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Job ace34419-19a0-4598-a00f-65558d229d6b

Job Information

Name
B2Mo
MLP
mace-mpa-0-medium
Space group
R-3m (166)
Materials Project
mp-aaaaadlr
Status
Completed
Worker
dt-login02.delta.ncsa.illinois.edu-1171809
Created
20260803 13:29:01
Updated
20261015 15:11:07

Melting Temperature

uMLIP: 1908 +/- 66 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:
  -1.2762069799999995       -7.7756017599999989        8.4363848300000015     
   4.6298733800000011       -7.7695308799999996       -7.1735564900000002     
   10.245069640000001        2.5878199999999998        4.6478998099999984     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.544    11.544    11.544    92.587    87.413    92.587
In UNIT-cell, number of atoms:    4    2 total:     6
Inverse Matrix is:
  -1.1441051897729195E-002   3.7796702858521686E-002   7.9101941691939182E-002
  -6.1946554216298487E-002  -6.0218972470255476E-002   1.9497143479953953E-002
   5.9708882876954993E-002  -4.9784634150701564E-002   2.9936101584463654E-002
In SUPER-cell, number of atoms:  112   56 total:  168
POSCAR_STRCT atoms = 168
Accepted radius = 11 with 168 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps
['B', 'Mo']
elements: ['B', 'Mo']
counts: [112, 56]
solid atom IDs: 1:168
liquid atom IDs: 169:336
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 = -10305.127070
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 32061.109400
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 10409.580980
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -10305.124470
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = -42.628899
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 = 39150.973700
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -38857.321100
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -328.341150
Converged!
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 = 76897.794600
New scale = 1.01375
==============================
Iteration 2
Current scale = 1.01375
Pressure = 6681.192408
New scale = 1.02375
==============================
Iteration 3
Current scale = 1.02375
Pressure = -52180.149100
Step reduced to 0.005
New scale = 1.01875
==============================
Iteration 4
Current scale = 1.01875
Pressure = -18106.945140
New scale = 1.0137500000000002
==============================
Iteration 5
Current scale = 1.0137500000000002
Pressure = 9685.478930
Step reduced to 0.0025
New scale = 1.01625
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.01625
==============================
Iteration 1
Current scale = 1.01625
Pressure = 27378.936800
New scale = 1.02625
==============================
Iteration 2
Current scale = 1.02625
Pressure = -21786.747831
Step reduced to 0.005
New scale = 1.0212500000000002
==============================
Iteration 3
Current scale = 1.0212500000000002
Pressure = 1350.414210
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 1
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1514.74 K
Uncertainty = 7257.65 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7272.7464499017797
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.0212500000000002
==============================
Iteration 1
Current scale = 1.0212500000000002
Pressure = -14771.137447
Step reduced to 0.005
New scale = 1.0162500000000003
==============================
Iteration 2
Current scale = 1.0162500000000003
Pressure = 11369.545880
Step reduced to 0.0025
New scale = 1.0187500000000003
==============================
Iteration 3
Current scale = 1.0187500000000003
Pressure = -2804.645880
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 1
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        1 |        0 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1771.86 K
Uncertainty = 6967.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1771.8571099999999 6965.9725506787599
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 K
1875, 1875, 1
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1000 ...
