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:
0.0000000000000000 0.0000000000000000 -9.4257320000000000
0.0000000000000000 9.4257320000000000 0.0000000000000000
9.4257320000000000 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
9.426 9.426 9.426 90.000 90.000 90.000
In UNIT-cell, number of atoms: 16 16 32 total: 64
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 0.10609255599459012
0.0000000000000000 0.10609255599459012 -0.0000000000000000
-0.10609255599459012 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 16 16 32 total: 64
POSCAR_STRCT atoms = 64
Accepted radius = 11 with 64 atoms
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/projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/Dir_lammps
['C', 'N', 'Zr']
elements: ['C', 'N', 'Zr']
counts: [16, 16, 32]
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 = -9902.822880
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 17844.392200
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 3629.183514
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 = 26269.228200
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -29435.540900
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = -1969.494205
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 = 20414.373300
New scale = 1.0125
==============================
Iteration 2
Current scale = 1.0125
Pressure = -32835.259600
Step reduced to 0.005
New scale = 1.0075
==============================
Iteration 3
Current scale = 1.0075
Pressure = -8139.573031
New scale = 1.0025000000000002
==============================
Iteration 4
Current scale = 1.0025000000000002
Pressure = 20414.415770
Step reduced to 0.0025
New scale = 1.0050000000000001
==============================
Iteration 5
Current scale = 1.0050000000000001
Pressure = 5281.013665
New scale = 1.0075
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 20490.346900
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = -32996.766100
Step reduced to 0.005
New scale = 1.0125000000000002
==============================
Iteration 3
Current scale = 1.0125000000000002
Pressure = -9655.561290
New scale = 1.0075000000000003
==============================
Iteration 4
Current scale = 1.0075000000000003
Pressure = 20491.441010
Step reduced to 0.0025
New scale = 1.0100000000000002
==============================
Iteration 5
Current scale = 1.0100000000000002
Pressure = 5465.765740
New scale = 1.0125000000000002
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/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 = 6615.16 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6625.9860014973619
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: 1.0125000000000002
==============================
Iteration 1
Current scale = 1.0125000000000002
Pressure = 47978.771930
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = -5991.028070
Step reduced to 0.005
New scale = 1.0175000000000003
==============================
Iteration 3
Current scale = 1.0175000000000003
Pressure = 19136.353130
Step reduced to 0.0025
New scale = 1.0200000000000002
==============================
Iteration 4
Current scale = 1.0200000000000002
Pressure = 13891.179360
New scale = 1.0225000000000002
==============================
Iteration 5
Current scale = 1.0225000000000002
Pressure = -3217.148980
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/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 = 9752.81 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9729.9754934857610
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: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = 44218.416120
New scale = 1.0325000000000002
==============================
Iteration 2
Current scale = 1.0325000000000002
Pressure = 8031.328964
New scale = 1.0425000000000002
==============================
Iteration 3
Current scale = 1.0425000000000002
Pressure = -14692.370361
Step reduced to 0.005
New scale = 1.0375000000000003
==============================
Iteration 4
Current scale = 1.0375000000000003
Pressure = -11768.886839
New scale = 1.0325000000000004
==============================
Iteration 5
Current scale = 1.0325000000000004
Pressure = 11983.389210
Step reduced to 0.0025
New scale = 1.0350000000000004
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/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 = 12755.30 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12780.134408598664
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: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 52968.199684
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = 54678.624300
New scale = 1.0550000000000004
==============================
Iteration 3
Current scale = 1.0550000000000004
Pressure = -2951.789170
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/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 = 17751.40 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17732.631070574393
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: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = -24016.896640
Step reduced to 0.005
New scale = 1.0500000000000005
==============================
Iteration 2
Current scale = 1.0500000000000005
Pressure = -34462.947880
New scale = 1.0450000000000006
==============================
Iteration 3
Current scale = 1.0450000000000006
Pressure = -22354.606540
New scale = 1.0400000000000007
==============================
Iteration 4
Current scale = 1.0400000000000007
Pressure = 25171.417700
Step reduced to 0.0025
New scale = 1.0425000000000006
==============================
Iteration 5
Current scale = 1.0425000000000006
Pressure = 5350.967340
New scale = 1.0450000000000006
