Melting Temperature Fit
Download MPFit Figure
=======================================================================================================
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:
1.4939670068999999 2.3439293989999999 13.897791832799999
-4.4819025196000002 7.6177696556000001 0.0000000000000000
-10.457773765200001 -7.6177696556000001 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
14.173 8.838 12.938 95.600 100.520 84.889
In UNIT-cell, number of atoms: 15 15 30 total: 60
Inverse Matrix is:
0.0000000000000000 -6.6935854628752900E-002 -6.6935854628752900E-002
0.0000000000000000 9.1890416241875564E-002 -3.9381602368568601E-002
7.1953876704349037E-002 -8.3023757378024483E-003 1.3837281222730983E-002
In SUPER-cell, number of atoms: 30 30 60 total: 120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/0f8f3039-76f2-4821-bd62-a050f10191b9/N15C15Zr30/Dir_lammps
['N', 'C', 'Zr']
elements: ['N', 'C', 'Zr']
counts: [30, 30, 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 = -11054.917970
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 17676.303900
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 3238.201865
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9974999999999999
==============================
Iteration 1
Current scale = 0.9974999999999999
Pressure = 25975.900100
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -30613.977900
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = -4165.221820
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0025
==============================
Iteration 1
Current scale = 1.0025
Pressure = 17497.182590
New scale = 1.0125
==============================
Iteration 2
Current scale = 1.0125
Pressure = -37869.600700
Step reduced to 0.005
New scale = 1.0075
==============================
Iteration 3
Current scale = 1.0075
Pressure = -11825.338620
New scale = 1.0025000000000002
==============================
Iteration 4
Current scale = 1.0025000000000002
Pressure = 17498.442520
Step reduced to 0.0025
New scale = 1.0050000000000001
==============================
Iteration 5
Current scale = 1.0050000000000001
Pressure = 2518.227561
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 30033.790800
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -24190.670240
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = 2529.047052
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/0f8f3039-76f2-4821-bd62-a050f10191b9/N15C15Zr30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0f8f3039-76f2-4821-bd62-a050f10191b9/N15C15Zr30/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 = 6622.34 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6608.5408530208588
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: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 62244.410500
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = 6234.376370
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = -37369.199900
Step reduced to 0.005
New scale = 1.0250000000000004
==============================
Iteration 4
Current scale = 1.0250000000000004
Pressure = -13090.694060
New scale = 1.0200000000000005
==============================
Iteration 5
Current scale = 1.0200000000000005
Pressure = -2568.762809
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/0f8f3039-76f2-4821-bd62-a050f10191b9/N15C15Zr30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0f8f3039-76f2-4821-bd62-a050f10191b9/N15C15Zr30/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2859.99 K
Uncertainty = 9739.76 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9748.9989286048676
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.0200000000000005
==============================
Iteration 1
Current scale = 1.0200000000000005
Pressure = 56502.000060
New scale = 1.0300000000000005
==============================
Iteration 2
Current scale = 1.0300000000000005
Pressure = 37023.124600
New scale = 1.0400000000000005
==============================
Iteration 3
Current scale = 1.0400000000000005
Pressure = -8770.798540
Step reduced to 0.005
New scale = 1.0350000000000006
==============================
Iteration 4
Current scale = 1.0350000000000006
Pressure = 5532.767980
Step reduced to 0.0025
New scale = 1.0375000000000005
==============================
Iteration 5
Current scale = 1.0375000000000005
Pressure = 7394.698530
New scale = 1.0400000000000005
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/0f8f3039-76f2-4821-bd62-a050f10191b9/N15C15Zr30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0f8f3039-76f2-4821-bd62-a050f10191b9/N15C15Zr30/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3687.32 K
Uncertainty = 12776.13 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12752.705858056375
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4400.0 K
4400, 4400, 1
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1000 ...
