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)
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Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
-11.407832180000000 -1.6449827100000001 2.8055663500000003
0.99200171999999931 -9.8698962600000009 -5.6113776600000005
3.9679130799999989 -6.5799308400000003 8.4171277300000007
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.862 11.397 11.397 80.406 94.593 94.592
In UNIT-cell, number of atoms: 2 1 1 total: 4
Inverse Matrix is:
-7.9424735126748039E-002 -3.0541820250631754E-003 2.4437456819281771E-002
-2.0263637502508050E-002 -7.0922731258778210E-002 -4.0527275005016114E-002
2.1600849824768616E-002 -5.4002737328154769E-002 7.5603893536040009E-002
In SUPER-cell, number of atoms: 60 30 30 total: 120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
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/data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/Dir_lammps
['Zr', 'C', 'N']
elements: ['Zr', 'C', 'N']
counts: [60, 30, 30]
solid atom IDs: 1:120
liquid atom IDs: 121:240
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 = -4975.165718
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 = 16211.914560
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -40331.489600
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -13332.005000
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 16211.911740
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 1414.743876
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 29898.537400
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -26600.206400
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = 1575.249820
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 = 60765.314200
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = 5371.863580
New scale = 1.0275000000000003
==============================
Iteration 3
Current scale = 1.0275000000000003
Pressure = -35600.899600
Step reduced to 0.005
New scale = 1.0225000000000004
==============================
Iteration 4
Current scale = 1.0225000000000004
Pressure = -4520.292380
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/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 = 6623.34 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6631.9088441763552
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: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 78068.667300
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = 44029.410300
New scale = 1.0425000000000004
==============================
Iteration 3
Current scale = 1.0425000000000004
Pressure = 7518.203640
New scale = 1.0525000000000004
==============================
Iteration 4
Current scale = 1.0525000000000004
Pressure = -18361.410980
Step reduced to 0.005
New scale = 1.0475000000000005
==============================
Iteration 5
Current scale = 1.0475000000000005
Pressure = -2137.731821
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/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 = 9712.03 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9772.3682836438693
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: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = 36808.036500
New scale = 1.0575000000000006
==============================
Iteration 2
Current scale = 1.0575000000000006
Pressure = 12086.496000
New scale = 1.0675000000000006
==============================
Iteration 3
Current scale = 1.0675000000000006
Pressure = -3884.297240
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/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 = 12781.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12758.526901985162
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: 1.0675000000000006
==============================
Iteration 1
Current scale = 1.0675000000000006
Pressure = 13637.033350
New scale = 1.0775000000000006
==============================
Iteration 2
Current scale = 1.0775000000000006
Pressure = -6646.818927
Step reduced to 0.005
New scale = 1.0725000000000007
==============================
Iteration 3
Current scale = 1.0725000000000007
Pressure = 8578.825780
Step reduced to 0.0025
New scale = 1.0750000000000006
==============================
Iteration 4
Current scale = 1.0750000000000006
Pressure = -8142.461093
Step reduced to 0.00125
New scale = 1.0737500000000006
==============================
Iteration 5
Current scale = 1.0737500000000006
Pressure = 5355.231400
Step reduced to 0.000625
New scale = 1.0743750000000007
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/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 = 17744.57 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17743.733848169915
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: 1.0743750000000007
==============================
Iteration 1
Current scale = 1.0743750000000007
Pressure = -14954.015100
Step reduced to 0.005
New scale = 1.0693750000000009
==============================
Iteration 2
Current scale = 1.0693750000000009
Pressure = -9295.418810
New scale = 1.064375000000001
==============================
Iteration 3
Current scale = 1.064375000000001
Pressure = 4977.442260
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 0 | 1 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3712.05 K
Uncertainty = 17741.60 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17723.656239555345
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 0 1 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0675000000000006
==============================
Iteration 1
Current scale = 1.0675000000000006
Pressure = -14776.588552
Step reduced to 0.005
New scale = 1.0625000000000007
==============================
Iteration 2
Current scale = 1.0625000000000007
Pressure = -1405.467210
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0625000000000007
==============================
Iteration 1
Current scale = 1.0625000000000007
Pressure = -6681.491320
Step reduced to 0.005
New scale = 1.0575000000000008
==============================
Iteration 2
Current scale = 1.0575000000000008
Pressure = 9336.007840
Step reduced to 0.0025
New scale = 1.0600000000000007
==============================
Iteration 3
Current scale = 1.0600000000000007
Pressure = 1044.670021
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0600000000000007
==============================
Iteration 1
Current scale = 1.0600000000000007
Pressure = -2135.875420
Converged!
Now running full trajectory...
Completed!