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/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 = 16705.56 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4146.5076458124995 16688.457673336547
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: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = -55.089960
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = 29852.147160
New scale = 1.0550000000000006
==============================
Iteration 2
Current scale = 1.0550000000000006
Pressure = -20425.834250
Step reduced to 0.005
New scale = 1.0500000000000007
==============================
Iteration 3
Current scale = 1.0500000000000007
Pressure = -18732.517970
New scale = 1.0450000000000008
==============================
Iteration 4
Current scale = 1.0450000000000008
Pressure = 9900.262330
Step reduced to 0.0025
New scale = 1.0475000000000008
==============================
Iteration 5
Current scale = 1.0475000000000008
Pressure = 3982.972780
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 = -17445.017700
Step reduced to 0.005
New scale = 1.0425000000000009
==============================
Iteration 2
Current scale = 1.0425000000000009
Pressure = 27416.129600
Step reduced to 0.0025
New scale = 1.0450000000000008
==============================
Iteration 3
Current scale = 1.0450000000000008
Pressure = 21706.260260
New scale = 1.0475000000000008
==============================
Iteration 4
Current scale = 1.0475000000000008
Pressure = 33464.672100
New scale = 1.0500000000000007
==============================
Iteration 5
Current scale = 1.0500000000000007
Pressure = -20908.365603
Step reduced to 0.00125
New scale = 1.0487500000000007
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: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = -7153.443690
Step reduced to 0.005
New scale = 1.0500000000000005
==============================
Iteration 2
Current scale = 1.0500000000000005
Pressure = 10686.516100
Step reduced to 0.0025
New scale = 1.0525000000000004
==============================
Iteration 3
Current scale = 1.0525000000000004
Pressure = 7250.321807
New scale = 1.0550000000000004
==============================
Iteration 4
Current scale = 1.0550000000000004
Pressure = 19743.149800
New scale = 1.0575000000000003
==============================
Iteration 5
Current scale = 1.0575000000000003
Pressure = -15915.248950
Step reduced to 0.00125
New scale = 1.0562500000000004
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1200 ...
Using scale from current temperature folder: 1.0562500000000004
==============================
Iteration 1
Current scale = 1.0562500000000004
Pressure = -19140.994440
Step reduced to 0.005
New scale = 1.0512500000000005
==============================
Iteration 2
Current scale = 1.0512500000000005
Pressure = 13567.659680
Step reduced to 0.0025
New scale = 1.0537500000000004
==============================
Iteration 3
Current scale = 1.0537500000000004
Pressure = 15984.376340
New scale = 1.0562500000000004
==============================
Iteration 4
Current scale = 1.0562500000000004
Pressure = 27414.457900
New scale = 1.0587500000000003
==============================
Iteration 5
Current scale = 1.0587500000000003
Pressure = 6934.639712
New scale = 1.0612500000000002
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1300 ...
Using scale from current temperature folder: 1.0612500000000002
==============================
Iteration 1
Current scale = 1.0612500000000002
Pressure = -479.491162
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 13
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 | 4 | 0 | 4
4400 | 3 | 1 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4418.19 K
Uncertainty = 10979.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4418.1949497268688 10994.594335246913
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 3 1 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: 1.0612500000000002
==============================
Iteration 1
Current scale = 1.0612500000000002
Pressure = 47295.406500
New scale = 1.0712500000000003
==============================
Iteration 2
Current scale = 1.0712500000000003
Pressure = 39377.298000
New scale = 1.0812500000000003
==============================
Iteration 3
Current scale = 1.0812500000000003
Pressure = 9280.662380
New scale = 1.0912500000000003
==============================
Iteration 4
Current scale = 1.0912500000000003
Pressure = -4561.986240
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 13
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 | 4 | 0 | 4
4400 | 3 | 1 | 4
5000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4420.49 K
Uncertainty = 14110.67 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4420.4903335631188 14124.300967823967
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 3 1 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: 1.0912500000000003
==============================
Iteration 1
Current scale = 1.0912500000000003
Pressure = 12949.099410
New scale = 1.1012500000000003
==============================
Iteration 2
Current scale = 1.1012500000000003
Pressure = -8176.712081
Step reduced to 0.005
New scale = 1.0962500000000004
==============================
Iteration 3
Current scale = 1.0962500000000004
Pressure = -6432.277160
New scale = 1.0912500000000005
==============================
Iteration 4
Current scale = 1.0912500000000005
Pressure = -17048.001382
New scale = 1.0862500000000006
==============================
Iteration 5
Current scale = 1.0862500000000006
Pressure = 11258.498800
Step reduced to 0.0025
New scale = 1.0887500000000006
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 5000 1200 ...