Using closest available scale or default: 1.0212500000000002
==============================
Iteration 1
Current scale = 1.0212500000000002
Pressure = -5448.188010
Step reduced to 0.005
New scale = 1.0162500000000003
==============================
Iteration 2
Current scale = 1.0162500000000003
Pressure = 19906.342430
Step reduced to 0.0025
New scale = 1.0187500000000003
==============================
Iteration 3
Current scale = 1.0187500000000003
Pressure = 6870.945330
New scale = 1.0212500000000002
==============================
Iteration 4
Current scale = 1.0212500000000002
Pressure = -5875.181193
Step reduced to 0.00125
New scale = 1.0200000000000002
==============================
Iteration 5
Current scale = 1.0200000000000002
Pressure = -3774.262400
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 1
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        1 |        0 |        1
    1875 |        1 |        0 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1919.14 K
Uncertainty = 6698.15 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1919.1443015000000 6699.6443737596537
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 4225.123920
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 9912.226290
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = -51510.308100
Step reduced to 0.005
New scale = 1.0250000000000004
==============================
Iteration 3
Current scale = 1.0250000000000004
Pressure = -26775.227600
New scale = 1.0200000000000005
==============================
Iteration 4
Current scale = 1.0200000000000005
/projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps
['B', 'Mo']
elements: ['B', 'Mo']
counts: [112, 56]
solid atom IDs: 1:168
liquid atom IDs: 169:336
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/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/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
    1750 |        1 |        0 |        1
    1875 |        1 |        1 |        2
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1886.25 K
Uncertainty = 6824.02 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1886.2485200000001 6807.7354181626524
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 1 1 2
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0187500000000003
==============================
Iteration 1
Current scale = 1.0187500000000003
Pressure = -1119.360935
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0187500000000003
==============================
Iteration 1
Current scale = 1.0187500000000003
Pressure = -1308.237530
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0187500000000003
==============================
Iteration 1
Current scale = 1.0187500000000003
Pressure = -3966.025868
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 3049.988717
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 4225.648119
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0212500000000002
==============================
Iteration 1
Current scale = 1.0212500000000002
Pressure = 1901.792810
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0212500000000002
==============================
Iteration 1
Current scale = 1.0212500000000002
Pressure = 5482.680362
New scale = 1.0312500000000002
==============================
Iteration 2
Current scale = 1.0312500000000002
Pressure = -45844.550000
Step reduced to 0.005
New scale = 1.0262500000000003
==============================
Iteration 3
Current scale = 1.0262500000000003
Pressure = -20826.998360
New scale = 1.0212500000000004
==============================
Iteration 4
Current scale = 1.0212500000000004
Pressure = 4704.011390
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps
['B', 'Mo']
elements: ['B', 'Mo']
counts: [112, 56]
solid atom IDs: 1:168
liquid atom IDs: 169:336
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/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 4
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        3 |        1 |        4
    1875 |        3 |        1 |        4
    2000 |        0 |        2 |        2
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1882.80 K
Uncertainty = 6539.19 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1882.7993900000001 6524.1015839063211
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 3 1 4
1875 3 1 4
2000 0 2 2
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 1 MD duplicate(s) at 1625.0000000000000 K
1625, 1625, 1
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1000 ...
Using closest available scale or default: 1.0187500000000003
==============================
Iteration 1
Current scale = 1.0187500000000003
Pressure = -7359.894240
Step reduced to 0.005
New scale = 1.0137500000000004
==============================
Iteration 2
Current scale = 1.0137500000000004
Pressure = 22846.291420
Step reduced to 0.0025
New scale = 1.0162500000000003
==============================
Iteration 3
Current scale = 1.0162500000000003
Pressure = 7462.664970
New scale = 1.0187500000000003
==============================
Iteration 4
Current scale = 1.0187500000000003
Pressure = -12548.896170
Step reduced to 0.00125
New scale = 1.0175000000000003
==============================
Iteration 5
Current scale = 1.0175000000000003
Pressure = -767.865930
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0212500000000004
==============================
Iteration 1
Current scale = 1.0212500000000004
Pressure = 6638.120570
New scale = 1.0312500000000004
==============================
Iteration 2
Current scale = 1.0312500000000004
Pressure = -51806.917400
Step reduced to 0.005
New scale = 1.0262500000000006
==============================
Iteration 3
Current scale = 1.0262500000000006
Pressure = -18232.886300
New scale = 1.0212500000000007
==============================
Iteration 4
Current scale = 1.0212500000000007
Pressure = 4547.183060
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0212500000000007
==============================
Iteration 1
Current scale = 1.0212500000000007
Pressure = 2867.314960
Converged!
Now running full trajectory...
Completed!
==============================
1625, 1625, 1
Adaptive temp step = 100
1625
Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 6
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1625 |        1 |        0 |        1
    1750 |        3 |        1 |        4
    1875 |        3 |        1 |        4
    2000 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1864.72 K
Uncertainty = 6230.35 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1864.7238361600002 6224.5016056384147
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 1 0 1
1750 3 1 4
1875 3 1 4
2000 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
1625, 1625, 4
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1100 ...
