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:
-5.6197795800000003 -7.9475697800000003 6.4891556799999996
-2.8098912900000004 7.9475698399999999 8.1114537499999990
-10.302931470000001 2.6491899399999999 -4.8668759100000001
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.699 11.699 11.699 85.588 87.796 87.796
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
-3.7745486858054116E-002 -1.3480554772724579E-002 -7.2794795584300076E-002
-6.1005902054486985E-002 5.9099420596896948E-002 1.7157910441388063E-002
4.6697911884288207E-002 6.0707284913309192E-002 -4.2028120250460911E-002
In SUPER-cell, number of atoms: 66 66 total: 132
POSCAR_STRCT atoms = 132
Accepted radius = 11 with 132 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/c20f7ce4-9835-4bb4-8250-6e0ddd7e096a/ZrN/Dir_lammps
['Zr', 'N']
elements: ['Zr', 'N']
counts: [66, 66]
solid atom IDs: 1:132
liquid atom IDs: 133:264
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 = -9428.756690
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 21240.429700
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 5578.721010
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -9428.756690
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = -2025.265424
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9987499999999999
==============================
Iteration 1
Current scale = 0.9987499999999999
Pressure = 26340.745500
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -34024.460100
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -5856.482960
New scale = 0.9987499999999999
==============================
Iteration 4
Current scale = 0.9987499999999999
Pressure = 26340.745500
Step reduced to 0.0025
New scale = 1.00125
==============================
Iteration 5
Current scale = 1.00125
Pressure = 9642.612290
New scale = 1.00375
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.00375
==============================
Iteration 1
Current scale = 1.00375
Pressure = 22442.767500
New scale = 1.01375
==============================
Iteration 2
Current scale = 1.01375
Pressure = -35074.680100
Step reduced to 0.005
New scale = 1.00875
==============================
Iteration 3
Current scale = 1.00875
Pressure = -6896.638020
New scale = 1.0037500000000001
==============================
Iteration 4
Current scale = 1.0037500000000001
Pressure = 22442.767500
Step reduced to 0.0025
New scale = 1.00625
==============================
Iteration 5
Current scale = 1.00625
Pressure = 6673.953870
New scale = 1.00875
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.00875
==============================
Iteration 1
Current scale = 1.00875
Pressure = 32333.819500
New scale = 1.01875
==============================
Iteration 2
Current scale = 1.01875
Pressure = -16200.142980
Step reduced to 0.005
New scale = 1.0137500000000002
==============================
Iteration 3
Current scale = 1.0137500000000002
Pressure = 8766.321150
Step reduced to 0.0025
New scale = 1.01625
==============================
Iteration 4
Current scale = 1.01625
Pressure = -3391.230704
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/c20f7ce4-9835-4bb4-8250-6e0ddd7e096a/ZrN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c20f7ce4-9835-4bb4-8250-6e0ddd7e096a/ZrN/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 = 6615.38 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6618.0693554213185
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: 1.01625
==============================
Iteration 1
Current scale = 1.01625
Pressure = 148193.094000
New scale = 1.02625
==============================
Iteration 2
Current scale = 1.02625
Pressure = 101140.835400
New scale = 1.0362500000000001
==============================
Iteration 3
Current scale = 1.0362500000000001
Pressure = 66313.160680
New scale = 1.0462500000000001
==============================
Iteration 4
Current scale = 1.0462500000000001
Pressure = 29774.004500
New scale = 1.0562500000000001
==============================
Iteration 5
Current scale = 1.0562500000000001
Pressure = 2244.109160
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/c20f7ce4-9835-4bb4-8250-6e0ddd7e096a/ZrN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c20f7ce4-9835-4bb4-8250-6e0ddd7e096a/ZrN/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 = 9718.30 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9741.6215500359267
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: 1.0562500000000001
==============================
Iteration 1
Current scale = 1.0562500000000001
Pressure = 28705.226570
New scale = 1.0662500000000001
==============================
Iteration 2
Current scale = 1.0662500000000001
Pressure = 4022.859100
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/c20f7ce4-9835-4bb4-8250-6e0ddd7e096a/ZrN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c20f7ce4-9835-4bb4-8250-6e0ddd7e096a/ZrN/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 = 12779.21 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12760.235576129071
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: 1.0662500000000001
==============================
Iteration 1
Current scale = 1.0662500000000001
Pressure = 35648.123600
New scale = 1.0762500000000002
==============================
Iteration 2
Current scale = 1.0762500000000002
Pressure = 23677.102000
New scale = 1.0862500000000002
