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:
-8.9742068100000001 0.0000000000000000 6.5250820000000003
4.4871019199999997 -7.7718909599999995 6.5250820000000003
4.4871048900000003 7.7718909599999995 6.5250820000000003
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.096 11.096 11.096 88.926 88.926 88.926
In UNIT-cell, number of atoms: 1 2 total: 3
Inverse Matrix is:
-7.4286973855315755E-002 3.7143486927657877E-002 3.7143486927657877E-002
1.4194249091560590E-008 -6.4334414588605865E-002 6.4334400394356769E-002
5.1084926340133847E-002 5.1084926340133854E-002 5.1084926340133854E-002
In SUPER-cell, number of atoms: 54 108 total: 162
POSCAR_STRCT atoms = 162
Accepted radius = 11 with 162 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/c7c065b7-1ec2-447e-9da8-f0f31b539e80/AlB2/Dir_lammps
['Al', 'B']
elements: ['Al', 'B']
counts: [54, 108]
solid atom IDs: 1:162
liquid atom IDs: 163:324
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 = 4805.293607
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 101750.127400
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 52355.584500
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 3619.521952
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 109800.768100
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 65002.684100
New scale = 1.04
==============================
Iteration 3
Current scale = 1.04
Pressure = 21097.221100
New scale = 1.05
==============================
Iteration 4
Current scale = 1.05
Pressure = 7020.762900
New scale = 1.06
==============================
Iteration 5
Current scale = 1.06
Pressure = -18591.249668
Step reduced to 0.005
New scale = 1.0550000000000002
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0550000000000002
==============================
Iteration 1
Current scale = 1.0550000000000002
Pressure = 29726.186700
New scale = 1.0650000000000002
==============================
Iteration 2
Current scale = 1.0650000000000002
Pressure = 14649.368700
New scale = 1.0750000000000002
==============================
Iteration 3
Current scale = 1.0750000000000002
Pressure = -9483.921130
Step reduced to 0.005
New scale = 1.0700000000000003
==============================
Iteration 4
Current scale = 1.0700000000000003
Pressure = 725.886650
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/c7c065b7-1ec2-447e-9da8-f0f31b539e80/AlB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c7c065b7-1ec2-447e-9da8-f0f31b539e80/AlB2/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1007.98 K
Uncertainty = 7598.13 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7609.7265066598529
500 1 0 1
1000 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1250.0000000000000 K
1250, 1250, 1
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 94155.012800
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 38815.588250
New scale = 1.04
==============================
Iteration 3
Current scale = 1.04
Pressure = 5068.537330
New scale = 1.05
==============================
Iteration 4
Current scale = 1.05
Pressure = -11206.169490
Step reduced to 0.005
New scale = 1.0450000000000002
==============================
Iteration 5
Current scale = 1.0450000000000002
Pressure = -6727.817437
New scale = 1.0400000000000003
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/c7c065b7-1ec2-447e-9da8-f0f31b539e80/AlB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c7c065b7-1ec2-447e-9da8-f0f31b539e80/AlB2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1007.98 K
Uncertainty = 7622.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7611.5812077394339
500 1 0 1
1000 1 0 1
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1125.0000000000000 K
1125, 1125, 1
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1000 ...