Using closest available scale or default: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = 41727.111200
New scale = 1.0500000000000005
==============================
Iteration 2
Current scale = 1.0500000000000005
Pressure = -11188.421153
Step reduced to 0.005
New scale = 1.0450000000000006
==============================
Iteration 3
Current scale = 1.0450000000000006
Pressure = 25360.020500
Step reduced to 0.0025
New scale = 1.0475000000000005
==============================
Iteration 4
Current scale = 1.0475000000000005
Pressure = 3226.744520
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/0f8f3039-76f2-4821-bd62-a050f10191b9/N15C15Zr30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0f8f3039-76f2-4821-bd62-a050f10191b9/N15C15Zr30/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
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3690.31 K
Uncertainty = 17731.29 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17747.978241880603
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4000.0000000000000 K
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = -4309.391837
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/0f8f3039-76f2-4821-bd62-a050f10191b9/N15C15Zr30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0f8f3039-76f2-4821-bd62-a050f10191b9/N15C15Zr30/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 1 | 0 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4146.51 K
Uncertainty = 16724.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4146.5076458124995 16691.729668492673
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = 12806.075940
New scale = 1.0575000000000006
==============================
Iteration 2
Current scale = 1.0575000000000006
Pressure = -9081.837701
Step reduced to 0.005
New scale = 1.0525000000000007
==============================
Iteration 3
Current scale = 1.0525000000000007
Pressure = -18235.188938
New scale = 1.0475000000000008
==============================
Iteration 4
Current scale = 1.0475000000000008
Pressure = -1507.985620
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0475000000000008
==============================
Iteration 1
Current scale = 1.0475000000000008
Pressure = 2280.304212
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0475000000000008
==============================
Iteration 1
Current scale = 1.0475000000000008
Pressure = -11787.105710
Step reduced to 0.005
New scale = 1.0425000000000009
==============================
Iteration 2
Current scale = 1.0425000000000009
Pressure = 9362.165410
Step reduced to 0.0025
New scale = 1.0450000000000008
==============================
Iteration 3
Current scale = 1.0450000000000008
Pressure = -934.429673
Converged!
Now running full trajectory...
Completed!
==============================
4400, 4400, 4
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1100 ...
Using scale from current temperature folder: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = 18545.309900
New scale = 1.0575000000000006
==============================
Iteration 2
Current scale = 1.0575000000000006
Pressure = -5110.019930
Step reduced to 0.005
New scale = 1.0525000000000007
==============================
Iteration 3
Current scale = 1.0525000000000007
Pressure = 14428.942899
Step reduced to 0.0025
New scale = 1.0550000000000006
==============================
Iteration 4
Current scale = 1.0550000000000006
Pressure = 4619.168450
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1200 ...
Using scale from current temperature folder: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = 5915.856039
New scale = 1.0650000000000006
==============================
Iteration 2
Current scale = 1.0650000000000006
Pressure = -14307.229850
Step reduced to 0.005
New scale = 1.0600000000000007
==============================
Iteration 3
Current scale = 1.0600000000000007
Pressure = 1423.211030
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1300 ...
Using scale from current temperature folder: 1.0600000000000007
==============================
Iteration 1
Current scale = 1.0600000000000007
Pressure = 6823.803345
New scale = 1.0700000000000007
==============================
Iteration 2
Current scale = 1.0700000000000007
Pressure = -21938.625396
Step reduced to 0.005
New scale = 1.0650000000000008
==============================
Iteration 3
Current scale = 1.0650000000000008
Pressure = -13000.900026
New scale = 1.060000000000001
==============================
Iteration 4
Current scale = 1.060000000000001
Pressure = -17162.765330
New scale = 1.055000000000001
==============================
Iteration 5
Current scale = 1.055000000000001
Pressure = 3923.456330
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/0f8f3039-76f2-4821-bd62-a050f10191b9/N15C15Zr30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0f8f3039-76f2-4821-bd62-a050f10191b9/N15C15Zr30/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 1 | 3 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4364.93 K
Uncertainty = 12339.05 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4364.9265800319072 12330.169002574019
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 4 0 4
4400 1 3 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 1 MD duplicate(s) at 5000.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
5000, 5000, 1
Adaptive temp step = 100
5000
Start running job (temp, id) 5000 1000 ...
Using closest available scale or default: 1.055000000000001
==============================
Iteration 1
Current scale = 1.055000000000001
Pressure = 59632.625400
New scale = 1.065000000000001
==============================
Iteration 2
Current scale = 1.065000000000001
Pressure = 30248.813300
New scale = 1.075000000000001
==============================
Iteration 3
Current scale = 1.075000000000001
Pressure = 7108.780250
New scale = 1.085000000000001
==============================
Iteration 4
Current scale = 1.085000000000001
Pressure = 4070.438900
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/0f8f3039-76f2-4821-bd62-a050f10191b9/N15C15Zr30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0f8f3039-76f2-4821-bd62-a050f10191b9/N15C15Zr30/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 11
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
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 1 | 3 | 4
5000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4386.27 K
Uncertainty = 13248.99 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4386.2659630651560 13324.462525938272
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 4 0 4
4400 1 3 4
5000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 5000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 5000.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
4400, 4400, 4
Adaptive temp step = 100
4400
5000, 5000, 4
Adaptive temp step = 100
5000
Start running job (temp, id) 5000 1100 ...