==============================
Iteration 3
Current scale = 1.0862500000000002
Pressure = 6651.570120
New scale = 1.0962500000000002
==============================
Iteration 4
Current scale = 1.0962500000000002
Pressure = -6783.561710
Step reduced to 0.005
New scale = 1.0912500000000003
==============================
Iteration 5
Current scale = 1.0912500000000003
Pressure = -4772.209430
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/c20f7ce4-9835-4bb4-8250-6e0ddd7e096a/ZrN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c20f7ce4-9835-4bb4-8250-6e0ddd7e096a/ZrN/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 = 17728.56 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17726.837462977684
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: 1.0912500000000003
==============================
Iteration 1
Current scale = 1.0912500000000003
Pressure = -10695.538749
Step reduced to 0.005
New scale = 1.0862500000000004
==============================
Iteration 2
Current scale = 1.0862500000000004
Pressure = -3253.221820
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/c20f7ce4-9835-4bb4-8250-6e0ddd7e096a/ZrN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c20f7ce4-9835-4bb4-8250-6e0ddd7e096a/ZrN/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 = 17723.56 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17745.207586580378
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: 1.0662500000000001
==============================
Iteration 1
Current scale = 1.0662500000000001
Pressure = 12819.689290
New scale = 1.0762500000000002
==============================
Iteration 2
Current scale = 1.0762500000000002
Pressure = -2001.530910
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0762500000000002
==============================
Iteration 1
Current scale = 1.0762500000000002
Pressure = -13097.443450
Step reduced to 0.005
New scale = 1.0712500000000003
==============================
Iteration 2
Current scale = 1.0712500000000003
Pressure = 11095.149490
Step reduced to 0.0025
New scale = 1.0737500000000002
==============================
Iteration 3
Current scale = 1.0737500000000002
Pressure = -605.799750
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0737500000000002
==============================
Iteration 1
Current scale = 1.0737500000000002
Pressure = 3071.610360
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/c20f7ce4-9835-4bb4-8250-6e0ddd7e096a/ZrN/Dir_lammps
['Zr', 'N']
elements: ['Zr', 'N']
counts: [66, 66]
solid atom IDs: 1:132
liquid atom IDs: 133:264
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/c20f7ce4-9835-4bb4-8250-6e0ddd7e096a/ZrN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c20f7ce4-9835-4bb4-8250-6e0ddd7e096a/ZrN/Dir_lammps/summary.out
Collected 10 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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 | 2 | 3
4000 | 0 | 1 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3571.56 K
Uncertainty = 18004.20 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3571.5570349999998 17945.091210862367
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 2 3
4000 0 1 1
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
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0737500000000002
==============================
Iteration 1
Current scale = 1.0737500000000002
Pressure = -18275.514560
Step reduced to 0.005
New scale = 1.0687500000000003
==============================
Iteration 2
Current scale = 1.0687500000000003
Pressure = -16522.460490
New scale = 1.0637500000000004
==============================
Iteration 3
Current scale = 1.0637500000000004
Pressure = 5767.054324
Step reduced to 0.0025
New scale = 1.0662500000000004
==============================
Iteration 4
Current scale = 1.0662500000000004
Pressure = -8202.796410
Step reduced to 0.00125
New scale = 1.0650000000000004
==============================
Iteration 5
Current scale = 1.0650000000000004
Pressure = -214.495480
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0737500000000002
==============================
Iteration 1
Current scale = 1.0737500000000002
Pressure = 4610.462120
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: 1.0862500000000004
==============================
Iteration 1
Current scale = 1.0862500000000004
Pressure = -1730.769920
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0862500000000004
==============================
Iteration 1
Current scale = 1.0862500000000004
Pressure = -9470.019300
Step reduced to 0.005
New scale = 1.0812500000000005
==============================
Iteration 2
Current scale = 1.0812500000000005
Pressure = -8886.114490
New scale = 1.0762500000000006
==============================
Iteration 3
Current scale = 1.0762500000000006
Pressure = 6777.071020
Step reduced to 0.0025
New scale = 1.0787500000000005
==============================
Iteration 4
Current scale = 1.0787500000000005
Pressure = 4463.979020
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0787500000000005
==============================
Iteration 1
Current scale = 1.0787500000000005
Pressure = 1261.905730
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/c20f7ce4-9835-4bb4-8250-6e0ddd7e096a/ZrN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c20f7ce4-9835-4bb4-8250-6e0ddd7e096a/ZrN/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 8
