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
====================================================================================================
/projects/bhin/hqj/sluschi_auto/bce0ed02-d80a-4d28-b198-1eceb5f641ea/C16N16Ti32/Dir_lammps
['C', 'N', 'Ti']
elements: ['C', 'N', 'Ti']
counts: [16, 16, 32]
solid atom IDs: 1:64
liquid atom IDs: 65:128
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 = -201092.855000
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = -180577.844000
New scale = 0.99
==============================
Iteration 3
Current scale = 0.99
Pressure = -159405.548000
New scale = 0.985
==============================
Iteration 4
Current scale = 0.985
Pressure = -135955.700000
New scale = 0.98
==============================
Iteration 5
Current scale = 0.98
Pressure = -109969.221000
New scale = 0.975
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.975
==============================
Iteration 1
Current scale = 0.975
Pressure = -61518.926100
Step reduced to 0.005
New scale = 0.97
==============================
Iteration 2
Current scale = 0.97
Pressure = -32043.391730
New scale = 0.965
==============================
Iteration 3
Current scale = 0.965
Pressure = 3238.651793
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 0.965
==============================
Iteration 1
Current scale = 0.965
Pressure = 55125.073800
New scale = 0.975
==============================
Iteration 2
Current scale = 0.975
Pressure = 5591.443225
New scale = 0.985
==============================
Iteration 3
Current scale = 0.985
Pressure = -70766.484000
Step reduced to 0.005
New scale = 0.98
==============================
Iteration 4
Current scale = 0.98
Pressure = -23161.570180
New scale = 0.975
==============================
Iteration 5
Current scale = 0.975
Pressure = -18080.274889
New scale = 0.97
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 0.97
==============================
Iteration 1
Current scale = 0.97
Pressure = 140402.532000
New scale = 0.98
==============================
Iteration 2
Current scale = 0.98
Pressure = 50437.867030
New scale = 0.99
==============================
Iteration 3
Current scale = 0.99
Pressure = 38520.914380
New scale = 1.0
==============================
Iteration 4
Current scale = 1.0
Pressure = 20860.110713
New scale = 1.01
==============================
Iteration 5
Current scale = 1.01
Pressure = -42422.183690
Step reduced to 0.005
New scale = 1.0050000000000001
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/bce0ed02-d80a-4d28-b198-1eceb5f641ea/C16N16Ti32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/bce0ed02-d80a-4d28-b198-1eceb5f641ea/C16N16Ti32/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 = 6626.25 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6601.9059807181102
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: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 37923.571100
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = 3760.064890
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/bce0ed02-d80a-4d28-b198-1eceb5f641ea/C16N16Ti32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/bce0ed02-d80a-4d28-b198-1eceb5f641ea/C16N16Ti32/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 = 9723.13 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9742.5565755591488
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: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 28556.747760
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 5647.837700
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = -17065.152650
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 4
Current scale = 1.0300000000000002
Pressure = -6091.003270
New scale = 1.0250000000000004
==============================
Iteration 5
Current scale = 1.0250000000000004
Pressure = 17146.106820
Step reduced to 0.0025
New scale = 1.0275000000000003
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/bce0ed02-d80a-4d28-b198-1eceb5f641ea/C16N16Ti32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/bce0ed02-d80a-4d28-b198-1eceb5f641ea/C16N16Ti32/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 = 12804.60 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12743.658291422726
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: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 39883.412800
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = 11935.951290
New scale = 1.0475000000000003
==============================
Iteration 3
Current scale = 1.0475000000000003
Pressure = -486.292450
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/bce0ed02-d80a-4d28-b198-1eceb5f641ea/C16N16Ti32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/bce0ed02-d80a-4d28-b198-1eceb5f641ea/C16N16Ti32/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 = 17734.21 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17735.263793295639