Using closest available scale or default: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = -5959.774933
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = 12029.443880
Step reduced to 0.0025
New scale = 1.0375000000000003
==============================
Iteration 3
Current scale = 1.0375000000000003
Pressure = -2487.076802
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/c7c065b7-1ec2-447e-9da8-f0f31b539e80/AlB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c7c065b7-1ec2-447e-9da8-f0f31b539e80/AlB2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 1 | 0 | 1
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1154.40 K
Uncertainty = 7388.71 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1154.4034420000000 7383.3727348550447
500 1 0 1
1000 1 0 1
1125 1 0 1
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = 7693.029740
New scale = 1.0475000000000003
==============================
Iteration 2
Current scale = 1.0475000000000003
Pressure = -23458.754570
Step reduced to 0.005
New scale = 1.0425000000000004
==============================
Iteration 3
Current scale = 1.0425000000000004
Pressure = -8355.908580
New scale = 1.0375000000000005
==============================
Iteration 4
Current scale = 1.0375000000000005
Pressure = -1680.236500
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = 8789.305470
New scale = 1.0475000000000005
==============================
Iteration 2
Current scale = 1.0475000000000005
Pressure = -19163.716900
Step reduced to 0.005
New scale = 1.0425000000000006
==============================
Iteration 3
Current scale = 1.0425000000000006
Pressure = -6366.326490
New scale = 1.0375000000000008
==============================
Iteration 4
Current scale = 1.0375000000000008
/projects/bhin/hqj/sluschi_auto/c7c065b7-1ec2-447e-9da8-f0f31b539e80/AlB2/Dir_lammps
['Al', 'B']
elements: ['Al', 'B']
counts: [54, 108]
solid atom IDs: 1:162
liquid atom IDs: 163:324
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/c7c065b7-1ec2-447e-9da8-f0f31b539e80/AlB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c7c065b7-1ec2-447e-9da8-f0f31b539e80/AlB2/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 2 | 0 | 2
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1156.94 K
Uncertainty = 7309.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1156.9448090000001 7322.3844983718591
500 1 0 1
1000 1 0 1
1125 2 0 2
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = -78.994946
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = 3928.069470
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 10794.403900
New scale = 1.0500000000000003
==============================
Iteration 2
Current scale = 1.0500000000000003
Pressure = -10523.175923
Step reduced to 0.005
New scale = 1.0450000000000004
==============================
Iteration 3
Current scale = 1.0450000000000004
Pressure = -9251.175876
New scale = 1.0400000000000005
==============================
Iteration 4
Current scale = 1.0400000000000005
Pressure = 12619.728990
Step reduced to 0.0025
New scale = 1.0425000000000004
==============================
Iteration 5
Current scale = 1.0425000000000004
Pressure = 12110.136480
New scale = 1.0450000000000004
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 3284.752062
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 2566.811850
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/c7c065b7-1ec2-447e-9da8-f0f31b539e80/AlB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c7c065b7-1ec2-447e-9da8-f0f31b539e80/AlB2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 3 | 1 | 4
1250 | 3 | 1 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1307.23 K
Uncertainty = 7021.46 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1307.2292459999999 7019.6893577955980
500 1 0 1
1000 1 0 1
1125 3 1 4
1250 3 1 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 1 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
1000, 1000, 4
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 1675.797340
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
/projects/bhin/hqj/sluschi_auto/c7c065b7-1ec2-447e-9da8-f0f31b539e80/AlB2/Dir_lammps
['Al', 'B']
elements: ['Al', 'B']
counts: [54, 108]
solid atom IDs: 1:162
liquid atom IDs: 163:324
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/c7c065b7-1ec2-447e-9da8-f0f31b539e80/AlB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c7c065b7-1ec2-447e-9da8-f0f31b539e80/AlB2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 2 | 0 | 2
1125 | 3 | 1 | 4
1250 | 3 | 1 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1301.40 K
Uncertainty = 7019.31 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1301.3987040000000 7006.0589192724738
500 1 0 1
1000 2 0 2
1125 3 1 4
1250 3 1 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 1 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
1000, 1000, 4
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 16003.542900
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = -30094.065863
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 3
Current scale = 1.0250000000000001
Pressure = -15163.497580
New scale = 1.0200000000000002
==============================
Iteration 4
Current scale = 1.0200000000000002
Pressure = -2702.445901
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = -598.410340
Converged!
Now running full trajectory...
Completed!
==============================
1125, 1125, 4
Adaptive temp step = 100
1125
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 1
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1000 ...
Using closest available scale or default: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 1193.136410
Converged!
Now running full trajectory...
Completed!
