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Job 56b39b60-839f-4b3f-8241-44cbb761f732

Job Information

Name
TiB2
MLP
mace-mpa-0-medium
Space group
P6/mmm (191)
Materials Project
mp-aaaaabsb
Status
Completed
Worker
dt-login01.delta.ncsa.illinois.edu-2824747
Created
20260803 13:28:56
Updated
20261015 15:09:44

Melting Temperature

uMLIP: 2570 +/- 86 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:
  -9.0777808800000006        0.0000000000000000        6.4575354200000001     
   4.5388904400000003       -7.8615912899999998        6.4575354200000001     
   4.5388904400000003        7.8615912899999998        6.4575354200000001     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.140    11.140    11.140    89.771    89.771    89.771
In UNIT-cell, number of atoms:    1    2 total:     3
Inverse Matrix is:
  -7.3439387387665894E-002   3.6719693693832947E-002   3.6719693693832947E-002
   0.0000000000000000       -6.3600355393189117E-002   6.3600355393189117E-002
   5.1619280678035111E-002   5.1619280678035111E-002   5.1619280678035111E-002
In SUPER-cell, number of atoms:   54  108 total:  162
POSCAR_STRCT atoms = 162
Accepted radius = 11 with 162 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/Dir_lammps
['Ti', 'B']
elements: ['Ti', 'B']
counts: [54, 108]
solid atom IDs: 1:162
liquid atom IDs: 163:324
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 = -2043.314491
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 23591.405100
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -48607.625200
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -13558.025930
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 23591.405100
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 5034.195820
New scale = 1.0050000000000001
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 15883.706900
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -53944.598700
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = -20148.523000
New scale = 1.0050000000000003
==============================
Iteration 4
Current scale = 1.0050000000000003
Pressure = 15883.706800
Step reduced to 0.0025
New scale = 1.0075000000000003
==============================
Iteration 5
Current scale = 1.0075000000000003
Pressure = -1809.795840
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 144905.236000
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = 79456.231400
New scale = 1.0275000000000003
==============================
Iteration 3
Current scale = 1.0275000000000003
Pressure = 25971.854220
New scale = 1.0375000000000003
==============================
Iteration 4
Current scale = 1.0375000000000003
Pressure = -22204.695000
Step reduced to 0.005
New scale = 1.0325000000000004
==============================
Iteration 5
Current scale = 1.0325000000000004
Pressure = -4955.450973
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/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 = 6610.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6618.1913750849244
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: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 57427.709800
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = 12000.877440
New scale = 1.0525000000000004
==============================
Iteration 3
Current scale = 1.0525000000000004
Pressure = -25714.159220
Step reduced to 0.005
New scale = 1.0475000000000005
==============================
Iteration 4
Current scale = 1.0475000000000005
Pressure = -9072.257030
New scale = 1.0425000000000006
==============================
Iteration 5
Current scale = 1.0425000000000006
Pressure = 2480.000224
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/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
    2000 |        1 |        0 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2050.41 K
Uncertainty = 10789.22 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10824.728381590936
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
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: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 25378.968629
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = -16268.899100
Step reduced to 0.005
New scale = 1.0375000000000005
==============================
Iteration 3
Current scale = 1.0375000000000005
Pressure = 8198.418580
Step reduced to 0.0025
New scale = 1.0400000000000005
==============================
Iteration 4
Current scale = 1.0400000000000005
Pressure = -2830.379869
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/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
    2400 |        1 |        0 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2452.14 K
Uncertainty = 10428.71 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10425.349925706174
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 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
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = -3843.500330
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = 4790.765710
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/Dir_lammps
['Ti', 'B']
elements: ['Ti', 'B']
counts: [54, 108]
solid atom IDs: 1:162
liquid atom IDs: 163:324
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/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
    2400 |        2 |        0 |        2
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2451.39 K
Uncertainty = 10223.91 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2451.3863776999997 10208.955484605154
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 2 0 2
2800 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
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = -5897.067620
Step reduced to 0.005
New scale = 1.0350000000000006
==============================
Iteration 2
Current scale = 1.0350000000000006
Pressure = 22289.287000
Step reduced to 0.0025
New scale = 1.0375000000000005
==============================
Iteration 3
Current scale = 1.0375000000000005
Pressure = 5377.054638
New scale = 1.0400000000000005
==============================
Iteration 4
Current scale = 1.0400000000000005
Pressure = -1768.676457
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = 899.828985
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = 15863.209490
New scale = 1.0525000000000007
==============================
Iteration 2
Current scale = 1.0525000000000007
Pressure = -22967.506850
Step reduced to 0.005
