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:
-7.3447990000000027 -7.9330369999999997 1.5117130000000003
5.4240290000000009 -7.9330309999999997 -5.1779539999999997
6.9695329999999993 -3.9656660000000001 8.1260240000000010
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.916 10.916 11.416 77.400 93.425 82.639
In UNIT-cell, number of atoms: 4 6 total: 10
Inverse Matrix is:
-6.4819658021797136E-002 4.4588642746897514E-002 4.0470796142489107E-002
-6.1132992691870433E-002 -5.3549859686206215E-002 -2.2749523060776673E-002
2.5760410630737814E-002 -6.4376240448227998E-002 7.7248164739645298E-002
In SUPER-cell, number of atoms: 60 90 total: 150
POSCAR_STRCT atoms = 150
Accepted radius = 11 with 150 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/Dir_lammps
['Al', 'O']
elements: ['Al', 'O']
counts: [60, 90]
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 = 2592.658255
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 = 30951.447500
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -25855.455200
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 2152.556841
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 37766.499500
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -16941.047680
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = 9840.611370
Step reduced to 0.0025
New scale = 1.0125000000000002
==============================
Iteration 4
Current scale = 1.0125000000000002
Pressure = -4029.868012
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0125000000000002
==============================
Iteration 1
Current scale = 1.0125000000000002
Pressure = 24646.706000
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = -24840.461000
Step reduced to 0.005
New scale = 1.0175000000000003
==============================
Iteration 3
Current scale = 1.0175000000000003
Pressure = -249.410278
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/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 = 6631.15 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6639.7278322844022
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: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 67243.093300
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = 27200.802800
New scale = 1.0375000000000003
==============================
Iteration 3
Current scale = 1.0375000000000003
Pressure = -14663.121390
Step reduced to 0.005
New scale = 1.0325000000000004
==============================
Iteration 4
Current scale = 1.0325000000000004
Pressure = 16128.489800
Step reduced to 0.0025
New scale = 1.0350000000000004
==============================
Iteration 5
Current scale = 1.0350000000000004
Pressure = 907.124220
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/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 = 9737.67 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9733.5950059944444
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: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 158951.856200
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = 131337.088100
New scale = 1.0550000000000004
==============================
Iteration 3
Current scale = 1.0550000000000004
Pressure = 99694.685200
New scale = 1.0650000000000004
==============================
Iteration 4
Current scale = 1.0650000000000004
Pressure = 79524.966500
New scale = 1.0750000000000004
==============================
Iteration 5
Current scale = 1.0750000000000004
Pressure = 55640.408900
New scale = 1.0850000000000004
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2891.45 K
Uncertainty = 14317.89 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14258.949385582539
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
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: 1.0850000000000004
==============================
Iteration 1
Current scale = 1.0850000000000004
Pressure = 18360.525200
New scale = 1.0950000000000004
==============================
Iteration 2
Current scale = 1.0950000000000004
Pressure = 8596.050800
New scale = 1.1050000000000004
==============================
Iteration 3
Current scale = 1.1050000000000004
Pressure = 14394.137800
New scale = 1.1150000000000004
==============================
Iteration 4
Current scale = 1.1150000000000004
Pressure = 1863.687200
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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
3200 | 0 | 1 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2889.21 K
Uncertainty = 14389.20 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14398.895019261528
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 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
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 6208.648520
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = -37868.844730
Step reduced to 0.005
New scale = 1.0400000000000005
==============================
Iteration 3
Current scale = 1.0400000000000005
Pressure = -5324.200355
New scale = 1.0350000000000006
==============================
Iteration 4
Current scale = 1.0350000000000006
Pressure = 16015.664600
Step reduced to 0.0025
New scale = 1.0375000000000005
==============================
Iteration 5
Current scale = 1.0375000000000005
Pressure = -5042.463821
Step reduced to 0.00125
New scale = 1.0362500000000006
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0362500000000006
==============================
Iteration 1
Current scale = 1.0362500000000006
Pressure = -3916.466720
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0362500000000006
==============================
Iteration 1