==============================
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.064375000000001
==============================
Iteration 1
Current scale = 1.064375000000001
Pressure = 7407.940180
New scale = 1.074375000000001
==============================
Iteration 2
Current scale = 1.074375000000001
Pressure = -13971.968640
Step reduced to 0.005
New scale = 1.069375000000001
==============================
Iteration 3
Current scale = 1.069375000000001
Pressure = -2955.931950
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.069375000000001
==============================
Iteration 1
Current scale = 1.069375000000001
Pressure = 1516.373166
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.069375000000001
==============================
Iteration 1
Current scale = 1.069375000000001
Pressure = 51.468660
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 8
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
2800 | 1 | 0 | 1
3600 | 3 | 1 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3655.82 K
Uncertainty = 297.20 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3656.7590376448006 297.92062850780439
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 3 1 4
4000 0 4 4
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = 32203.170900
New scale = 1.0575000000000006
==============================
Iteration 2
Current scale = 1.0575000000000006
Pressure = 3078.364460
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
3200, 3200, 1
Adaptive temp step = 100
3200
Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/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 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 1 | 0 | 1
3600 | 3 | 1 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3669.18 K
Uncertainty = 183.61 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3669.0362738480731 183.98689474045273
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 3 1 4
4000 0 4 4
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0575000000000006
==============================
Iteration 1
Current scale = 1.0575000000000006
Pressure = -8642.565620
Step reduced to 0.005
New scale = 1.0525000000000007
==============================
Iteration 2
Current scale = 1.0525000000000007
Pressure = -470.718510
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0525000000000007
==============================
Iteration 1
Current scale = 1.0525000000000007
Pressure = 172.334110
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0525000000000007
==============================
Iteration 1
Current scale = 1.0525000000000007
Pressure = 8320.902560
New scale = 1.0625000000000007
==============================
Iteration 2
Current scale = 1.0625000000000007
Pressure = -30175.189540
Step reduced to 0.005
New scale = 1.0575000000000008
==============================
Iteration 3
Current scale = 1.0575000000000008
Pressure = -520.939324
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 4 | 0 | 4
3600 | 3 | 1 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3679.63 K
Uncertainty = 113.93 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3679.3828254277801 113.84062035790856
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 3 1 4
4000 0 4 4
4400 0 1 1
current fit
1 3679.3828254277801 113.84062035790856
possibilities:
current fit
0 3679.3828254277801 113.84062035790856
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 -9.830049 0.129658 1007.275687 13.064125 165.697680 -0.00000063 down 5.520e-10 P1 (1)
1500/1 -9.758554 0.192222 1493.319940 13.246257 -1385.339395 0.00000097 up 3.760e-08 P1 (1)
2000/1 -9.625920 0.256316 1991.242565 13.511109 7228.565934 -0.00000116 down 1.470e-07 P1 (1)
2800/1 -9.515915 0.361997 2812.250905 13.664289 25253.607650 -0.00003004 down 5.930e-07 P1 (1)
3200/1 -9.372055 0.411441 3196.366700 14.279144 -2247.653145 -0.00003636 down 3.400e-07 P1 (1)
3200/2 -9.386530 0.416975 3239.355270 14.289513 -11323.132942 -0.00003714 down 2.510e-07 P1 (1)
3200/3 -9.426990 0.415258 3226.014670 14.090831 1069.487579 -0.00003526 down 1.370e-07 P1 (1)
3200/4 -9.394806 0.419657 3260.188290 14.359775 -22339.626740 -0.00004717 down 4.910e-07 P1 (1)
3600/1 -9.202651 0.467983 3635.623795 15.051343 -27382.725980 -0.00003866 down 8.090e-07 P1 (1)
3600/2 -9.161386 0.465802 3618.677225 15.247452 -33455.272050 -0.00003711 down 1.040e-06 P1 (1)
3600/3 -9.148569 0.474576 3686.840485 15.258475 -30447.831245 -0.00002154 down 1.350e-06 P1 (1)
3600/4 -9.081086 0.463079 3597.526355 15.465517 -25952.113400 -0.00001913 down 5.870e-06 P1 (1)
4000/1 -8.916411 0.515557 4005.213170 16.004662 -14264.766205 -0.00000627 down 4.150e-06 P1 (1)
4000/2 -8.683576 0.508115 3947.399415 16.323990 26834.042450 0.00003749 up 5.210e-05 P1 (1)
4000/3 -8.883490 0.520470 4043.381230 16.007277 -2946.581140 -0.00000273 down 7.870e-06 P1 (1)
4000/4 -8.654045 0.505881 3930.041025 16.513437 16628.863855 0.00003289 up 5.220e-05 P1 (1)
4400/1 -8.508248 0.562047 4366.380255 17.384351 11805.068470 0.00001460 up 1.200e-04 P1 (1)
500/1 -9.896039 0.064459 500.764411 12.896612 1868.661766 -0.00000027 down 1.220e-08 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 4 | 0 | 4
3600 | 3 | 1 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3679.45 K
Uncertainty = 113.84 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/Dir_lammps/cost_table.out
Collected 66 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 18
Total log files (incl. subruns) = 66
Total wall time = 23:59:42
Total seconds = 86382
Total GPU hours = 24.00
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 3679.44829637415
STD_LMP = 113.84368146662261
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.33507821
PBE_energy_eV_per_atom = -9.41508888
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.84913275
PBE_energy_eV_per_atom = -8.96624250
DH_LMP_raw_PBE = 0.48594546 eV/atom
DH_LMP_PBE = 0.31930466 eV/atom
DH_PBE = 0.28220558 eV/atom
Cp_solid_PBE = 2.02514867e-04 eV/atom/K
Cp_liquid_PBE = 7.16232813e-04 eV/atom/K
Cp_avg_PBE = 3.03772300e-04 eV/atom/K
DeltaT_PBE = 548.57 K
DH_raw_PBE = 0.44884638 eV/atom
MT_PBE = 3251.94387244 K
Zr2 C1 N1 1.0 5.4559156599999996 -1.6449827100000001 0.0000612400000000 5.4559156599999996 1.6449827100000001 0.0000612400000000 4.9599148000000000 0.0000000000000000 2.8057500700000002 Zr C N 2 1 1 direct 0.2509327400000000 0.2509327400000000 0.2509327400000000 Zr 0.7490672600000000 0.7490672600000000 0.7490672600000000 Zr -0.0000000000000000 -0.0000000000000000 0.0000000000000000 C 0.5000000000000000 0.5000000000000000 0.5000000000000000 N
No output files have been received yet.