Using scale from current temperature folder: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = -1311.044718
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1200 ...
Using scale from current temperature folder: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = -7886.854281
Step reduced to 0.005
New scale = 1.0125000000000004
==============================
Iteration 2
Current scale = 1.0125000000000004
Pressure = 25090.014100
Step reduced to 0.0025
New scale = 1.0150000000000003
==============================
Iteration 3
Current scale = 1.0150000000000003
Pressure = 14151.311530
New scale = 1.0175000000000003
==============================
Iteration 4
Current scale = 1.0175000000000003
Pressure = 1189.044300
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1300 ...
Using scale from current temperature folder: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
/projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps
['B', 'Mo']
elements: ['B', 'Mo']
counts: [112, 56]
solid atom IDs: 1:168
liquid atom IDs: 169:336
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/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 6
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1625 |        3 |        0 |        3
    1750 |        3 |        1 |        4
    1875 |        3 |        1 |        4
    2000 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1869.54 K
Uncertainty = 4559.95 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1869.5394671995200 4547.8264570773708
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 3 0 3
1750 3 1 4
1875 3 1 4
2000 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
1625, 1625, 4
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1300 ...
Using scale from current temperature folder: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = -2094.926170
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 6
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1625 |        4 |        0 |        4
    1750 |        3 |        1 |        4
    1875 |        3 |        1 |        4
    2000 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1876.66 K
Uncertainty = 3970.78 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1876.6621430472751 3954.0241804073407
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 4 0 4
1750 3 1 4
1875 3 1 4
2000 0 4 4
 current fit
           1   1876.6621430472751        3954.0241804073407     
 possibilities:
 current fit
           1   1876.6621430472751        3990.4911808191678     
 possibilities:
   500.00000000000000                2           0           2
           1   1876.6621430472751        3862.0877915858596     
   1000.0000000000000                2           0           2
           1   1878.3889480587300        3481.5374309589738     
   1000.0000000000000                2           0           2
           1   1878.3889480587300        3502.0705588981809     
   1500.0000000000000                2           0           2
           1   1872.5681477736600        737.91601635807967     
   1500.0000000000000                2           0           2
           1   1872.5681477736600        733.52205680326654     
   1625.0000000000000                8           0           8
           1   1920.4401421928794        129.17664460334882     
   1625.0000000000000                7           1           8
           1   1859.9628909250591        4757.4279946993302     
   1750.0000000000000                6           2           8
           1   1864.5292223354877        4115.0901435830756     
   1750.0000000000000                7           1           8
           1   1940.9395735882088        156.06313733804237     
   1875.0000000000000                6           2           8
           1   1897.4564546799400        4234.4652228527066     
   1875.0000000000000                3           5           8
           1   1833.2179077724877        54.747532440984372     
   2000.0000000000000                0           8           8
           1   1860.1729920540113        47.873622344754352     
   750.00000000000000                4           0           4
           1   1872.0824224218750        821.67242990312150     
   1250.0000000000000                4           0           4
           1   1954.6963543408854        231.27522365285816     
   1562.5000000000000                4           0           4
           1   1921.3090841442570        138.86519962971380     
   1687.5000000000000                3           1           4
           1   1848.8037655999660        4507.6983425097296     
   1812.5000000000000                3           1           4
           1   1868.7543962091800        3881.6729475765010     
   1937.5000000000000                1           3           4
           1   1885.9078584839338        81.887067880597854     
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 2 MD duplicate(s) at 1500.0000000000000 K
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
1500, 1500, 2
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.01625
==============================
Iteration 1
Current scale = 1.01625
Pressure = -2757.111478
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/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 |        2 |        0 |        2
    1625 |        4 |        0 |        4
    1750 |        3 |        1 |        4
    1875 |        3 |        1 |        4
    2000 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1872.57 K
Uncertainty = 726.98 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1872.5681477736600 729.11282217771077
500 1 0 1
1000 1 0 1
1500 2 0 2
1625 4 0 4
1750 3 1 4
1875 3 1 4
2000 0 4 4
 current fit