New scale = 1.0475000000000008
==============================
Iteration 3
Current scale = 1.0475000000000008
Pressure = -6800.033846
New scale = 1.0425000000000009
==============================
Iteration 4
Current scale = 1.0425000000000009
Pressure = 12248.054730
Step reduced to 0.0025
New scale = 1.0450000000000008
==============================
Iteration 5
Current scale = 1.0450000000000008
Pressure = 2063.546230
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0450000000000008
==============================
Iteration 1
Current scale = 1.0450000000000008
Pressure = 414.776848
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0450000000000008
==============================
Iteration 1
Current scale = 1.0450000000000008
Pressure = 15851.009700
New scale = 1.0550000000000008
==============================
Iteration 2
Current scale = 1.0550000000000008
Pressure = -34722.403480
Step reduced to 0.005
New scale = 1.050000000000001
==============================
Iteration 3
Current scale = 1.050000000000001
Pressure = -14037.223900
New scale = 1.045000000000001
==============================
Iteration 4
Current scale = 1.045000000000001
Pressure = 6487.535230
Step reduced to 0.0025
New scale = 1.047500000000001
==============================
Iteration 5
Current scale = 1.047500000000001
Pressure = 4012.992710
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/Dir_lammps
['Ti', 'B']
elements: ['Ti', 'B']
counts: [54, 108]
solid atom IDs: 1:162
liquid atom IDs: 163:324
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/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/Dir_lammps/summary.out
Collected 11 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 4
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 |        1 |        4
    2800 |        0 |        3 |        3
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2414.70 K
Uncertainty = 10091.59 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2414.6968125322001 10119.173056967911
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 3 1 4
2800 0 3 3
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 2158.520810
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = -1411.205480
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = -1333.199440
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.047500000000001
==============================
Iteration 1
Current scale = 1.047500000000001
Pressure = -12966.587237
Step reduced to 0.005
New scale = 1.042500000000001
==============================
Iteration 2
Current scale = 1.042500000000001
Pressure = 10394.454370
Step reduced to 0.0025
New scale = 1.045000000000001
==============================
Iteration 3
Current scale = 1.045000000000001
Pressure = 12908.861800
New scale = 1.047500000000001
==============================
Iteration 4
Current scale = 1.047500000000001
Pressure = 3313.886228
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
Wrote /projects/bhin/hqj/sluschi_auto/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        3 |        1 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2501.28 K
Uncertainty = 177.80 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2502.3607783596171 178.59620485444054
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 1 4
2800 0 4 4
 current fit
           1   2502.3607783596171        178.59620485444054     
 possibilities:
 current fit
           0   2502.3607783596171        178.59620485444054     
 possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 8 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2600, 2600, 4
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1000 ...
Using closest available scale or default: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = 10988.152450
New scale = 1.0500000000000005
==============================
Iteration 2
Current scale = 1.0500000000000005
Pressure = -23567.117840
Step reduced to 0.005
New scale = 1.0450000000000006
==============================
Iteration 3
Current scale = 1.0450000000000006
Pressure = -16291.295690
New scale = 1.0400000000000007
==============================
Iteration 4
Current scale = 1.0400000000000007
Pressure = 18723.125230
Step reduced to 0.0025
New scale = 1.0425000000000006
==============================
Iteration 5
Current scale = 1.0425000000000006
Pressure = 464.562631
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = 2278.633040
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/Dir_lammps
['Ti', 'B']
elements: ['Ti', 'B']
counts: [54, 108]
solid atom IDs: 1:162
liquid atom IDs: 163:324
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/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        3 |        1 |        4
    2600 |        1 |        0 |        1
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2553.07 K
Uncertainty = 6193.68 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2553.0743870284077 6227.1350572504853
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 1 4
2600 1 0 1
2800 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = -2478.607610
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1200 ...
Using scale from current temperature folder: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = 2013.901000
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = 2795.244378
Converged!
Now running full trajectory...
Completed!
==============================
2600, 2600, 4
Adaptive temp step = 100
2600
2800, 2800, 4
Adaptive temp step = 100
2800
2600, 2600, 4
Adaptive temp step = 100
2600
2800, 2800, 4
Adaptive temp step = 100
2800
Wrote /projects/bhin/hqj/sluschi_auto/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        3 |        1 |        4
    2600 |        4 |        0 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2651.42 K
Uncertainty = 7120.71 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2651.4207840409854 7124.0041493321842
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 1 4
2600 4 0 4
2800 0 4 4
 current fit
           1   2651.4207840409854        7124.0041493321842     
 possibilities:
 current fit
           0   2651.4207840409854        7124.0041493321842     
 possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 8 MD duplicate(s) at 2600.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
2600, 2600, 4
Adaptive temp step = 100
2600
2800, 2800, 4
Adaptive temp step = 100
2800
2600, 2600, 8
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1400 ...