Using scale from current temperature folder: 1.0887500000000006
==============================
Iteration 1
Current scale = 1.0887500000000006
Pressure = 7761.223054
New scale = 1.0987500000000006
==============================
Iteration 2
Current scale = 1.0987500000000006
Pressure = 3009.591392
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 5000 1300 ...
Using scale from current temperature folder: 1.0987500000000006
==============================
Iteration 1
Current scale = 1.0987500000000006
Pressure = -1468.258559
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/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 5
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 | 3 | 1 | 4
5000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4542.39 K
Uncertainty = 197.12 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4542.5154648376238 196.94492053951322
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 3 1 4
5000 0 4 4
current fit
1 4542.5154648376238 196.94492053951322
possibilities:
current fit
0 4542.5154648376238 196.94492053951322
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 -9.829766 0.128675 1003.314178 13.062210 -571.297734 -0.00000060 down 1.740e-09
1500/1 -9.758746 0.191450 1492.784905 13.233525 -1715.684106 0.00000128 up 2.850e-09
2000/1 -9.686332 0.253817 1979.077300 13.403827 -844.533825 0.00000086 up 8.790e-09
2800/1 -9.524075 0.366126 2854.778765 13.814264 1129.013825 -0.00000209 down 4.480e-08
3600/1 -9.381073 0.472425 3683.616910 14.251620 -5607.291581 -0.00000481 down 8.030e-08
4000/1 -9.304446 0.516943 4030.735175 14.391980 7464.895957 -0.00000693 down 3.850e-08
4000/2 -9.295572 0.520143 4055.685755 14.503965 -1958.624170 -0.00001708 down 2.740e-07
4000/3 -9.244654 0.503740 3927.789755 14.650346 -8787.580291 -0.00001243 down 8.490e-08
4000/4 -9.287811 0.515895 4022.563460 14.548424 -6375.760733 -0.00001638 down 8.670e-08
4400/1 -8.588899 0.556423 4338.573375 16.327361 39702.525515 0.00005898 up 7.660e-05
4400/2 -9.009722 0.564524 4401.739075 15.232204 10520.772902 0.00000846 up 7.030e-08
4400/3 -9.021291 0.572153 4461.220000 15.549615 -19557.243467 -0.00001276 down 2.760e-07
4400/4 -8.914012 0.563162 4391.116170 15.834622 -3501.971780 0.00000004 up 3.580e-07
500/1 -9.895019 0.063660 496.373208 12.890495 157.420977 0.00000026 up 1.540e-09
5000/1 -8.358345 0.629552 4908.776460 18.154264 11615.970822 0.00001358 up 1.110e-04
5000/2 -8.387224 0.642784 5011.950245 18.169926 10472.365685 0.00000150 up 1.510e-04
5000/3 -8.374789 0.631567 4924.485960 18.223260 7969.138990 0.00000479 up 1.500e-04
5000/4 -8.357224 0.637399 4969.964525 18.278171 13016.901948 0.00000812 up 1.600e-04
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 5
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 | 3 | 1 | 4
5000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4542.05 K
Uncertainty = 196.73 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/Dir_lammps/cost_table.out
Collected 86 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 18
Total log files (incl. subruns) = 86
Total wall time = 9:42:59
Total seconds = 34979
Total GPU hours = 9.72
====================================
/projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/Dir_lammps
['C', 'N', 'Zr']
elements: ['C', 'N', 'Zr']
counts: [16, 16, 32]
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/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 5
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 | 3 | 1 | 4
5000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4542.38 K
Uncertainty = 195.16 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4541.6328824713291 196.98227564872613
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 3 1 4
5000 0 4 4
current fit
1 4541.6328824713291 196.98227564872613
possibilities:
current fit
0 4541.6328824713291 196.98227564872613
possibilities:
=== 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 4700.0000000000000 K
next job: 8 MD duplicate(s) at 4400.0000000000000 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
4700, 4700, 4
Adaptive temp step = 100
4700
Start running job (temp, id) 4700 1000 ...
