481878235     
   3800.0000000000000                0           4           4
           1   3220.6896896800999        160.96568398701046     
=== 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 duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 3800.0000000000000 K
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
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
3800, 3800, 4
Adaptive temp step = 100
3800
Start running job (temp, id) 3800 1000 ...
Using closest available scale or default: 1.0787500000000005
==============================
Iteration 1
Current scale = 1.0787500000000005
Pressure = 5916.544160
New scale = 1.0887500000000006
==============================
Iteration 2
Current scale = 1.0887500000000006
Pressure = -22312.226720
Step reduced to 0.005
New scale = 1.0837500000000007
==============================
Iteration 3
Current scale = 1.0837500000000007
Pressure = -10571.584590
New scale = 1.0787500000000008
==============================
Iteration 4
Current scale = 1.0787500000000008
Pressure = -6601.173580
New scale = 1.0737500000000009
==============================
Iteration 5
Current scale = 1.0737500000000009
Pressure = 3078.447780
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3800 1100 ...
Using scale from current temperature folder: 1.0737500000000009
==============================
Iteration 1
Current scale = 1.0737500000000009
Pressure = 6592.308471
New scale = 1.0837500000000009
==============================
Iteration 2
Current scale = 1.0837500000000009
Pressure = -9434.506420
Step reduced to 0.005
New scale = 1.078750000000001
==============================
Iteration 3
Current scale = 1.078750000000001
Pressure = -18034.406280
New scale = 1.073750000000001
==============================
Iteration 4
Current scale = 1.073750000000001
Pressure = 6617.208740
Step reduced to 0.0025
New scale = 1.076250000000001
==============================
Iteration 5
Current scale = 1.076250000000001
Pressure = -1889.641240
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3800 1200 ...
Using scale from current temperature folder: 1.076250000000001
==============================
Iteration 1
Current scale = 1.076250000000001
Pressure = -5051.194990
Step reduced to 0.005
New scale = 1.0712500000000011
==============================
Iteration 2
Current scale = 1.0712500000000011
Pressure = -9712.469850
New scale = 1.0662500000000013
==============================
Iteration 3
Current scale = 1.0662500000000013
Pressure = 4401.218260
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3800 1300 ...
Using scale from current temperature folder: 1.0662500000000013
==============================
Iteration 1
Current scale = 1.0662500000000013
Pressure = 14381.080000
New scale = 1.0762500000000013
==============================
Iteration 2
Current scale = 1.0762500000000013
Pressure = 2716.057120
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps
['Hf', 'N']
elements: ['Hf', 'N']
counts: [66, 66]
solid atom IDs: 1:132
liquid atom IDs: 133:264
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/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/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
    2000 |        1 |        0 |        1
    2400 |        4 |        0 |        4
    2800 |        3 |        1 |        4
    3200 |        3 |        1 |        4
    3600 |        2 |        6 |        8
    3800 |        0 |        3 |        3
    4000 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3230.45 K
Uncertainty = 166.76 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3229.0643175642622 167.19711009940710
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 3 1 4
3200 3 1 4
3600 2 6 8
3800 0 3 3
4000 0 4 4
=== 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 duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3800.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3800.0000000000000 K
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
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 4
Adaptive temp step = 100
3600
3800, 3800, 4
Adaptive temp step = 100
3800
Start running job (temp, id) 3800 1300 ...
Using scale from current temperature folder: 1.0762500000000013
==============================
Iteration 1
Current scale = 1.0762500000000013
Pressure = 962.408894
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
3800, 3800, 4
Adaptive temp step = 100
3800
Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.out
Collected 32 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 16
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 |        4 |        0 |        4
    2800 |        3 |        1 |        4
    3200 |        3 |        1 |        4
    3600 |        2 |        6 |        8
    3800 |        0 |        4 |        4
    4000 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3220.03 K
Uncertainty = 161.71 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3219.9101574166925 161.51272918485574
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 3 1 4
3200 3 1 4
3600 2 6 8
3800 0 4 4
4000 0 4 4
 current fit
           1   3219.9101574166925        161.51272918485574     
 possibilities:
 current fit
           1   3219.5510027315395        161.51388102744562     
 possibilities:
   500.00000000000000                2           0           2
           1   3220.2616592400241        161.14658475089834     
   1000.0000000000000                2           0           2
           1   3219.5040259345997        161.77852568868767     
   1000.0000000000000                2           0           2
           1   3221.5710050037987        161.23017460663951     
   1500.0000000000000                2           0           2
           1   3220.4189441047733        161.24431011191575     
   1500.0000000000000                2           0           2
           1   3221.3197240800637        160.59950003650454     
   2000.0000000000000                2           0           2
           1   3222.3202485599045        158.42491616271599     
   2000.0000000000000                2           0           2