Using scale from current temperature folder: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = 6297.333850
New scale = 1.0525000000000007
==============================
Iteration 2
Current scale = 1.0525000000000007
Pressure = -29582.494980
Step reduced to 0.005
New scale = 1.0475000000000008
==============================
Iteration 3
Current scale = 1.0475000000000008
Pressure = -9178.857395
New scale = 1.0425000000000009
==============================
Iteration 4
Current scale = 1.0425000000000009
Pressure = 6069.889020
Step reduced to 0.0025
New scale = 1.0450000000000008
==============================
Iteration 5
Current scale = 1.0450000000000008
Pressure = 494.419293
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1500 ...
Using scale from current temperature folder: 1.0450000000000008
==============================
Iteration 1
Current scale = 1.0450000000000008
Pressure = 2221.965570
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1600 ...
Using scale from current temperature folder: 1.0450000000000008
==============================
Iteration 1
Current scale = 1.0450000000000008
Pressure = -10623.813780
Step reduced to 0.005
New scale = 1.040000000000001
==============================
Iteration 2
Current scale = 1.040000000000001
Pressure = 11700.888858
Step reduced to 0.0025
New scale = 1.0425000000000009
==============================
Iteration 3
Current scale = 1.0425000000000009
Pressure = 6849.599830
New scale = 1.0450000000000008
==============================
Iteration 4
Current scale = 1.0450000000000008
Pressure = -14199.169885
Step reduced to 0.00125
New scale = 1.0437500000000008
==============================
Iteration 5
Current scale = 1.0437500000000008
Pressure = -869.871460
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/Dir_lammps
['Ti', 'B']
elements: ['Ti', 'B']
counts: [54, 108]
solid atom IDs: 1:162
liquid atom IDs: 163:324
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/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 7
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        3 |        1 |        4
    2600 |        4 |        2 |        6
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2592.50 K
Uncertainty = 6648.14 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2592.5011169123800 6665.1414577585047
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 1 4
2600 4 2 6
2800 0 4 4
 current fit
           1   2592.5011169123800        6665.1414577585047     
 possibilities:
 current fit
           1   2592.5011169123800        6654.0326441147072     
 possibilities:
   500.00000000000000                2           0           2
           1   2592.5011169123800        6579.8894795861088     
   1000.0000000000000                2           0           2
           1   2597.1446800838085        6276.4490970174547     
   1000.0000000000000                2           0           2
           1   2597.1446800838085        6260.0373009897712     
   1500.0000000000000                2           0           2
           1   2589.7828760389953        5929.7091442285573     
   1500.0000000000000                2           0           2
           1   2589.7828760389953        5908.5018223713196     
   2000.0000000000000                8           0           8
           1   2694.2609174173213        300.26533520755169     
   2000.0000000000000                7           1           8
           1   2566.8989894144001        9208.2010573624339     
   2400.0000000000000                6           2           8
           1   2586.0308928730401        6623.6757354094725     
   2400.0000000000000                6           2           8
           1   2586.0308928730401        6616.8768211753795     
   2600.0000000000000                8           4          12
           1   2625.5144040974296        6792.3875734092644     
   2600.0000000000000                4           8          12
           1   2494.8547799095072        96.179757472661123     
   2800.0000000000000                0           8           8
           1   2569.4411580136202        85.382090123226632     
   750.00000000000000                4           0           4
           1   2595.2389473898402        5872.5284318591357     
   1250.0000000000000                4           0           4
           1   2597.7616919567599        1105.0908271616763     
   1750.0000000000000                4           0           4
           1   2736.2640730295243        420.87203929729839     
   2200.0000000000000                3           1           4
           1   2563.8835202952405        7470.0387788203107     
   2500.0000000000000                2           2           4
           1   2573.4227191676200        6856.6336022991454     
   2700.0000000000000                1           3           4
           1   2624.2998139162587        193.57690504803105     
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 8 MD duplicate(s) at 2800.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
2600, 2600, 4
Adaptive temp step = 100
2600
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 8
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1400 ...
Using scale from current temperature folder: 1.047500000000001
==============================
Iteration 1
Current scale = 1.047500000000001
Pressure = 4249.733390
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1500 ...
Using scale from current temperature folder: 1.047500000000001
==============================
Iteration 1
Current scale = 1.047500000000001
Pressure = -4064.645643
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1600 ...
Using scale from current temperature folder: 1.047500000000001
==============================
Iteration 1
Current scale = 1.047500000000001
Pressure = -4982.332300
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1700 ...