Using scale from current temperature folder: 1.085000000000001
==============================
Iteration 1
Current scale = 1.085000000000001
Pressure = 6529.417331
New scale = 1.095000000000001
==============================
Iteration 2
Current scale = 1.095000000000001
Pressure = 4083.449507
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 5000 1200 ...
Using scale from current temperature folder: 1.095000000000001
==============================
Iteration 1
Current scale = 1.095000000000001
Pressure = -12477.581130
Step reduced to 0.005
New scale = 1.0900000000000012
==============================
Iteration 2
Current scale = 1.0900000000000012
Pressure = -19315.910550
New scale = 1.0850000000000013
==============================
Iteration 3
Current scale = 1.0850000000000013
Pressure = -333.323490
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 5000 1300 ...
Using scale from current temperature folder: 1.0850000000000013
==============================
Iteration 1
Current scale = 1.0850000000000013
Pressure = 3224.825160
Converged!
Now running full trajectory...
Completed!
==============================
4400, 4400, 4
Adaptive temp step = 100
4400
5000, 5000, 4
Adaptive temp step = 100
5000
Wrote /projects/bhin/hqj/sluschi_auto/0f8f3039-76f2-4821-bd62-a050f10191b9/N15C15Zr30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0f8f3039-76f2-4821-bd62-a050f10191b9/N15C15Zr30/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 1 | 3 | 4
5000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4327.09 K
Uncertainty = 121.25 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4326.6447578946363 122.40092851874597
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 4 0 4
4400 1 3 4
5000 0 4 4
current fit
1 4326.6447578946363 122.40092851874597
possibilities:
current fit
0 4326.6447578946363 122.40092851874597
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 -9.827258 0.128631 999.293469 13.067152 -1487.590860 0.00000050 up 1.400e-09
1500/1 -9.758061 0.192278 1493.749940 13.216798 3255.141912 -0.00000027 down 1.860e-09
2000/1 -9.687826 0.259864 2018.804230 13.414136 479.180664 -0.00000007 down 2.310e-07
2800/1 -9.548086 0.361395 2807.570375 13.791339 -1350.706540 -0.00000545 down 5.170e-08
3600/1 -9.346455 0.463402 3600.034595 14.341491 -207.603100 -0.00001042 down 3.570e-07
4000/1 -9.207327 0.507459 3942.301075 14.690618 7116.688571 -0.00000499 down 8.930e-07
4000/2 -9.269429 0.523816 4069.371810 14.548523 -1211.644068 -0.00001301 down 3.360e-07
4000/3 -9.265219 0.520611 4044.473065 14.686885 -9896.204584 -0.00001518 down 1.670e-06
4000/4 -9.238793 0.510746 3967.836635 14.623099 815.570089 -0.00000403 down 4.320e-09
4400/1 -8.902160 0.557818 4333.526265 15.616871 12398.803335 0.00002658 up 3.180e-06
4400/2 -8.905836 0.570311 4430.576400 15.576868 18147.168545 0.00001867 up 8.270e-07
4400/3 -8.524785 0.563715 4379.339390 17.186620 23315.845325 0.00002544 up 1.020e-04
4400/4 -8.633794 0.553375 4299.007570 16.273839 37134.753650 0.00005304 up 1.060e-04
500/1 -9.894058 0.063904 496.452859 12.895250 228.857703 -0.00000001 down 3.580e-09
5000/1 -8.375127 0.641880 4986.579990 17.938701 18906.547025 0.00001066 up 1.730e-04
5000/2 -8.364900 0.640545 4976.207680 18.141289 6453.155043 0.00001086 up 2.180e-04
5000/3 -8.367449 0.642897 4994.477555 18.013854 11334.915105 0.00001440 up 1.530e-04
5000/4 -8.362672 0.632953 4917.226715 18.033517 14020.099015 0.00001744 up 2.790e-04