           1   3221.3782713033556        159.50293059533891     
   2400.0000000000000                8           0           8
           1   3239.3611459647573        145.16638413749135     
   2400.0000000000000                7           1           8
           1   3122.2725194136774        195.26549988084861     
   2800.0000000000000                6           2           8
           1   3193.2271939102943        151.50064082588503     
   2800.0000000000000                7           1           8
           1   3275.0040136884068        130.66273163631604     
   3200.0000000000000                6           2           8
           1   3280.7756303689862        137.56199644688684     
   3200.0000000000000                4           4           8
           1   3143.2466201443635        150.64524204536406     
   3600.0000000000000                4          12          16
           1   3221.0661397203971        151.54733215244497     
   3600.0000000000000                6          10          16
           1   3310.4251204068350        167.86103065430410     
   3800.0000000000000                0           8           8
           1   3198.0847914100300        146.88251244622151     
   3800.0000000000000                1           7           8
           1   3231.9746011732782        164.35751286145549     
   4000.0000000000000                0           8           8
           1   3207.4251730309948        148.75536062117220     
   750.00000000000000                4           0           4
           1   3220.6132434788733        161.20150693109400     
   1250.0000000000000                4           0           4
           1   3219.9851582393785        160.88646745810328     
   1750.0000000000000                4           0           4
           1   3221.5810969018794        159.28414428916261     
   2200.0000000000000                4           0           4
           1   3230.0567895921131        151.01623384257510     
   2600.0000000000000                3           1           4
           1   3154.7430133362932        170.30837252095654     
   3000.0000000000000                3           1           4
           1   3234.7735344571292        140.12165902611741     
   3400.0000000000000                2           2           4
           1   3251.9244161108818        150.66805099408313     
   3700.0000000000000                0           4           4
           1   3189.0544904003018        146.58064912541516     
   3900.0000000000000                0           4           4
           1   3203.5558010495961        148.11738909908811     
=== 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 duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3800.0000000000000 K
next job: 8 MD duplicate(s) at 2800.0000000000000 K
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
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 4
Adaptive temp step = 100
3600
3800, 3800, 4
Adaptive temp step = 100
3800
2800, 2800, 8
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1400 ...
Using scale from current temperature folder: 1.0525000000000004
==============================
Iteration 1
Current scale = 1.0525000000000004
Pressure = 8310.296090
New scale = 1.0625000000000004
==============================
Iteration 2
Current scale = 1.0625000000000004
Pressure = -30880.821610
Step reduced to 0.005
New scale = 1.0575000000000006
==============================
Iteration 3
Current scale = 1.0575000000000006
Pressure = -19456.997115
New scale = 1.0525000000000007
==============================
Iteration 4
Current scale = 1.0525000000000007
Pressure = 4582.071590
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1500 ...
Using scale from current temperature folder: 1.0525000000000007
==============================
Iteration 1
Current scale = 1.0525000000000007
Pressure = 1074.751120
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1600 ...
Using scale from current temperature folder: 1.0525000000000007
==============================
Iteration 1
Current scale = 1.0525000000000007
Pressure = -2781.237818
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1700 ...
Using scale from current temperature folder: 1.0525000000000007
==============================
Iteration 1
Current scale = 1.0525000000000007
Pressure = 8854.865358
New scale = 1.0625000000000007
==============================
Iteration 2
Current scale = 1.0625000000000007
Pressure = -20279.150320
Step reduced to 0.005
New scale = 1.0575000000000008
==============================
Iteration 3
Current scale = 1.0575000000000008
Pressure = -11345.166950
New scale = 1.0525000000000009
==============================
Iteration 4
Current scale = 1.0525000000000009
Pressure = 6356.826960
Step reduced to 0.0025
New scale = 1.0550000000000008
==============================
Iteration 5
Current scale = 1.0550000000000008
Pressure = 272.327650
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.out
Collected 36 folders
Wrote phase_pred.csv
Label counts:
solid = 20
liquid = 16
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 |        4 |        0 |        4
    2800 |        7 |        1 |        8
    3200 |        3 |        1 |        4
    3600 |        2 |        6 |        8
    3800 |        0 |        4 |        4
    4000 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3275.31 K
Uncertainty = 130.03 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3275.7244313585152 130.02798043059866
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 7 1 8
3200 3 1 4
3600 2 6 8
3800 0 4 4
4000 0 4 4
 current fit
           1   3275.7244313585152        130.02798043059866     
 possibilities:
 current fit
           1   3274.9921491388973        130.42970247340710     
 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  -10.780915        0.128352          996.750768   12.010002            -897.650765    0.00000036    up          5.560e-09              
1500/1  -10.715018        0.191320          1485.742400  12.163190            708.656480     0.00000080    up          3.070e-10              