Using scale from current temperature folder: 1.047500000000001
==============================
Iteration 1
Current scale = 1.047500000000001
Pressure = -243.469246
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/Dir_lammps/summary.out
Collected 25 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 11
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        3 |        1 |        4
    2600 |        4 |        2 |        6
    2800 |        0 |        8 |        8
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2569.56 K
Uncertainty = 85.67 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2569.5848557497739 85.493814301467694
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 1 4
2600 4 2 6
2800 0 8 8
 current fit
           1   2569.5848557497739        85.493814301467694     
 possibilities:
 current fit
           1   2568.9597956987463        85.661511655878869     
 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  -8.000128         0.129691          1006.437760  8.786478             -6826.975655   0.00000041    up          3.360e-09              
1500/1  -7.931021         0.193175          1499.094125  8.866462             -1447.307124   0.00000049    up          1.370e-09              
2000/1  -7.617176         0.258447          2005.620210  9.192964             17625.389625   -0.00000760   down        1.690e-07              
2000/2  -7.645222         0.257647          1999.417300  9.105394             26613.349250   -0.00001144   down        1.070e-06              
2000/3  -7.650695         0.256942          1993.944785  9.110129             23434.942350   -0.00001202   down        6.400e-07              
2000/4  -7.688131         0.256234          1988.447315  9.045983             26167.368800   -0.00001362   down        7.000e-07              
2400/1  -7.530964         0.315892          2451.415560  9.444665             -5774.624931   -0.00002196   down        2.250e-06              
2400/2  -7.574473         0.313285          2431.181340  9.271422             14064.033417   -0.00002040   down        2.010e-08              
2400/3  -7.587329         0.314856          2443.377095  9.339161             -8100.689912   -0.00002762   down        6.810e-07              
2400/4  -7.499795         0.309376          2400.843385  9.464854             -741.972068    -0.00001525   down        3.630e-06              
2600/1  -7.557485         0.338855          2629.614675  9.429413             -18322.774820  -0.00002885   down        2.130e-07              
2600/2  -7.476627         0.340295          2640.785120  9.510280             9527.124540    -0.00001375   down        2.310e-06              
2600/3  -7.459884         0.341269          2648.347580  9.662139             -18603.427395  -0.00002089   down        1.210e-06              
2600/4  -7.544839         0.341053          2646.672080  9.554405             -40373.466100  -0.00003463   down        1.080e-06              
2600/5  -7.485411         0.341085          2646.920405  9.529346             3149.143093    -0.00002192   down        3.400e-06              
2600/6  -7.484129         0.339255          2632.716570  9.560256             -10341.337970  -0.00002280   down        7.090e-06              
2800/1  -7.386507         0.361869          2808.209470  9.710693             3177.345797    -0.00000538   down        6.770e-06              
2800/2  -7.461181         0.365183          2833.921990  9.665220             -15058.992570  -0.00002444   down        6.960e-06              
2800/3  -7.463787         0.361954          2808.870310  9.613442             -8644.302388   -0.00001907   down        8.530e-06              
2800/4  -7.402901         0.360930          2800.919510  9.724672             -5057.337172   -0.00001686   down        4.920e-06              
2800/5  -7.491077         0.365982          2840.124620  9.538495             -949.593561    -0.00002589   down        7.130e-06              
2800/6  -7.404339         0.366424          2843.556970  9.686390             -910.120305    -0.00001485   down        6.950e-06              
2800/7  -7.428096         0.363017          2817.119640  9.748937             -20456.771430  -0.00002628   down        1.060e-05              
2800/8  -7.425191         0.367026          2848.224345  9.751922             -20329.187200  -0.00002437   down        6.120e-06              
500/1   -8.066634         0.064552          500.943938   8.658039             1999.784437    0.00000017    up          8.700e-10              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/Dir_lammps/summary.out
Collected 25 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 11
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        3 |        1 |        4
    2600 |        4 |        2 |        6
    2800 |        0 |        8 |        8
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2569.13 K
Uncertainty = 85.32 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/56b39b60-839f-4b3f-8241-44cbb761f732/TiB2/Dir_lammps/cost_table.out
Collected 87 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 25
Total log files (incl. subruns)  = 87
Total wall time                 = 109:01:23
Total seconds                  = 392483
Total GPU hours                = 109.02
====================================
Submitted POSCAR 
Ti1 B2
1.0
   3.0259269600000001   -0.0000000000000000    0.0000000000000000
  -1.5129634800000000    2.6205304300000001   -0.0000000000000000
  -0.0000000000000000   -0.0000000000000000    3.2287677100000001
Ti B
1 2
direct
  -0.0000000000000000   -0.0000000000000000    0.0000000000000000 Ti
   0.3333330000000000    0.6666670000000000    0.5000000000000000 B
   0.6666670000000000    0.3333330000000000    0.5000000000000000 B

Returned Output Files

No output files have been received yet.