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 | 1 | 3 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3392.49 K
Uncertainty = 271.24 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3391.4036938865643 272.29812006942217
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 1 3 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: 1.0650000000000004
==============================
Iteration 1
Current scale = 1.0650000000000004
Pressure = -8871.876860
Step reduced to 0.005
New scale = 1.0600000000000005
==============================
Iteration 2
Current scale = 1.0600000000000005
Pressure = 2026.123220
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0600000000000005
==============================
Iteration 1
Current scale = 1.0600000000000005
Pressure = 1001.793560
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0600000000000005
==============================
Iteration 1
Current scale = 1.0600000000000005
Pressure = 5517.108323
New scale = 1.0700000000000005
==============================
Iteration 2
Current scale = 1.0700000000000005
Pressure = -10560.826176
Step reduced to 0.005
New scale = 1.0650000000000006
==============================
Iteration 3
Current scale = 1.0650000000000006
Pressure = -8867.027330
New scale = 1.0600000000000007
==============================
Iteration 4
Current scale = 1.0600000000000007
Pressure = 3830.166400
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 /projects/bhin/hqj/sluschi_auto/c20f7ce4-9835-4bb4-8250-6e0ddd7e096a/ZrN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c20f7ce4-9835-4bb4-8250-6e0ddd7e096a/ZrN/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 8
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 | 1 | 3 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3518.74 K
Uncertainty = 105.65 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3519.0417909400244 106.09055669393226
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 1 3 4
4000 0 4 4
4400 0 1 1
current fit
1 3519.0417909400244 106.09055669393226
possibilities:
current fit
0 3519.0417909400244 106.09055669393226
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 -10.002893 0.129750 1007.609912 12.635767 -677.221990 -0.00000044 down 1.480e-08
1500/1 -9.939009 0.195954 1521.732085 12.825951 -1939.321832 0.00000033 up 8.240e-09
2000/1 -9.839551 0.253568 1969.145225 13.039865 4966.095606 0.00000052 up 4.290e-08
2800/1 -9.665456 0.365642 2839.489100 13.519636 11418.345030 -0.00003174 down 2.100e-07
3200/1 -9.479806 0.413699 3212.687120 14.575990 -10759.612510 -0.00002394 down 7.990e-07
3200/2 -9.542369 0.415611 3227.531600 14.365116 -44961.850600 -0.00003611 down 1.010e-07
3200/3 -9.616140 0.419038 3254.147105 13.794168 -2691.849617 -0.00003432 down 2.620e-07
3200/4 -9.610219 0.420980 3269.229810 13.971130 -21554.485020 -0.00003827 down 8.840e-08
3600/1 -9.234998 0.456791 3547.324310 15.549633 -8146.001780 0.00000132 up 1.290e-06
3600/2 -9.057422 0.459390 3567.510280 16.171946 36024.095200 0.00002643 up 4.000e-05
3600/3 -9.095333 0.461226 3581.766325 16.213089 10605.987589 0.00001615 up 3.670e-05
3600/4 -9.078198 0.458519 3560.742240 16.114135 30910.730620 0.00001873 up 3.540e-05
4000/1 -8.931476 0.517375 4017.804655 17.371107 10305.078438 0.00001087 up 9.090e-05
4000/2 -8.937720 0.507092 3937.948895 17.279967 10249.969855 0.00001235 up 7.820e-05
4000/3 -8.951777 0.505898 3928.679860 17.006669 19222.744688 0.00001978 up 8.740e-05
4000/4 -8.943236 0.509204 3954.350545 17.155932 19299.963314 0.00001420 up 8.060e-05
4400/1 -8.828629 0.561962 4364.059740 17.791907 8982.973566 0.00001388 up 1.170e-04
500/1 -10.062488 0.064038 497.300858 12.449207 488.930243 0.00000012 up 1.070e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/c20f7ce4-9835-4bb4-8250-6e0ddd7e096a/ZrN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c20f7ce4-9835-4bb4-8250-6e0ddd7e096a/ZrN/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 8
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 | 1 | 3 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3519.03 K
Uncertainty = 106.65 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/c20f7ce4-9835-4bb4-8250-6e0ddd7e096a/ZrN/Dir_lammps/cost_table.out
Collected 75 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 18
Total log files (incl. subruns) = 75
Total wall time = 56:56:02
Total seconds = 204962
Total GPU hours = 56.93
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3519.032902409425
STD_LMP = 106.64983882045239
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.52341833
PBE_energy_eV_per_atom = -9.60974178
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -9.04505063
PBE_energy_eV_per_atom = -9.13163403
DH_LMP_raw_PBE = 0.47836770 eV/atom
DH_LMP_PBE = 0.39681733 eV/atom
DH_PBE = 0.39655738 eV/atom
Cp_solid_PBE = 2.29595278e-04 eV/atom/K
Cp_liquid_PBE = 2.80094539e-04 eV/atom/K
Cp_avg_PBE = 2.54844909e-04 eV/atom/K
DeltaT_PBE = 320.00 K
DH_raw_PBE = 0.47810775 eV/atom
MT_PBE = 3516.72762772 K
Zr1 N1 1.0 2.8098903100000001 0.0000000000000000 1.6222919700000000 0.9366297700000000 2.6491899399999999 1.6222919700000000 0.0000000100000000 0.0000000100000000 3.2445808899999999 Zr N 1 1 direct 0.5000000000000000 0.5000000000000000 0.5000000000000000 Zr 0.0000000000000000 -0.0000000000000000 -0.0000000000000000 N
No output files have been received yet.