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: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = -16506.310700
Step reduced to 0.005
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = -16655.995750
New scale = 1.0375000000000005
==============================
Iteration 3
Current scale = 1.0375000000000005
Pressure = 4170.657565
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/bce0ed02-d80a-4d28-b198-1eceb5f641ea/C16N16Ti32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/bce0ed02-d80a-4d28-b198-1eceb5f641ea/C16N16Ti32/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 = 17741.69 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17738.862079562048
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: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 11552.796450
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = -32641.111560
Step reduced to 0.005
New scale = 1.0325000000000004
==============================
Iteration 3
Current scale = 1.0325000000000004
Pressure = 1848.073770
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 8610.725380
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = -14239.295740
Step reduced to 0.005
New scale = 1.0375000000000005
==============================
Iteration 3
Current scale = 1.0375000000000005
Pressure = 5461.063115
Step reduced to 0.0025
New scale = 1.0400000000000005
==============================
Iteration 4
Current scale = 1.0400000000000005
Pressure = -13681.860940
Step reduced to 0.00125
New scale = 1.0387500000000005
==============================
Iteration 5
Current scale = 1.0387500000000005
Pressure = -7292.776195
New scale = 1.0375000000000005
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = 3842.484360
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: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = -12309.754320
Step reduced to 0.005
New scale = 1.0325000000000006
==============================
Iteration 2
Current scale = 1.0325000000000006
Pressure = 9259.181670
Step reduced to 0.0025
New scale = 1.0350000000000006
==============================
Iteration 3
Current scale = 1.0350000000000006
Pressure = 5178.462780
New scale = 1.0375000000000005
==============================
Iteration 4
Current scale = 1.0375000000000005
Pressure = 4079.983351
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = 11678.596810
New scale = 1.0475000000000005
==============================
Iteration 2
Current scale = 1.0475000000000005
Pressure = 1299.086880
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = -8129.289590
Step reduced to 0.005
New scale = 1.0425000000000006
==============================
Iteration 2
Current scale = 1.0425000000000006
Pressure = -7002.518980
New scale = 1.0375000000000008
==============================
Iteration 3
Current scale = 1.0375000000000008
Pressure = 4434.444523
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/bce0ed02-d80a-4d28-b198-1eceb5f641ea/C16N16Ti32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/bce0ed02-d80a-4d28-b198-1eceb5f641ea/C16N16Ti32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
3600 | 1 | 3 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3236.60 K
Uncertainty = 407.81 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3234.9680114582361 408.28212656080950
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 3 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: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = -20623.784050
Step reduced to 0.005
New scale = 1.0325000000000006
==============================
Iteration 2
Current scale = 1.0325000000000006
Pressure = -16820.052170
New scale = 1.0275000000000007
==============================
Iteration 3
Current scale = 1.0275000000000007
Pressure = -18785.618730
New scale = 1.0225000000000009
==============================
Iteration 4
Current scale = 1.0225000000000009
Pressure = -4893.957280
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 /projects/bhin/hqj/sluschi_auto/bce0ed02-d80a-4d28-b198-1eceb5f641ea/C16N16Ti32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/bce0ed02-d80a-4d28-b198-1eceb5f641ea/C16N16Ti32/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
3200 | 0 | 1 | 1
3600 | 1 | 3 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2945.45 K
Uncertainty = 450.09 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2943.4000604820112 451.59607538056849
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 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 2800.0000000000000 K
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 4000.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = -7629.857410
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 2
Current scale = 1.0100000000000002
Pressure = 27596.733140
Step reduced to 0.0025
New scale = 1.0125000000000002
==============================
Iteration 3
Current scale = 1.0125000000000002
Pressure = 1443.272990