           1   1872.5681477736600        729.11282217771077     
 possibilities:
 current fit
           1   1872.5681477736600        732.58897119000733     
 possibilities:
   500.00000000000000                2           0           2
           1   1872.0512944068000        692.26340301873074     
   1000.0000000000000                2           0           2
           1   2038.4462524598205        449.40795342198777     
   1000.0000000000000                2           0           2
           1   2041.2531237737194        452.11565683066902     
   1500.0000000000000                4           0           4
           1   1941.6314008729389        195.62336397757915     
   1500.0000000000000                4           0           4
           1   1941.3621546236277        194.86063489285422     
   1625.0000000000000                8           0           8
           1   1913.1609368353545        111.69287101187051     
   1625.0000000000000                7           1           8
           1   1856.8347538219100        4608.2936758702808     
   1750.0000000000000                6           2           8
           1   1858.0439501404280        3595.2246636855434     
   1750.0000000000000                7           1           8
           1   1930.6855192184998        127.66895189715875     
   1875.0000000000000                6           2           8
           1   1893.7203986497441        3870.1524658978074     
   1875.0000000000000                3           5           8
           1   1833.5375263766343        51.359398106305648     
   2000.0000000000000                0           8           8
           1   1860.6935753511432        46.880628702713999     
   750.00000000000000                4           0           4
           1   2015.3120367908220        388.77357644275901     
   1250.0000000000000                4           0           4
           1   1935.4667819963677        178.92305599766445     
   1562.5000000000000                4           0           4
           1   1914.0587219168863        118.74678096591130     
   1687.5000000000000                3           1           4
           1   1848.6067625277119        4236.4025134029825     
   1812.5000000000000                3           1           4
           1   1872.9047897364499        734.95675613301944     
   1937.5000000000000                1           3           4
           1   1882.6793711021267        70.709380069911049     
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 2 MD duplicate(s) at 1000.0000000000000 K
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
1000, 1000, 2
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.00375
==============================
Iteration 1
Current scale = 1.00375
Pressure = 6273.930900
New scale = 1.01375
==============================
Iteration 2
Current scale = 1.01375
Pressure = -68407.522100
Step reduced to 0.005
New scale = 1.00875
==============================
Iteration 3
Current scale = 1.00875
Pressure = -29183.536200
New scale = 1.0037500000000001
==============================
Iteration 4
Current scale = 1.0037500000000001
Pressure = 5405.635250
Step reduced to 0.0025
New scale = 1.00625
==============================
Iteration 5
Current scale = 1.00625
Pressure = -13631.925110
Step reduced to 0.00125
New scale = 1.0050000000000001
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 6
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        2 |        0 |        2
    1500 |        2 |        0 |        2
    1625 |        4 |        0 |        4
    1750 |        3 |        1 |        4
    1875 |        3 |        1 |        4
    2000 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2038.95 K
Uncertainty = 448.69 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2038.5438677451882 450.02086148216961
500 1 0 1
1000 2 0 2
1500 2 0 2
1625 4 0 4
1750 3 1 4
1875 3 1 4
2000 0 4 4
 current fit
           1   2038.5438677451882        450.02086148216961     
 possibilities:
 current fit
           1   2039.1851404675820        449.99720374117692     
 possibilities:
   500.00000000000000                2           0           2
           1   2036.1441572668286        441.97739070173213     
   1000.0000000000000                4           0           4
           1   1976.6042237227889        289.01223410228698     
   1000.0000000000000                4           0           4
           1   1977.7833831882006        290.01889024856638     
   1500.0000000000000                4           0           4
           1   1936.1981650508455        180.88411715595529     
   1500.0000000000000                4           0           4
           1   1937.5786042088400        183.12247093770279     
   1625.0000000000000                8           0           8
           1   1912.4897886928395        110.12762268042066     
   1625.0000000000000                7           1           8
           1   1848.8180767754900        4432.5420351391513     
   1750.0000000000000                6           2           8
           1   1859.6811244784842        951.98560845165400     
   1750.0000000000000                7           1           8
           1   1928.7543797391368        123.72727899114692     
   1875.0000000000000                6           2           8
           1   1893.7203986497441        3587.7700622092675     
   1875.0000000000000                3           5           8
           1   1833.5866508145598        51.056231105898341     
   2000.0000000000000                0           8           8
           1   1860.8233589503589        46.927263438400111     
   750.00000000000000                4           0           4
           1   1989.3215461548173        321.66791112340752     