==============================
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
Wrote /projects/bhin/hqj/sluschi_auto/c7c065b7-1ec2-447e-9da8-f0f31b539e80/AlB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c7c065b7-1ec2-447e-9da8-f0f31b539e80/AlB2/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 3 | 1 | 4
1250 | 3 | 1 | 4
1375 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1274.02 K
Uncertainty = 7049.51 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1274.0211009239999 7035.1270883823390
500 1 0 1
1000 4 0 4
1125 3 1 4
1250 3 1 4
1375 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1100 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 7228.075420
New scale = 1.0550000000000004
==============================
Iteration 2
Current scale = 1.0550000000000004
Pressure = -11302.753055
Step reduced to 0.005
New scale = 1.0500000000000005
==============================
Iteration 3
Current scale = 1.0500000000000005
Pressure = -2539.086980
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1200 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = 2178.221349
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1300 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = -3054.910321
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/c7c065b7-1ec2-447e-9da8-f0f31b539e80/AlB2/Dir_lammps
['Al', 'B']
elements: ['Al', 'B']
counts: [54, 108]
solid atom IDs: 1:162
liquid atom IDs: 163:324
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/c7c065b7-1ec2-447e-9da8-f0f31b539e80/AlB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c7c065b7-1ec2-447e-9da8-f0f31b539e80/AlB2/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 3 | 1 | 4
1250 | 3 | 1 | 4
1375 | 0 | 3 | 3
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1419.79 K
Uncertainty = 452.59 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1419.1615940861896 456.41668914223686
500 1 0 1
1000 4 0 4
1125 3 1 4
1250 3 1 4
1375 0 3 3
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1300 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = -4622.543203
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
Wrote /projects/bhin/hqj/sluschi_auto/c7c065b7-1ec2-447e-9da8-f0f31b539e80/AlB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c7c065b7-1ec2-447e-9da8-f0f31b539e80/AlB2/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 3 | 1 | 4
1250 | 3 | 1 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1271.62 K
Uncertainty = 100.82 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1271.3943443453268 100.73302750384370
500 1 0 1
1000 4 0 4
1125 3 1 4
1250 3 1 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 1271.3943443453268 100.73302750384370
possibilities:
current fit
1 1271.6085921237536 100.96168378563719
possibilities:
500.00000000000000 2 0 2
1 1270.7944437618248 99.098454305290971
1000.0000000000000 8 0 8
1 1264.7548014478925 69.003032122095988
1000.0000000000000 7 1 8
1 1216.4972664930001 1903.5924929129974
1125.0000000000000 6 2 8
1 1276.4960884646557 118.60254966261893
1125.0000000000000 7 1 8
1 1275.5847908404835 66.126657095537354
1250.0000000000000 6 2 8
1 1317.2722521698086 140.16405954947621
1250.0000000000000 3 5 8
1 1202.7502401876322 49.875732198211480
1375.0000000000000 0 8 8
1 1231.2960335433406 46.821153025454869
1375.0000000000000 3 5 8
1 1310.5027729550000 2881.2584251935691
1500.0000000000000 0 2 2
1 1254.6874540462657 68.542802832880596
1500.0000000000000 0 2 2
1 1255.1662158171521 68.618523357613256
2000.0000000000000 0 2 2
1 1260.4500903872718 75.928731775216860
750.00000000000000 4 0 4
1 1265.4807070666841 83.197276365694165
1062.5000000000000 3 1 4
1 1317.1916039202856 238.11049857247011
1187.5000000000000 3 1 4
1 1280.1429503734755 96.490551231480424
1312.5000000000000 1 3 4
1 1246.4354023555493 59.331543152168528
1437.5000000000000 0 4 4
1 1237.5632808540588 48.851651537130856
1750.0000000000000 0 4 4
1 1249.0703424486126 57.182382118201460
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 2 MD duplicate(s) at 1500.0000000000000 K
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 2
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.0550000000000002
==============================
Iteration 1
Current scale = 1.0550000000000002