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0125000000000002
==============================
Iteration 1
Current scale = 1.0125000000000002
Pressure = 983.563010
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0125000000000002
==============================
Iteration 1
Current scale = 1.0125000000000002
Pressure = 25841.468430
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = -23711.838800
Step reduced to 0.005
New scale = 1.0175000000000003
==============================
Iteration 3
Current scale = 1.0175000000000003
Pressure = -266.276090
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0225000000000009
==============================
Iteration 1
Current scale = 1.0225000000000009
Pressure = 8185.672938
New scale = 1.0325000000000009
==============================
Iteration 2
Current scale = 1.0325000000000009
Pressure = -18288.693830
Step reduced to 0.005
New scale = 1.027500000000001
==============================
Iteration 3
Current scale = 1.027500000000001
Pressure = 4436.597700
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.027500000000001
==============================
Iteration 1
Current scale = 1.027500000000001
Pressure = -10721.867930
Step reduced to 0.005
New scale = 1.022500000000001
==============================
Iteration 2
Current scale = 1.022500000000001
Pressure = -853.087520
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.022500000000001
==============================
Iteration 1
Current scale = 1.022500000000001
Pressure = -302.100050
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Wrote /projects/bhin/hqj/sluschi_auto/bce0ed02-d80a-4d28-b198-1eceb5f641ea/C16N16Ti32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/bce0ed02-d80a-4d28-b198-1eceb5f641ea/C16N16Ti32/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
3200 | 3 | 1 | 4
3600 | 1 | 3 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3387.42 K
Uncertainty = 158.03 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3386.6695931632798 157.23914268445822
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 3 1 4
3600 1 3 4
4000 0 4 4
4400 0 1 1
current fit
1 3386.6695931632798 157.23914268445822
possibilities:
current fit
1 3386.2428089167661 157.14390378037956
possibilities:
500.00000000000000 2 0 2
1 3385.7579334637248 157.67928451941881
1000.0000000000000 2 0 2
1 3385.5759265829074 157.22131692695285
1000.0000000000000 2 0 2
1 3386.0071541774978 157.39855230697708
1500.0000000000000 2 0 2
1 3386.2777351727932 156.56048493119434
1500.0000000000000 2 0 2
1 3386.4156056258280 157.29461629566933
2000.0000000000000 2 0 2
1 3387.0786293694227 155.60833708809309
2000.0000000000000 2 0 2
1 3386.5372640064393 156.25016553371125
2800.0000000000000 8 0 8
1 3402.0103735467233 136.64468577106501
2800.0000000000000 7 1 8
1 3344.5618835519749 227.93096393700137
3200.0000000000000 6 2 8
1 3395.6179825635791 140.18936083606968
3200.0000000000000 5 3 8
1 3324.9863468961294 151.99774651649500
3600.0000000000000 2 6 8
1 3377.4597910185166 138.13734117309511
3600.0000000000000 3 5 8
1 3451.6114613984359 164.17445957189088
4000.0000000000000 0 8 8
1 3363.2710968569650 130.83929123036489
4000.0000000000000 1 7 8
1 3422.3757565564974 183.34673141936290
4400.0000000000000 0 2 2
1 3381.2196927570330 149.73955828737104
750.00000000000000 4 0 4
1 3385.2497664776097 156.85520673079677
1250.0000000000000 4 0 4
1 3385.6514756054808 157.92846930253032
1750.0000000000000 4 0 4
1 3386.8479541914840 155.95119138690512
2400.0000000000000 4 0 4
1 3391.0651045193690 148.02587414203396
3000.0000000000000 3 1 4
1 3358.2411807972430 170.48988053500051
3400.0000000000000 2 2 4
1 3391.3262596966160 135.45568828700559
3800.0000000000000 0 4 4
1 3349.3140762626772 125.04861644739618
4200.0000000000000 0 4 4
1 3369.8841525704174 135.11385170123756
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
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 3800.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
3800, 3800, 4
Adaptive temp step = 100
3800
Start running job (temp, id) 3800 1000 ...
Using closest available scale or default: 1.0375000000000008
==============================
Iteration 1
Current scale = 1.0375000000000008
Pressure = -7810.898701
Step reduced to 0.005
New scale = 1.0325000000000009
==============================
Iteration 2
Current scale = 1.0325000000000009
Pressure = -2567.494250
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3800 1100 ...
Using scale from current temperature folder: 1.0325000000000009
==============================
Iteration 1
Current scale = 1.0325000000000009
Pressure = 2339.345730
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3800 1200 ...
Using scale from current temperature folder: 1.0325000000000009
==============================
Iteration 1
Current scale = 1.0325000000000009
Pressure = 4214.274560
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3800 1300 ...