   1250.0000000000000                4           0           4
           1   1932.0058796177818        169.71839342280720     
   1562.5000000000000                4           0           4
           1   1913.8818357322473        117.69683764717327     
   1687.5000000000000                3           1           4
           1   1848.6067625277119        3987.4701541206559     
   1812.5000000000000                3           1           4
           1   2060.9018502913336        465.79857458101941     
   1937.5000000000000                1           3           4
           1   1882.6402377736504        69.857330052323732     
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
1500, 1500, 4
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.01625
==============================
Iteration 1
Current scale = 1.01625
Pressure = 1068.293452
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 1.01625
==============================
Iteration 1
Current scale = 1.01625
Pressure = -1875.407701
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 17
liquid = 6
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        2 |        0 |        2
    1500 |        4 |        0 |        4
    1625 |        4 |        0 |        4
    1750 |        3 |        1 |        4
    1875 |        3 |        1 |        4
    2000 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1936.61 K
Uncertainty = 183.02 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1936.0354436727193 181.53449019122607
500 1 0 1
1000 2 0 2
1500 4 0 4
1625 4 0 4
1750 3 1 4
1875 3 1 4
2000 0 4 4
 current fit
           1   1936.0354436727193        181.53449019122607     
 possibilities:
 current fit
           1   1935.8723582308048        181.20174870812190     
 possibilities:
   500.00000000000000                2           0           2
           1   1935.9999976893955        180.25003233291281     
   1000.0000000000000                4           0           4
           1   1929.6905311451192        163.56455234348863     
   1000.0000000000000                4           0           4
           1   1929.0661076193917        162.10768221776507     
   1500.0000000000000                8           0           8
           1   1908.3242955479061        104.93875721182354     
   1500.0000000000000                8           0           8
           1   1908.0736849402635        104.06717828867794     
   1625.0000000000000                8           0           8
           1   1906.9686140814538        94.581452344239395     
   1625.0000000000000                7           1           8
           1   1854.9602890558149        3948.5151090711115     
   1750.0000000000000                6           2           8
           1   1962.2706729402482        250.83832396375388     
   1750.0000000000000                7           1           8
           1   1919.4299205627208        100.56140320763528     
   1875.0000000000000                6           2           8
           1   2037.7437032526875        366.12983398304624     
   1875.0000000000000                3           5           8
           1   1834.1904198013403        47.327293655080503     
   2000.0000000000000                0           8           8
           1   1861.4393358496109        45.507378552310996     
   750.00000000000000                4           0           4
           1   1932.6427360557946        170.55419629329779     
   1250.0000000000000                4           0           4
           1   1915.8985210151882        126.94475585117807     
   1562.5000000000000                4           0           4
           1   1906.8110753850117        99.135303318556026     
   1687.5000000000000                3           1           4
           1   1856.0841026242001        826.31526221583317     
   1812.5000000000000                3           1           4
           1   1948.2889555704462        188.30669746344728     
   1937.5000000000000                1           3           4
           1   1880.3725935354969        61.243689145635969     
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 8 MD duplicate(s) at 2000.0000000000000 K
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 8
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1400 ...
Using scale from current temperature folder: 1.0212500000000007
==============================
Iteration 1
Current scale = 1.0212500000000007
Pressure = -490.438595
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1500 ...
Using scale from current temperature folder: 1.0212500000000007
==============================
Iteration 1
Current scale = 1.0212500000000007
/projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps
['B', 'Mo']
elements: ['B', 'Mo']
counts: [112, 56]
solid atom IDs: 1:168
liquid atom IDs: 169:336
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/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 18
liquid = 6
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        2 |        0 |        2
    1500 |        4 |        0 |        4
    1625 |        4 |        0 |        4
    1750 |        3 |        1 |        4
    1875 |        3 |        1 |        4
    2000 |        1 |        4 |        5
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1910.27 K
Uncertainty = 3991.81 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1910.2663386248250 4003.1419306454495
500 1 0 1
1000 2 0 2
1500 4 0 4
1625 4 0 4
1750 3 1 4
1875 3 1 4
2000 1 4 5
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 1 MD duplicate(s) at 2200.0000000000000 K
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 1
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1000 ...
