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Job 2447aaba-015b-4af8-b99c-8d5350ece48f

Job Information

Name
Hf
MLP
Allegro-OAM-L
Materials Project
Status
Completed
Worker
dt-login03.delta.ncsa.illinois.edu-239439
Created
20260611 08:09:28
Updated
20260622 14:33:00

Melting Temperature

uMLIP: 2413 +/- 52 K
Expt Correction: 2668 K
The fit figure below shows the trajectory counts at each temperature and the MPFit result.

Melting Temperature Fit

Download MPFit Figure
MPFit
SLUSCHI Output
Download SLUSCHI.out
=======================================================================================================
Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI)
Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020)
=======================================================================================================
Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
   0.0000000000000000        0.0000000000000000       -10.090083280000000     
  -7.9809613199999996        8.2940572399999990        0.0000000000000000     
   7.9809643799999996        8.2940572899999996        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.090    11.510    11.510    87.796    90.000    90.000
In UNIT-cell, number of atoms:    2 total:     2
Inverse Matrix is:
   0.0000000000000000       -6.2649082686445978E-002   6.2649082308771448E-002
   0.0000000000000000        6.0284138374959308E-002   6.0284115261278477E-002
  -9.9107209747430355E-002   0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   60 total:   60
POSCAR_STRCT atoms = 60
Accepted radius = 11 with 60 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/2447aaba-015b-4af8-b99c-8d5350ece48f/Hf2/Dir_lammps
['Hf']
elements: ['Hf']
counts: [60]
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 = 2342.702052
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 = 13658.848870
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -12701.555690
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 115.994147
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 22518.015900
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -1585.585976
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 8162.971640
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = -14174.077070
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 3
Current scale = 1.0200000000000002
Pressure = -3239.459054
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/2447aaba-015b-4af8-b99c-8d5350ece48f/Hf2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2447aaba-015b-4af8-b99c-8d5350ece48f/Hf2/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 = 6624.56 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6625.4334628047827
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: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 14594.768860
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = -5609.700811
Step reduced to 0.005
New scale = 1.0250000000000004
==============================
Iteration 3
Current scale = 1.0250000000000004
Pressure = 3797.841524
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/2447aaba-015b-4af8-b99c-8d5350ece48f/Hf2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2447aaba-015b-4af8-b99c-8d5350ece48f/Hf2/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 = 10824.98 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10820.804775849550
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: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 4930.368959
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/2447aaba-015b-4af8-b99c-8d5350ece48f/Hf2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2447aaba-015b-4af8-b99c-8d5350ece48f/Hf2/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 = 10439.49 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10412.349212912948
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: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 8432.550927
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = -11519.922640
Step reduced to 0.005
New scale = 1.0250000000000004
==============================
Iteration 3
Current scale = 1.0250000000000004
Pressure = -1620.457643
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = -6049.569296
Step reduced to 0.005
New scale = 1.0200000000000005
==============================
Iteration 2
Current scale = 1.0200000000000005
Pressure = 4928.899581
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0200000000000005
==============================
Iteration 1
Current scale = 1.0200000000000005
Pressure = 8638.011640
New scale = 1.0300000000000005
==============================
Iteration 2
Current scale = 1.0300000000000005
Pressure = -11435.249630
Step reduced to 0.005
New scale = 1.0250000000000006
==============================
Iteration 3
Current scale = 1.0250000000000006
Pressure = -1599.466910
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: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 1795.489590
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 6981.257683
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = -12634.147870
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 3
Current scale = 1.0300000000000005
Pressure = -3023.020324
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = -3550.796141
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/2447aaba-015b-4af8-b99c-8d5350ece48f/Hf2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2447aaba-015b-4af8-b99c-8d5350ece48f/Hf2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 6
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2400 |        2 |        2 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2402.54 K
Uncertainty = 9512.98 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2402.5363368000003 9543.1528069502183
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 2 2 4
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 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: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = -5443.021009
Step reduced to 0.005
New scale = 1.0150000000000003
==============================
Iteration 2
Current scale = 1.0150000000000003
Pressure = 6298.250390
Step reduced to 0.0025
New scale = 1.0175000000000003
==============================
Iteration 3
Current scale = 1.0175000000000003
Pressure = 291.499133
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 2415.761210
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 2308.614575
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
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
Wrote /projects/bhin/hqj/sluschi_auto/2447aaba-015b-4af8-b99c-8d5350ece48f/Hf2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2447aaba-015b-4af8-b99c-8d5350ece48f/Hf2/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 6
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        2 |        2 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2411.82 K
Uncertainty = 152.22 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2411.8252962804459 151.93169769331385
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 2 2 4
2800 0 4 4
 current fit
           1   2411.8252962804459        151.93169769331385     
 possibilities:
 current fit
           0   2411.8252962804459        151.93169769331385     
 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: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = -5575.039474
Step reduced to 0.005
New scale = 1.0200000000000007
==============================
Iteration 2
Current scale = 1.0200000000000007
Pressure = 5354.925712
Step reduced to 0.0025
New scale = 1.0225000000000006
==============================