Using closest available scale or default: 1.0612500000000002
==============================
Iteration 1
Current scale = 1.0612500000000002
Pressure = 7906.110090
New scale = 1.0712500000000003
==============================
Iteration 2
Current scale = 1.0712500000000003
Pressure = -3835.566291
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4700 1100 ...
Using scale from current temperature folder: 1.0712500000000003
==============================
Iteration 1
Current scale = 1.0712500000000003
Pressure = 231.625960
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4700 1200 ...
Using scale from current temperature folder: 1.0712500000000003
==============================
Iteration 1
Current scale = 1.0712500000000003
Pressure = -26044.295940
Step reduced to 0.005
New scale = 1.0662500000000004
==============================
Iteration 2
Current scale = 1.0662500000000004
Pressure = 2725.376520
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4700 1300 ...
Using scale from current temperature folder: 1.0662500000000004
==============================
Iteration 1
Current scale = 1.0662500000000004
Pressure = -17938.566510
Step reduced to 0.005
New scale = 1.0612500000000005
==============================
Iteration 2
Current scale = 1.0612500000000005
Pressure = -5267.167810
New scale = 1.0562500000000006
==============================
Iteration 3
Current scale = 1.0562500000000006
Pressure = 31010.844100
Step reduced to 0.0025
New scale = 1.0587500000000005
==============================
Iteration 4
Current scale = 1.0587500000000005
Pressure = 43224.997300
New scale = 1.0612500000000005
==============================
Iteration 5
Current scale = 1.0612500000000005
Pressure = 9943.553050
New scale = 1.0637500000000004
Now running full trajectory...
Completed!
==============================
4400, 4400, 8
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1400 ...
Using scale from current temperature folder: 1.0612500000000002
==============================
Iteration 1
Current scale = 1.0612500000000002
Pressure = -8532.305630
Step reduced to 0.005
New scale = 1.0562500000000004
==============================
Iteration 2
Current scale = 1.0562500000000004
Pressure = 24694.539530
Step reduced to 0.0025
New scale = 1.0587500000000003
==============================
Iteration 3
Current scale = 1.0587500000000003
Pressure = 255.335810
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1500 ...
Using scale from current temperature folder: 1.0587500000000003
==============================
Iteration 1
Current scale = 1.0587500000000003
Pressure = 15005.437820
New scale = 1.0687500000000003
==============================
Iteration 2
Current scale = 1.0687500000000003
Pressure = -27120.681305
Step reduced to 0.005
New scale = 1.0637500000000004
==============================
Iteration 3
Current scale = 1.0637500000000004
Pressure = -1931.108660
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1600 ...
Using scale from current temperature folder: 1.0637500000000004
==============================
Iteration 1
Current scale = 1.0637500000000004
Pressure = -15088.582420
Step reduced to 0.005
New scale = 1.0587500000000005
==============================
Iteration 2
Current scale = 1.0587500000000005
Pressure = -25225.610640
New scale = 1.0537500000000006
==============================
Iteration 3
Current scale = 1.0537500000000006
Pressure = 782.445780
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1700 ...
Using scale from current temperature folder: 1.0537500000000006
==============================
Iteration 1
Current scale = 1.0537500000000006
Pressure = 21925.219900
New scale = 1.0637500000000006
==============================
Iteration 2
Current scale = 1.0637500000000006
Pressure = -27600.278350
Step reduced to 0.005
New scale = 1.0587500000000007
==============================
Iteration 3
Current scale = 1.0587500000000007
Pressure = -18620.088440
New scale = 1.0537500000000009
==============================
Iteration 4
Current scale = 1.0537500000000009
Pressure = 16646.870070
Step reduced to 0.0025
New scale = 1.0562500000000008
==============================
Iteration 5
Current scale = 1.0562500000000008
Pressure = 5034.325730
New scale = 1.0587500000000007
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/Dir_lammps/summary.out
Collected 26 folders
Wrote phase_pred.csv
Label counts:
solid = 17
liquid = 9
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 | 7 | 1 | 8
4700 | 0 | 4 | 4
5000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4489.25 K
Uncertainty = 66.42 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4489.9818853098595 66.724195661379682
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 7 1 8
4700 0 4 4
5000 0 4 4
current fit
1 4489.9818853098595 66.724195661379682
possibilities:
current fit
0 4489.9818853098595 66.724195661379682
possibilities:
=== 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 4700.0000000000000 K
next job: 4 MD duplicate(s) at 4550.0000000000000 K
next job: 16 MD duplicate(s) at 4400.0000000000000 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
4700, 4700, 4
Adaptive temp step = 100
4700
4550, 4550, 4
Adaptive temp step = 100
4550
Start running job (temp, id) 4550 1000 ...