Using closest available scale or default: 1.0212500000000007
==============================
Iteration 1
Current scale = 1.0212500000000007
Pressure = 15862.734800
New scale = 1.0312500000000007
==============================
Iteration 2
Current scale = 1.0312500000000007
Pressure = -42189.556000
Step reduced to 0.005
New scale = 1.0262500000000008
==============================
Iteration 3
Current scale = 1.0262500000000008
Pressure = -9695.521170
New scale = 1.0212500000000009
==============================
Iteration 4
Current scale = 1.0212500000000009
Pressure = 16762.688040
Step reduced to 0.0025
New scale = 1.0237500000000008
==============================
Iteration 5
Current scale = 1.0237500000000008
Pressure = 2826.088270
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps/summary.out
Collected 25 folders
Wrote phase_pred.csv
Label counts:
solid = 18
liquid = 7
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        2 |        0 |        2
    1500 |        4 |        0 |        4
    1625 |        4 |        0 |        4
    1750 |        3 |        1 |        4
    1875 |        3 |        1 |        4
    2000 |        1 |        4 |        5
    2200 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1999.01 K
Uncertainty = 260.60 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1999.7480267606729 263.89602066526618
500 1 0 1
1000 2 0 2
1500 4 0 4
1625 4 0 4
1750 3 1 4
1875 3 1 4
2000 1 4 5
2200 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1100 ...
Using scale from current temperature folder: 1.0237500000000008
==============================
Iteration 1
Current scale = 1.0237500000000008
Pressure = 5413.571710
New scale = 1.0337500000000008
==============================
Iteration 2
Current scale = 1.0337500000000008
Pressure = -45152.629000
Step reduced to 0.005
New scale = 1.028750000000001
==============================
Iteration 3
Current scale = 1.028750000000001
Pressure = -21353.549010
New scale = 1.023750000000001
==============================
Iteration 4
Current scale = 1.023750000000001
Pressure = 5387.483810
Step reduced to 0.0025
New scale = 1.026250000000001
==============================
Iteration 5
Current scale = 1.026250000000001
Pressure = -22546.809810
Step reduced to 0.00125
New scale = 1.025000000000001
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.025000000000001
==============================
Iteration 1
Current scale = 1.025000000000001
Pressure = 1765.668200
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.025000000000001
==============================
Iteration 1
Current scale = 1.025000000000001
Pressure = -3070.369190
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps/summary.out
Collected 28 folders
Wrote phase_pred.csv
Label counts:
solid = 18
liquid = 10
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        2 |        0 |        2
    1500 |        4 |        0 |        4
    1625 |        4 |        0 |        4
    1750 |        3 |        1 |        4
    1875 |        3 |        1 |        4
    2000 |        1 |        4 |        5
    2200 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1907.30 K
Uncertainty = 65.12 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1907.6234408245941 65.648422591740314
500 1 0 1
1000 2 0 2
1500 4 0 4
1625 4 0 4
1750 3 1 4
1875 3 1 4
2000 1 4 5
2200 0 4 4
 current fit
           1   1907.6234408245941        65.648422591740314     
 possibilities:
 current fit
           1   1907.5827256985935        65.793009467221481     
 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  -8.344886         0.130944          1016.049541  9.507870             -5521.311975  -0.00000005   down        5.900e-08              
1000/2  -8.322854         0.128868          999.941959   9.523729             -6978.850345  0.00000028    up          1.470e-09              
1500/1  -8.133222         0.195817          1519.427695  9.718570             5248.029605   -0.00000444   down        4.970e-08              
1500/2  -8.121862         0.195633          1518.001255  9.728510             4466.914709   -0.00000507   down        4.040e-07              
1500/3  -8.118852         0.197254          1530.574800  9.756381             -4500.646442  -0.00000459   down        2.430e-07              
1500/4  -8.105623         0.193498          1501.432825  9.724884             7767.342405   -0.00000516   down        1.220e-07              
1625/1  -8.096319         0.207983          1613.827235  9.749142             10374.880865  -0.00000391   down        7.720e-07              