Iteration 3
Current scale = 1.0225000000000006
Pressure = -160.599684
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.0225000000000006
==============================
Iteration 1
Current scale = 1.0225000000000006
Pressure = 6365.417064
New scale = 1.0325000000000006
==============================
Iteration 2
Current scale = 1.0325000000000006
Pressure = -12951.822670
Step reduced to 0.005
New scale = 1.0275000000000007
==============================
Iteration 3
Current scale = 1.0275000000000007
Pressure = -4252.614610
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1200 ...
Using scale from current temperature folder: 1.0275000000000007
==============================
Iteration 1
Current scale = 1.0275000000000007
Pressure = -7954.481530
Step reduced to 0.005
New scale = 1.0225000000000009
==============================
Iteration 2
Current scale = 1.0225000000000009
Pressure = 2485.220633
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.0225000000000009
==============================
Iteration 1
Current scale = 1.0225000000000009
Pressure = 1530.919864
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 8
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1400 ...
Using scale from current temperature folder: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = -2088.446620
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1500 ...
Using scale from current temperature folder: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = -6390.575386
Step reduced to 0.005
New scale = 1.0200000000000007
==============================
Iteration 2
Current scale = 1.0200000000000007
Pressure = 4652.023614
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1600 ...
Using scale from current temperature folder: 1.0200000000000007
==============================
Iteration 1
Current scale = 1.0200000000000007
Pressure = 7984.975690
New scale = 1.0300000000000007
==============================
Iteration 2
Current scale = 1.0300000000000007
Pressure = -13104.448010
Step reduced to 0.005
New scale = 1.0250000000000008
==============================
Iteration 3
Current scale = 1.0250000000000008
Pressure = -3056.585760
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1700 ...
Using scale from current temperature folder: 1.0250000000000008
==============================
Iteration 1
Current scale = 1.0250000000000008
Pressure = -4931.220729
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/2447aaba-015b-4af8-b99c-8d5350ece48f/Hf2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2447aaba-015b-4af8-b99c-8d5350ece48f/Hf2/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 |        5 |        3 |        8
    2600 |        0 |        4 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2413.32 K
Uncertainty = 51.25 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2413.4673308233432 51.060541979680757
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 5 3 8
2600 0 4 4
2800 0 4 4
 current fit
           1   2413.4673308233432        51.060541979680757     
 possibilities:
 current fit
           0   2413.4673308233432        51.060541979680757     
 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  -9.805086         0.128245          1000.487574  23.042699            -1035.979827  -0.00000025   down        8.750e-09              
1500/1  -9.732602         0.192022          1498.029810  23.249232            2578.544916   -0.00000067   down        1.900e-08              
2000/1  -9.634401         0.255598          1994.006135  23.461344            6420.418510   -0.00000078   down        1.800e-08              
2000/2  -9.644178         0.253759          1979.659725  23.432344            6544.979230   -0.00000014   down        2.810e-07              
2000/3  -9.647682         0.255492          1993.182850  23.484850            5328.053550   -0.00001236   down        3.550e-07              
2000/4  -9.651165         0.256798          2003.373535  23.410815            7290.507920   -0.00000439   down        1.200e-07              
2400/1  -9.571995         0.311561          2430.594290  23.958882            -1961.396636  -0.00001557   down        8.170e-07              
2400/2  -9.593348         0.307489          2398.827000  23.591120            9435.417430   -0.00000310   down        2.730e-07              
2400/3  -9.406072         0.311175          2427.586355  24.624624            -5672.147128  0.00000183    up          2.690e-05              
2400/4  -9.414022         0.306534          2391.379135  24.377780            642.840647    0.00000191    up          2.740e-05              
2400/5  -9.571604         0.306008          2387.274955  23.838005            2503.528683   -0.00001834   down        1.540e-08              
2400/6  -9.572787         0.309879          2417.476410  23.933651            -451.219370   -0.00001535   down        1.100e-06              
2400/7  -9.590104         0.307654          2400.118365  23.574742            10900.237870  -0.00000373   down        2.300e-07              
2400/8  -9.402900         0.305301          2381.758525  24.395774            1802.811037   0.00000402    up          2.540e-05              
2600/1  -9.364975         0.330527          2578.553550  24.684216            -1898.926006  0.00000477    up          3.130e-05              
2600/2  -9.372950         0.333301          2600.196135  24.459002            3990.886412   0.00000422    up          3.410e-05              
2600/3  -9.351721         0.331581          2586.782295  24.765599            -2708.639003  0.00000368    up          4.740e-05              
2600/4  -9.356303         0.328789          2564.998635  24.695412            -606.277219   0.00000883    up          4.070e-05              
2800/1  -9.311083         0.361137          2817.357045  24.962765            -4119.808089  0.00000728    up          4.930e-05              
2800/2  -9.318609         0.353275          2756.019360  24.987866            -3859.023995  0.00000404    up          6.000e-05              
2800/3  -9.343493         0.353788          2760.021645  24.726899            1635.690808   -0.00000099   down        2.440e-05              
2800/4  -9.316925         0.357316          2787.548380  24.847918            813.414293    0.00000082    up          4.400e-05              
500/1   -9.894151         0.063918          498.648695   22.775805            -770.141934   0.00000008    up          4.480e-09              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/2447aaba-015b-4af8-b99c-8d5350ece48f/Hf2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2447aaba-015b-4af8-b99c-8d5350ece48f/Hf2/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 |        5 |        3 |        8
    2600 |        0 |        4 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2413.59 K
Uncertainty = 51.09 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/2447aaba-015b-4af8-b99c-8d5350ece48f/Hf2/Dir_lammps/cost_table.out
Collected 70 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 23
Total log files (incl. subruns)  = 70
Total wall time                 = 5:54:20
Total seconds                  = 21260
Total GPU hours                = 5.91
====================================
Submitted POSCAR
Hf2
1.0
   3.1923851399999998    0.0000000100000000   -0.0000000000000000
  -1.5961920599999999    2.7646857499999999    0.0000000000000000
  -0.0000000000000000    0.0000000000000000    5.0450416400000000
Hf
2
direct
   0.3333330000000000    0.6666670000000000    0.2500000000000000 Hf
   0.6666670000000000    0.3333330000000000    0.7500000000000000 Hf

Returned Output Files

No output files have been received yet.