Using closest available scale or default: 1.0637500000000004
==============================
Iteration 1
Current scale = 1.0637500000000004
Pressure = -3865.162270
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4550 1100 ...
Using scale from current temperature folder: 1.0637500000000004
==============================
Iteration 1
Current scale = 1.0637500000000004
Pressure = -7997.099540
Step reduced to 0.005
New scale = 1.0587500000000005
==============================
Iteration 2
Current scale = 1.0587500000000005
Pressure = -11167.783220
New scale = 1.0537500000000006
==============================
Iteration 3
Current scale = 1.0537500000000006
Pressure = -98.998609
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4550 1200 ...
Using scale from current temperature folder: 1.0537500000000006
==============================
Iteration 1
Current scale = 1.0537500000000006
Pressure = 3197.422230
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4550 1300 ...
Using scale from current temperature folder: 1.0537500000000006
==============================
Iteration 1
Current scale = 1.0537500000000006
Pressure = 28005.899800
New scale = 1.0637500000000006
==============================
Iteration 2
Current scale = 1.0637500000000006
Pressure = -3405.921390
Converged!
Now running full trajectory...
Completed!
==============================
4400, 4400, 16
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1800 ...
Using scale from current temperature folder: 1.0587500000000007
==============================
Iteration 1
Current scale = 1.0587500000000007
Pressure = 28492.504900
New scale = 1.0687500000000008
==============================
Iteration 2
Current scale = 1.0687500000000008
Pressure = -21399.548840
Step reduced to 0.005
New scale = 1.0637500000000009
==============================
Iteration 3
Current scale = 1.0637500000000009
Pressure = -38452.267740
New scale = 1.058750000000001
==============================
Iteration 4
Current scale = 1.058750000000001
Pressure = -9695.523170
New scale = 1.053750000000001
==============================
Iteration 5
Current scale = 1.053750000000001
Pressure = -13083.251300
New scale = 1.0487500000000012
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1900 ...
Using scale from current temperature folder: 1.0487500000000012
==============================
Iteration 1
Current scale = 1.0487500000000012
Pressure = 48064.922900
New scale = 1.0587500000000012
==============================
Iteration 2
Current scale = 1.0587500000000012
Pressure = 19811.383500
New scale = 1.0687500000000012
==============================
Iteration 3
Current scale = 1.0687500000000012
Pressure = 2865.129650
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 2000 ...
Using scale from current temperature folder: 1.0687500000000012
==============================
Iteration 1
Current scale = 1.0687500000000012
Pressure = -16141.991539
Step reduced to 0.005
New scale = 1.0637500000000013
==============================
Iteration 2
Current scale = 1.0637500000000013
Pressure = -8532.994609
New scale = 1.0587500000000014
==============================
Iteration 3
Current scale = 1.0587500000000014
Pressure = 11207.830583
Step reduced to 0.0025
New scale = 1.0612500000000014
==============================
Iteration 4
Current scale = 1.0612500000000014
Pressure = -7575.013820
Step reduced to 0.00125
New scale = 1.0600000000000014
==============================
Iteration 5
Current scale = 1.0600000000000014
Pressure = -3125.220310
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 2100 ...
Using scale from current temperature folder: 1.0600000000000014
==============================
Iteration 1
Current scale = 1.0600000000000014
Pressure = 8148.245707
New scale = 1.0700000000000014
==============================
Iteration 2
Current scale = 1.0700000000000014
Pressure = -12103.979820
Step reduced to 0.005
New scale = 1.0650000000000015
==============================
Iteration 3
Current scale = 1.0650000000000015
Pressure = -22880.639240
New scale = 1.0600000000000016
==============================
Iteration 4
Current scale = 1.0600000000000016
Pressure = -25548.126624
New scale = 1.0550000000000017
==============================
Iteration 5
Current scale = 1.0550000000000017
Pressure = 3380.351530
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 2200 ...