2000/1  -10.621625        0.257074          1996.374175  12.379059            2069.078270    -0.00000037   down        1.710e-08              
2400/1  -10.568949        0.309369          2402.479300  12.430654            20145.808250   -0.00000409   down        3.660e-08              
2400/2  -10.598693        0.308973          2399.404435  12.316038            26132.360900   -0.00001146   down        8.370e-09              
2400/3  -10.582758        0.311924          2422.324950  12.284825            38728.351750   -0.00000990   down        2.460e-08              
2400/4  -10.573256        0.302229          2347.038345  12.272638            43159.728550   -0.00001111   down        9.820e-08              
2800/1  -10.497947        0.367668          2855.221880  12.643569            12810.035634   -0.00004801   down        5.630e-07              
2800/2  -10.410979        0.368112          2858.665325  13.147618            1020.656700    -0.00002238   down        5.850e-06              
2800/3  -10.443060        0.367897          2856.998655  12.927053            -8035.969288   -0.00003219   down        2.700e-06              
2800/4  -10.476679        0.363013          2819.067800  12.802290            -6265.925035   -0.00003612   down        7.330e-07              
2800/5  -10.538217        0.364333          2829.320525  12.408532            37619.113750   -0.00003603   down        9.750e-08              
2800/6  -10.521438        0.363698          2824.391645  12.558358            18360.531535   -0.00004020   down        3.970e-07              
2800/7  -10.504510        0.368518          2861.817040  12.594008            21147.215526   -0.00003626   down        1.540e-07              
2800/8  -10.409758        0.363901          2825.966345  13.059198            -12386.826391  -0.00002869   down        5.050e-08              
3200/1  -10.292019        0.417996          3246.056750  13.595717            -76.331362     -0.00002955   down        5.330e-06              
3200/2  -10.388319        0.419576          3258.323230  13.165521            -15763.143749  -0.00003909   down        9.710e-08              
3200/3  -10.341091        0.419649          3258.891510  13.444160            -37929.392035  -0.00003657   down        5.160e-07              
3200/4  -10.351531        0.422147          3278.288750  13.377960            -30146.290425  -0.00003384   down        1.370e-06              
3600/1  -9.893308         0.456736          3546.897115  15.261017            26872.637465   0.00002044    up          1.250e-05              
3600/2  -9.917239         0.463071          3596.097780  15.279686            -2584.908691   0.00001314    up          1.760e-05              
3600/3  -9.998534         0.465699          3616.505265  14.905887            -8817.913310   0.00000098    up          7.700e-06              
3600/4  -9.929609         0.456639          3546.145410  15.112877            12748.250809   0.00001140    up          7.090e-06              
3600/5  -10.006120        0.465455          3614.608475  14.898128            -7023.409170   -0.00000080   down        6.580e-06              
3600/6  -10.043148        0.459734          3570.178420  14.667899            -7162.660568   -0.00000657   down        1.430e-06              
3600/7  -10.019461        0.466525          3622.916855  15.113039            -19186.603587  -0.00000512   down        1.090e-06              
3600/8  -10.026460        0.472266          3667.497500  14.832606            -10296.869112  -0.00000538   down        9.090e-06              
3800/1  -9.792978         0.484911          3765.699335  15.811250            29230.281330   0.00002599    up          3.370e-05              
3800/2  -9.802209         0.485091          3767.097765  15.810339            19080.915150   0.00002245    up          3.280e-05              
3800/3  -9.891339         0.482619          3747.896265  15.176009            21438.166276   0.00001790    up          1.770e-05              
3800/4  -9.820554         0.485553          3770.687915  15.757817            24224.241170   0.00002194    up          3.930e-05              
4000/1  -9.766190         0.517431          4018.244480  15.999158            24732.062220   0.00001721    up          4.980e-05              
4000/2  -9.755935         0.515286          4001.579880  16.160735            20066.767609   0.00001948    up          6.080e-05              
4000/3  -9.758071         0.515900          4006.350665  15.939599            22968.035065   0.00002026    up          3.690e-05              
4000/4  -9.742944         0.514573          3996.046365  16.216188            23269.091370   0.00001680    up          6.380e-05              
500/1   -10.841347        0.064452          500.516097   11.845402            -410.988776    -0.00000021   down        4.770e-09              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.out
Collected 36 folders
Wrote phase_pred.csv
Label counts:
solid = 20
liquid = 16
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 |        4 |        0 |        4
    2800 |        7 |        1 |        8
    3200 |        3 |        1 |        4
    3600 |        2 |        6 |        8
    3800 |        0 |        4 |        4
    4000 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3275.79 K
Uncertainty = 130.29 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/cost_table.out
Collected 142 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 36
Total log files (incl. subruns)  = 142
Total wall time                 = 116:05:51
Total seconds                  = 417951
Total GPU hours                = 116.10
====================================
Submitted POSCAR 
Hf1 N1
1.0
   2.7628531900000000    0.0000000000000000    1.5951346200000001
   0.9209510600000000    2.6048426299999998    1.5951346200000001
   0.0000000000000000    0.0000000000000000    3.1902682300000000
Hf N
1 1
direct
   0.0000000000000000   -0.0000000000000000    0.0000000000000000 Hf
   0.5000000000000000    0.5000000000000000    0.5000000000000000 N

Returned Output Files

No output files have been received yet.