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/0f8f3039-76f2-4821-bd62-a050f10191b9/N15C15Zr30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0f8f3039-76f2-4821-bd62-a050f10191b9/N15C15Zr30/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 1 | 3 | 4
5000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4326.98 K
Uncertainty = 121.46 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/0f8f3039-76f2-4821-bd62-a050f10191b9/N15C15Zr30/Dir_lammps/cost_table.out
Collected 77 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 18
Total log files (incl. subruns) = 77
Total wall time = 17:07:25
Total seconds = 61645
Total GPU hours = 17.12
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 4326.976035382378
STD_LMP = 121.45576693561978
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.18555850
PBE_energy_eV_per_atom = -9.29565628
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.65373903
PBE_energy_eV_per_atom = -8.80611816
DH_LMP_raw_PBE = 0.53181947 eV/atom
DH_LMP_PBE = 0.42556353 eV/atom
DH_PBE = 0.38328217 eV/atom
Cp_solid_PBE = 2.21366553e-04 eV/atom/K
Cp_liquid_PBE = 4.88028588e-04 eV/atom/K
Cp_avg_PBE = 3.32049829e-04 eV/atom/K
DeltaT_PBE = 320.00 K
DH_raw_PBE = 0.48953812 eV/atom
MT_PBE = 3897.07452110 K
global _chemical_name MyName
1.0
7.4698381424 0.0000000000 0.0000000000
2.9879356228 7.6177696556 0.0000000000
1.4939670069 2.3439293990 13.8977918328
N C Zr
15 15 30
Direct
0.066666998 0.266667008 0.633333027
0.333332986 0.333332986 0.166666999
0.266667008 0.066666998 0.033333000
0.600000024 0.400000006 0.699999988
0.733332992 0.433333009 0.466666996
0.533333004 0.133332998 0.566667020
0.333332986 0.833333015 0.666666985
0.133332998 0.533333004 0.766667008
0.600000024 0.899999976 0.200000003
0.400000006 0.600000024 0.300000012
0.933332980 0.233333007 0.866666973
0.866666973 0.966666996 0.733332992
0.666666985 0.666666985 0.833333015
0.800000012 0.699999988 0.600000024
0.933332980 0.733332992 0.366667002
0.200000003 0.300000012 0.400000006
0.000000000 0.000000000 0.500000000
0.133332998 0.033333000 0.266667008
0.066666998 0.766667008 0.133332998
0.000000000 0.500000000 0.000000000
0.466666996 0.366667002 0.933332980
0.400000006 0.100000001 0.800000012
0.200000003 0.800000012 0.899999976
0.866666973 0.466666996 0.233333007
0.666666985 0.166666999 0.333332986
0.466666996 0.866666973 0.433333009
0.266667008 0.566667020 0.533333004
0.800000012 0.200000003 0.100000001
0.533333004 0.633333027 0.066666998
0.733332992 0.933332980 0.966666996
0.066666998 0.766667008 0.633333027
0.200000003 0.800000012 0.400000006
0.000000000 0.500000000 0.500000000
0.333332986 0.833333015 0.166666999
0.133332998 0.533333004 0.266667008
0.266667008 0.566667020 0.033333000
0.066666998 0.266667008 0.133332998
0.000000000 0.000000000 0.000000000
0.466666996 0.866666973 0.933332980
0.600000024 0.899999976 0.699999988
0.400000006 0.600000024 0.800000012
0.200000003 0.300000012 0.899999976
0.733332992 0.933332980 0.466666996
0.533333004 0.633333027 0.566667020
0.333332986 0.333332986 0.666666985
0.133332998 0.033333000 0.766667008
0.866666973 0.966666996 0.233333007
0.666666985 0.666666985 0.333332986
0.466666996 0.366667002 0.433333009
0.266667008 0.066666998 0.533333004
0.800000012 0.699999988 0.100000001
0.600000024 0.400000006 0.200000003
0.400000006 0.100000001 0.300000012
0.533333004 0.133332998 0.066666998
0.933332980 0.733332992 0.866666973
0.733332992 0.433333009 0.966666996
0.866666973 0.466666996 0.733332992
0.666666985 0.166666999 0.833333015
0.800000012 0.200000003 0.600000024
0.933332980 0.233333007 0.366667002
No output files have been received yet.