Using scale from current temperature folder: 1.0550000000000017
==============================
Iteration 1
Current scale = 1.0550000000000017
Pressure = 15693.731080
New scale = 1.0650000000000017
==============================
Iteration 2
Current scale = 1.0650000000000017
Pressure = -15108.151910
Step reduced to 0.005
New scale = 1.0600000000000018
==============================
Iteration 3
Current scale = 1.0600000000000018
Pressure = 31450.009900
Step reduced to 0.0025
New scale = 1.0625000000000018
==============================
Iteration 4
Current scale = 1.0625000000000018
Pressure = -2847.444017
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 2300 ...
Using scale from current temperature folder: 1.0625000000000018
==============================
Iteration 1
Current scale = 1.0625000000000018
Pressure = -16686.016240
Step reduced to 0.005
New scale = 1.0575000000000019
==============================
Iteration 2
Current scale = 1.0575000000000019
Pressure = 4236.498000
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 2400 ...
Using scale from current temperature folder: 1.0575000000000019
==============================
Iteration 1
Current scale = 1.0575000000000019
Pressure = 18807.219330
New scale = 1.067500000000002
==============================
Iteration 2
Current scale = 1.067500000000002
Pressure = 10936.521400
New scale = 1.077500000000002
==============================
Iteration 3
Current scale = 1.077500000000002
Pressure = -14723.497490
Step reduced to 0.005
New scale = 1.072500000000002
==============================
Iteration 4
Current scale = 1.072500000000002
Pressure = -25166.461430
New scale = 1.0675000000000021
==============================
Iteration 5
Current scale = 1.0675000000000021
Pressure = -7097.151070
New scale = 1.0625000000000022
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 2500 ...
Using scale from current temperature folder: 1.0625000000000022
==============================
Iteration 1
Current scale = 1.0625000000000022
Pressure = 8196.728650
New scale = 1.0725000000000022
==============================
Iteration 2
Current scale = 1.0725000000000022
Pressure = -16443.073190
Step reduced to 0.005
New scale = 1.0675000000000023
==============================
Iteration 3
Current scale = 1.0675000000000023
Pressure = 8249.118595
Step reduced to 0.0025
New scale = 1.0700000000000023
==============================
Iteration 4
Current scale = 1.0700000000000023
Pressure = -10725.873320
Step reduced to 0.00125
New scale = 1.0687500000000023
==============================
Iteration 5
Current scale = 1.0687500000000023
Pressure = -42633.663900
New scale = 1.0675000000000023
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/Dir_lammps/summary.out
Collected 38 folders
Wrote phase_pred.csv
Label counts:
solid = 21
liquid = 17
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 | 11 | 5 | 16
4550 | 0 | 4 | 4
4700 | 0 | 4 | 4
5000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4426.69 K
Uncertainty = 28.89 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4426.6018465632023 28.779493623455146
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 11 5 16
4550 0 4 4
4700 0 4 4
5000 0 4 4
current fit
1 4426.6018465632023 28.779493623455146
possibilities:
current fit
0 4426.6018465632023 28.779493623455146
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 -9.829766 0.128675 1003.314178 13.062210 -571.297734 -0.00000060 down 1.740e-09
1500/1 -9.758746 0.191450 1492.784905 13.233525 -1715.684106 0.00000128 up 2.850e-09