Using scale from current temperature folder: 1.0325000000000009
==============================
Iteration 1
Current scale = 1.0325000000000009
Pressure = 16080.858312
New scale = 1.0425000000000009
==============================
Iteration 2
Current scale = 1.0425000000000009
Pressure = 5503.069940
New scale = 1.0525000000000009
==============================
Iteration 3
Current scale = 1.0525000000000009
Pressure = -29159.076150
Step reduced to 0.005
New scale = 1.047500000000001
==============================
Iteration 4
Current scale = 1.047500000000001
Pressure = -8887.213300
New scale = 1.042500000000001
==============================
Iteration 5
Current scale = 1.042500000000001
Pressure = 8796.597380
Step reduced to 0.0025
New scale = 1.045000000000001
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/bce0ed02-d80a-4d28-b198-1eceb5f641ea/C16N16Ti32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/bce0ed02-d80a-4d28-b198-1eceb5f641ea/C16N16Ti32/Dir_lammps/summary.out
Collected 25 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 13
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 | 4 | 0 | 4
3200 | 3 | 1 | 4
3600 | 1 | 3 | 4
3800 | 0 | 4 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3349.29 K
Uncertainty = 125.05 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3348.7330301193138 125.36206749827824
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 3 1 4
3600 1 3 4
3800 0 4 4
4000 0 4 4
4400 0 1 1
current fit
1 3348.7330301193138 125.36206749827824
possibilities:
current fit
1 3348.8159561402194 125.46317835383209
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 -9.507375 0.128752 1003.910721 10.167341 -2250.902012 -0.00000037 down 1.370e-09
1500/1 -9.356144 0.191792 1495.453665 10.444306 9427.716250 -0.00000260 down 3.060e-08
2000/1 -9.361615 0.257777 2009.949795 10.234654 55791.639800 -0.00001039 down 2.800e-08
2800/1 -9.253098 0.366244 2855.695405 10.589300 30803.858515 -0.00004211 down 9.330e-08
2800/2 -9.248460 0.361446 2818.285410 10.573536 33454.000515 -0.00003928 down 6.980e-08
2800/3 -9.213984 0.363036 2830.679800 10.629594 35704.668290 -0.00003241 down 1.200e-07
2800/4 -9.211745 0.366500 2857.689775 10.612065 39854.020100 -0.00003269 down 5.470e-08
3200/1 -8.833278 0.416747 3249.479410 12.425735 -73294.841900 -0.00003778 down 5.650e-06
3200/2 -9.053689 0.423836 3304.759670 11.456926 -46502.249585 -0.00005019 down 2.300e-07
3200/3 -9.093196 0.419668 3272.257240 11.214167 -27439.838800 -0.00004525 down 3.790e-08
3200/4 -9.008861 0.414210 3229.701880 11.494796 -35935.868650 -0.00003996 down 3.840e-07
3600/1 -8.860840 0.469908 3663.994450 12.001413 -37844.524100 -0.00003038 down 3.150e-07
3600/2 -8.495772 0.456023 3555.726065 12.529312 26215.319966 0.00002279 up 4.630e-05
3600/3 -8.517980 0.462943 3609.683555 12.742042 4222.371883 0.00001121 up 2.670e-05
3600/4 -8.412402 0.468199 3650.667080 12.995089 16412.845525 0.00002011 up 1.090e-04
3800/1 -8.382053 0.485779 3787.741370 13.119614 23729.878235 0.00002668 up 8.960e-05
3800/2 -8.386067 0.475749 3709.538180 12.816295 34114.574264 0.00004088 up 8.790e-05
3800/3 -8.347847 0.489257 3814.863530 13.449050 8775.329496 0.00000696 up 1.030e-04
3800/4 -8.337545 0.472398 3683.407585 13.497120 10589.619343 0.00000511 up 1.080e-04
4000/1 -8.289909 0.503499 3925.911310 13.453476 18436.620650 0.00001734 up 1.640e-04
4000/2 -8.291221 0.521010 4062.449645 13.638328 5375.086880 0.00001151 up 1.470e-04
4000/3 -8.278191 0.508464 3964.625900 13.694189 12061.679065 0.00000997 up 1.150e-04
4000/4 -8.296250 0.505531 3941.755125 13.703368 17824.074615 0.00000689 up 1.100e-04
4400/1 -8.213287 0.559801 4364.912470 13.807147 13014.485714 0.00001128 up 1.010e-04
500/1 -9.575020 0.063563 495.616003 9.909491 28981.391425 -0.00000057 down 2.650e-10
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/bce0ed02-d80a-4d28-b198-1eceb5f641ea/C16N16Ti32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/bce0ed02-d80a-4d28-b198-1eceb5f641ea/C16N16Ti32/Dir_lammps/summary.out
Collected 25 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 13
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 | 4 | 0 | 4
3200 | 3 | 1 | 4
3600 | 1 | 3 | 4
3800 | 0 | 4 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3349.34 K
Uncertainty = 125.53 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/bce0ed02-d80a-4d28-b198-1eceb5f641ea/C16N16Ti32/Dir_lammps/cost_table.out
Collected 100 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 25
Total log files (incl. subruns) = 100
Total wall time = 15:36:28
Total seconds = 56188
Total GPU hours = 15.61
====================================
title 1. 0.000000000 0.000000000 -9.425732000 0.000000000 -9.425732000 0.000000000 -9.425732000 0.000000000 0.000000000 C N Ti 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.