1625/2  -8.115936         0.205116          1591.583540  9.734867             9458.684849   -0.00000613   down        1.220e-06              
1625/3  -8.103485         0.209616          1626.504105  9.763929             4270.040478   -0.00000319   down        6.530e-07              
1625/4  -8.052404         0.210877          1636.288475  9.811275             5058.124571   -0.00000251   down        1.420e-07              
1750/1  -8.075657         0.230946          1792.010355  9.777163             6887.783107   -0.00000760   down        2.180e-06              
1750/2  -8.074160         0.222502          1726.486610  9.777134             7597.935134   -0.00000315   down        1.700e-06              
1750/3  -8.063250         0.226018          1753.767535  9.820449             -4320.502535  -0.00000506   down        2.810e-06              
1750/4  -8.047956         0.220923          1714.235385  9.820797             6953.616186   -0.00000639   down        5.100e-06              
1875/1  -8.028049         0.242534          1881.926715  9.856695             7089.367746   -0.00000683   down        2.900e-06              
1875/2  -8.022331         0.242442          1881.211535  9.847680             11779.456550  -0.00000293   down        3.260e-06              
1875/3  -8.025815         0.244977          1900.882200  9.864977             9452.032920   -0.00000673   down        2.640e-06              
1875/4  -8.019420         0.242591          1882.365475  9.831336             21172.406100  -0.00000611   down        1.700e-06              
2000/1  -7.993396         0.263042          2041.059720  9.941160             7716.656162   -0.00000551   down        3.870e-06              
2000/2  -7.962147         0.256281          1988.596685  9.952021             6551.672125   -0.00000343   down        4.100e-06              
2000/3  -7.984650         0.260103          2018.248935  9.962982             1654.904649   -0.00000638   down        3.850e-06              
2000/4  -7.989733         0.258003          2001.956660  9.932258             5493.799487   -0.00000584   down        3.580e-06              
2000/5  -8.013800         0.259484          2013.446955  9.938504             1522.917125   -0.00001095   down        1.510e-06              
2200/1  -7.933817         0.282498          2192.020705  10.041153            2558.523553   -0.00000088   down        4.530e-06              
2200/2  -7.942037         0.285468          2215.066820  9.993245             13108.389955  0.00000039    up          7.550e-06              
2200/3  -7.895085         0.286372          2222.082495  10.083417            186.607609    0.00000220    up          1.220e-05              
2200/4  -7.896300         0.281514          2184.386290  10.098278            -73.311080    -0.00000269   down        6.700e-06              
500/1   -8.427348         0.063905          495.866562   9.373755             721.910738    0.00000016    up          5.550e-09              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps/summary.out
Collected 28 folders
Wrote phase_pred.csv
Label counts:
solid = 18
liquid = 10
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        2 |        0 |        2
    1500 |        4 |        0 |        4
    1625 |        4 |        0 |        4
    1750 |        3 |        1 |        4
    1875 |        3 |        1 |        4
    2000 |        1 |        4 |        5
    2200 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1907.77 K
Uncertainty = 65.80 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps/cost_table.out
Collected 96 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 28
Total log files (incl. subruns)  = 96
Total wall time                 = 121:17:24
Total seconds                  = 436644
Total GPU hours                = 121.29
====================================
Submitted POSCAR 
B4 Mo2
1.0
   2.9428402000000000   -0.0030354400000000    6.5421423200000000
   1.4012490700000000    2.5878199999999998    6.5421423200000000
  -0.0050999900000000   -0.0030354400000000    7.1735564900000002
B Mo
4 2
direct
   0.8183309700000000    0.8183309700000000    0.8183309700000000 B
   0.1816690300000000    0.1816690300000000    0.1816690300000000 B
   0.3321028500000000    0.3321028500000000    0.3321028500000000 B
   0.6678971500000001    0.6678971500000001    0.6678971500000001 B
   0.9243471400000000    0.9243471400000000    0.9243471400000000 Mo
   0.0756528600000000    0.0756528600000000    0.0756528600000000 Mo

Returned Output Files

No output files have been received yet.