2000/1 -9.686332 0.253817 1979.077300 13.403827 -844.533825 0.00000086 up 8.790e-09
2800/1 -9.524075 0.366126 2854.778765 13.814264 1129.013825 -0.00000209 down 4.480e-08
3600/1 -9.381073 0.472425 3683.616910 14.251620 -5607.291581 -0.00000481 down 8.030e-08
4000/1 -9.304446 0.516943 4030.735175 14.391980 7464.895957 -0.00000693 down 3.850e-08
4000/2 -9.295572 0.520143 4055.685755 14.503965 -1958.624170 -0.00001708 down 2.740e-07
4000/3 -9.244654 0.503740 3927.789755 14.650346 -8787.580291 -0.00001243 down 8.490e-08
4000/4 -9.287811 0.515895 4022.563460 14.548424 -6375.760733 -0.00001638 down 8.670e-08
4400/1 -8.588899 0.556423 4338.573375 16.327361 39702.525515 0.00005898 up 7.660e-05
4400/10 -8.487486 0.546744 4263.101815 17.201182 19668.039935 0.00001987 up 1.120e-04
4400/11 -8.954657 0.555080 4328.101155 15.716350 -10833.679210 -0.00000475 down 3.710e-07
4400/12 -8.856805 0.557751 4348.925015 15.761252 14046.602741 0.00001912 up 1.020e-06
4400/13 -8.585734 0.556134 4336.319100 16.279609 42867.721150 0.00005646 up 5.610e-05
4400/14 -8.768382 0.556169 4336.592140 15.862798 29097.078740 0.00003223 up 7.750e-06
4400/15 -8.988418 0.561107 4375.096460 15.436292 -326.888851 0.00000063 up 2.530e-07
4400/16 -8.748074 0.559447 4362.146875 16.062323 20769.174415 0.00002599 up 1.350e-05
4400/2 -9.009722 0.564524 4401.739075 15.232204 10520.772902 0.00000846 up 7.030e-08
4400/3 -9.021291 0.572153 4461.220000 15.549615 -19557.243467 -0.00001276 down 2.760e-07
4400/4 -8.914012 0.563162 4391.116170 15.834622 -3501.971780 0.00000004 up 3.580e-07
4400/5 -8.886382 0.562147 4383.204125 15.812478 152.073358 0.00001173 up 3.850e-07
4400/6 -9.074883 0.561407 4377.430755 15.231264 -4773.311402 -0.00000669 down 4.200e-07
4400/7 -8.929712 0.562300 4384.399015 15.795125 -5887.490240 -0.00000249 down 7.600e-07
4400/8 -8.892078 0.552560 4308.453315 15.719775 6131.799325 0.00002052 up 1.810e-06
4400/9 -9.054578 0.564579 4402.168535 15.206328 3225.635585 0.00000629 up 4.660e-07
4550/1 -8.513508 0.584618 4558.416650 16.697034 34270.556310 0.00004817 up 1.060e-04
4550/2 -8.677016 0.546913 4264.416300 15.856099 45584.213950 0.00006091 up 3.510e-05
4550/3 -8.531141 0.584207 4555.211765 16.629523 39091.291250 0.00006341 up 6.640e-05
4550/4 -8.505548 0.577745 4504.826190 17.056575 24736.973590 0.00002906 up 8.580e-05
4700/1 -8.442978 0.586893 4576.156700 17.558812 16942.996295 0.00001091 up 1.220e-04
4700/2 -8.454016 0.601135 4687.204890 17.371618 22974.875157 0.00001540 up 1.070e-04
4700/3 -8.484556 0.605371 4720.234245 17.226789 19969.204849 0.00001360 up 1.470e-04
4700/4 -8.473761 0.596692 4652.556220 17.123939 25869.289400 0.00002975 up 1.180e-04
500/1 -9.895019 0.063660 496.373208 12.890495 157.420977 0.00000026 up 1.540e-09
5000/1 -8.358345 0.629552 4908.776460 18.154264 11615.970822 0.00001358 up 1.110e-04
5000/2 -8.387224 0.642784 5011.950245 18.169926 10472.365685 0.00000150 up 1.510e-04
5000/3 -8.374789 0.631567 4924.485960 18.223260 7969.138990 0.00000479 up 1.500e-04
5000/4 -8.357224 0.637399 4969.964525 18.278171 13016.901948 0.00000812 up 1.600e-04
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/Dir_lammps/summary.out
Collected 38 folders
Wrote phase_pred.csv
Label counts:
solid = 21
liquid = 17
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 | 11 | 5 | 16
4550 | 0 | 4 | 4
4700 | 0 | 4 | 4
5000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4426.70 K
Uncertainty = 28.92 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/Dir_lammps/cost_table.out
Collected 171 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 38
Total log files (incl. subruns) = 171