Pressure = -4771.013184
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/c7c065b7-1ec2-447e-9da8-f0f31b539e80/AlB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c7c065b7-1ec2-447e-9da8-f0f31b539e80/AlB2/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 3 | 1 | 4
1250 | 3 | 1 | 4
1375 | 0 | 4 | 4
1500 | 0 | 2 | 2
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1255.06 K
Uncertainty = 69.45 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1255.0113419118061 68.568375604376641
500 1 0 1
1000 4 0 4
1125 3 1 4
1250 3 1 4
1375 0 4 4
1500 0 2 2
2000 0 1 1
current fit
1 1255.0113419118061 68.568375604376641
possibilities:
current fit
1 1254.9180223986102 68.954336511176777
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 -5.553674 0.129868 1007.810936 9.231955 -9385.784680 0.00000005 up 6.800e-07
1000/2 -5.572844 0.130537 1013.008447 8.985834 9991.530370 -0.00000295 down 8.800e-08
1000/3 -5.562652 0.127805 991.800710 8.999240 5467.421334 -0.00000137 down 1.080e-07
1000/4 -5.558575 0.129232 1002.878420 9.154569 7930.385113 -0.00000124 down 3.980e-07
1125/1 -5.519727 0.142727 1107.604060 9.252463 15520.104860 -0.00000357 down 5.990e-07
1125/2 -5.501933 0.146636 1137.934160 9.456585 2100.486322 -0.00000284 down 1.250e-06
1125/3 -5.487552 0.144239 1119.339090 9.472410 3657.931197 -0.00000199 down 1.680e-06
1125/4 -5.496433 0.147089 1141.450455 9.491830 1215.110313 -0.00000309 down 3.070e-06
1250/1 -5.446457 0.162416 1260.394020 9.864560 -12076.658420 -0.00000160 down 3.450e-06
1250/2 -5.473706 0.160847 1248.222585 9.589078 4391.115539 -0.00000366 down 1.090e-06
1250/3 -5.479465 0.162118 1258.083895 9.574281 11173.009475 -0.00000355 down 2.590e-06
1250/4 -5.447090 0.160153 1242.836160 9.761392 5179.116649 -0.00000095 down 2.830e-07
1375/1 -5.412228 0.176246 1367.719425 9.963947 -1705.437230 -0.00000056 down 4.070e-06
1375/2 -5.409268 0.177506 1377.496055 9.933682 1335.443358 -0.00000056 down 8.570e-06
1375/3 -5.426558 0.178839 1387.838350 9.839336 -4370.941542 -0.00000431 down 9.500e-06
1375/4 -5.418982 0.179352 1391.822205 9.935313 -4931.363990 -0.00000192 down 6.350e-06
1500/1 -5.390153 0.194604 1510.183820 9.975867 9549.022120 -0.00000017 down 1.350e-05
1500/2 -5.390004 0.192101 1490.756240 9.961838 6718.962749 -0.00000128 down 9.200e-06
2000/1 -5.147300 0.255474 1982.554965 11.733751 12008.766951 0.00000986 up 9.360e-05
500/1 -5.682482 0.064085 497.318909 8.580966 -3063.734198 -0.00000001 down 1.780e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/c7c065b7-1ec2-447e-9da8-f0f31b539e80/AlB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c7c065b7-1ec2-447e-9da8-f0f31b539e80/AlB2/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 3 | 1 | 4
1250 | 3 | 1 | 4
1375 | 0 | 4 | 4
1500 | 0 | 2 | 2
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1254.72 K
Uncertainty = 68.77 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/c7c065b7-1ec2-447e-9da8-f0f31b539e80/AlB2/Dir_lammps/cost_table.out
Collected 67 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 20
Total log files (incl. subruns) = 67
Total wall time = 84:59:53
Total seconds = 305993
Total GPU hours = 85.00
====================================
=== PBE correction ===
N rows with PBE energy = 16
MT_LMP = 1254.720831363867
STD_LMP = 68.76522672829786
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -5.51811630
PBE_energy_eV_per_atom = -5.45644654
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -5.44061672
PBE_energy_eV_per_atom = -5.37122070
DH_LMP_raw_PBE = 0.07749958 eV/atom
DH_LMP_PBE = 0.00884041 eV/atom
DH_PBE = 0.01656667 eV/atom
Cp_solid_PBE = 2.85044650e-04 eV/atom/K
Cp_liquid_PBE = 4.01547057e-04 eV/atom/K
Cp_avg_PBE = 3.43295854e-04 eV/atom/K
DeltaT_PBE = 200.00 K
DH_raw_PBE = 0.08522584 eV/atom
MT_PBE = 2351.31042690 K
Al1 B2 1.0 2.9914022700000000 -0.0000000000000000 0.0000000000000000 -1.4957006399999999 2.5906303199999998 -0.0000000000000000 0.0000000000000000 -0.0000000000000000 3.2625410000000001 Al B 1 2 direct -0.0000000000000000 -0.0000000000000000 -0.0000000000000000 Al 0.6666670000000000 0.3333330000000000 0.5000000000000000 B 0.3333330000000000 0.6666670000000000 0.5000000000000000 B
No output files have been received yet.