Total wall time = 21:21:10
Total seconds = 76870
Total GPU hours = 21.35
====================================
=== PBE correction ===
N rows with PBE energy = 20
MT_LMP = 4426.699128253415
STD_LMP = 28.923772012330414
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.04909391
PBE_energy_eV_per_atom = -9.17448663
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.61857297
PBE_energy_eV_per_atom = -8.77159588
DH_LMP_raw_PBE = 0.43052094 eV/atom
DH_LMP_PBE = 0.39760383 eV/atom
DH_PBE = 0.36997365 eV/atom
Cp_solid_PBE = 2.09814659e-04 eV/atom/K
Cp_liquid_PBE = 4.07381034e-04 eV/atom/K
Cp_avg_PBE = 3.08597847e-04 eV/atom/K
DeltaT_PBE = 106.67 K
DH_raw_PBE = 0.40289075 eV/atom
MT_PBE = 4119.08008232 K
title 1. 0.000000000 0.000000000 -9.425732000 0.000000000 -9.425732000 0.000000000 -9.425732000 0.000000000 0.000000000 C N Zr 16 16 32 Cartesian -7.069299000 -7.069299000 -7.069299000 C -7.069299000 -9.425732000 -9.425732000 C -7.069299000 -2.356433000 -7.069299000 C -7.069299000 -7.069299000 -2.356433000 C -4.712866000 -7.069299000 -9.425732000 C -9.425732000 -7.069299000 -9.425732000 C -4.712866000 -9.425732000 -2.356433000 C -4.712866000 -2.356433000 -9.425732000 C -2.356433000 -9.425732000 -4.712866000 C -2.356433000 -4.712866000 -9.425732000 C -9.425732000 -9.425732000 -2.356433000 C -9.425732000 -2.356433000 -9.425732000 C -7.069299000 -4.712866000 -4.712866000 C -7.069299000 -2.356433000 -2.356433000 C -4.712866000 -4.712866000 -2.356433000 C -9.425732000 -4.712866000 -2.356433000 C -7.069299000 -9.425732000 -4.712866000 N -4.712866000 -9.425732000 -7.069299000 N -9.425732000 -9.425732000 -7.069299000 N -7.069299000 -4.712866000 -9.425732000 N -2.356433000 -9.425732000 -9.425732000 N -4.712866000 -4.712866000 -7.069299000 N -4.712866000 -7.069299000 -4.712866000 N -2.356433000 -7.069299000 -7.069299000 N -2.356433000 -2.356433000 -7.069299000 N -2.356433000 -7.069299000 -2.356433000 N -9.425732000 -4.712866000 -7.069299000 N -9.425732000 -7.069299000 -4.712866000 N -4.712866000 -2.356433000 -4.712866000 N -2.356433000 -4.712866000 -4.712866000 N -2.356433000 -2.356433000 -2.356433000 N -9.425732000 -2.356433000 -4.712866000 N -7.069299000 -9.425732000 -7.069299000 Zr -7.069299000 -7.069299000 -9.425732000 Zr -4.712866000 -9.425732000 -9.425732000 Zr -4.712866000 -7.069299000 -7.069299000 Zr -2.356433000 -9.425732000 -7.069299000 Zr -2.356433000 -7.069299000 -9.425732000 Zr -9.425732000 -9.425732000 -9.425732000 Zr -9.425732000 -7.069299000 -7.069299000 Zr -7.069299000 -4.712866000 -7.069299000 Zr -7.069299000 -2.356433000 -9.425732000 Zr -4.712866000 -4.712866000 -9.425732000 Zr -4.712866000 -2.356433000 -7.069299000 Zr -2.356433000 -4.712866000 -7.069299000 Zr -2.356433000 -2.356433000 -9.425732000 Zr -9.425732000 -4.712866000 -9.425732000 Zr -9.425732000 -2.356433000 -7.069299000 Zr -7.069299000 -9.425732000 -2.356433000 Zr -7.069299000 -7.069299000 -4.712866000 Zr -4.712866000 -9.425732000 -4.712866000 Zr -4.712866000 -7.069299000 -2.356433000 Zr -2.356433000 -9.425732000 -2.356433000 Zr -2.356433000 -7.069299000 -4.712866000 Zr -9.425732000 -9.425732000 -4.712866000 Zr -9.425732000 -7.069299000 -2.356433000 Zr -7.069299000 -4.712866000 -2.356433000 Zr -7.069299000 -2.356433000 -4.712866000 Zr -4.712866000 -4.712866000 -4.712866000 Zr -4.712866000 -2.356433000 -2.356433000 Zr -2.356433000 -4.712866000 -2.356433000 Zr -2.356433000 -2.356433000 -4.712866000 Zr -9.425732000 -4.712866000 -4.712866000 Zr -9.425732000 -2.356433000 -2.356433000 Zr
No output files have been received yet.