Current scale = 1.0362500000000006
Pressure = 8385.009650
New scale = 1.0462500000000006
==============================
Iteration 2
Current scale = 1.0462500000000006
Pressure = -21125.283000
Step reduced to 0.005
New scale = 1.0412500000000007
==============================
Iteration 3
Current scale = 1.0412500000000007
Pressure = -3047.463910
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: 1.1150000000000004
==============================
Iteration 1
Current scale = 1.1150000000000004
Pressure = 2689.545100
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.1150000000000004
==============================
Iteration 1
Current scale = 1.1150000000000004
Pressure = -5528.413040
Step reduced to 0.005
New scale = 1.1100000000000005
==============================
Iteration 2
Current scale = 1.1100000000000005
Pressure = -614.514200
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.1100000000000005
==============================
Iteration 1
Current scale = 1.1100000000000005
Pressure = -281.880900
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2873.51 K
Uncertainty = 308.54 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2871.8653230376958 309.56173525414590
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 3 1 4
3200 0 4 4
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 18464.289850
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = -26148.288800
Step reduced to 0.005
New scale = 1.0225000000000004
==============================
Iteration 3
Current scale = 1.0225000000000004
Pressure = -5416.054227
New scale = 1.0175000000000005
==============================
Iteration 4
Current scale = 1.0175000000000005
Pressure = 17294.362890
Step reduced to 0.0025
New scale = 1.0200000000000005
==============================
Iteration 5
Current scale = 1.0200000000000005
Pressure = 6753.958380
New scale = 1.0225000000000004
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/Dir_lammps
['Al', 'O']
elements: ['Al', 'O']
counts: [60, 90]
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/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2873.21 K
Uncertainty = 306.75 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2872.4330124023427 307.03797481163474
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 3 1 4
3200 0 4 4
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 16859.434550
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = -28410.377800
Step reduced to 0.005
New scale = 1.0225000000000004
==============================
Iteration 3
Current scale = 1.0225000000000004
Pressure = -3295.968380
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
2400, 2400, 1
Adaptive temp step = 100
2400
Wrote /projects/bhin/hqj/sluschi_auto/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 1 | 0 | 1
2800 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2872.81 K
Uncertainty = 184.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2873.8295318975638 183.98474353663016
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 3 1 4
3200 0 4 4
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
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 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 4814.342590
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 4650.513540
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 5509.548569
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = -36234.931100
Step reduced to 0.005
New scale = 1.0275000000000005
==============================
Iteration 3
Current scale = 1.0275000000000005
Pressure = -15888.884930
New scale = 1.0225000000000006
==============================
Iteration 4
Current scale = 1.0225000000000006
Pressure = 1414.918166
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Wrote /projects/bhin/hqj/sluschi_auto/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2879.34 K
Uncertainty = 114.96 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2879.1199460426892 115.43418484154252
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 3 1 4
3200 0 4 4
3600 0 1 1
current fit
1 2879.1199460426892 115.43418484154252
possibilities:
current fit
0 2879.1199460426892 115.43418484154252
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 -7.347392 0.128394 996.623627 9.008123 920.497689 0.00000003 up 2.410e-09
1500/1 -7.273678 0.192661 1495.475210 9.167020 977.239214 -0.00000017 down 5.610e-09
2000/1 -7.192263 0.258298 2004.962640 9.364357 -571.555122 -0.00000028 down 3.230e-07
2400/1 -7.118110 0.304493 2363.538055 9.536934 -3202.889735 0.00000050 up 6.290e-08
2400/2 -7.125468 0.311626 2418.903340 9.536489 -3890.572446 -0.00000012 down 7.050e-08
2400/3 -7.123772 0.312796 2427.985130 9.541631 -4984.988668 0.00000052 up 1.660e-07
2400/4 -7.123787 0.309954 2405.924600 9.537465 -1885.841804 -0.00000039 down 3.790e-07
2800/1 -6.986097 0.359726 2792.269845 10.082274 -17570.878785 0.00000404 up 1.580e-07
2800/2 -6.977900 0.362239 2811.776690 10.079748 368.303961 0.00000443 up 5.230e-07
2800/3 -7.034761 0.364572 2829.884430 9.777971 1028.371129 -0.00000244 down 4.510e-07
2800/4 -6.869951 0.355914 2762.682930 10.945009 56773.545200 0.00001353 up 2.570e-05
3200/1 -6.740267 0.408879 3173.808030 13.069762 8932.882798 0.00000018 up 8.690e-05
3200/2 -6.753349 0.414511 3217.520115 13.041523 10126.169199 0.00000084 up 6.750e-05
3200/3 -6.735291 0.416011 3229.163710 12.911660 12318.884942 0.00000344 up 3.830e-05
3200/4 -6.751150 0.420001 3260.134635 12.962796 11854.578821 -0.00000041 down 7.100e-05
3600/1 -6.665913 0.466910 3624.256385 12.683394 20614.178630 0.00000535 up 1.060e-04
500/1 -7.418251 0.065231 506.338405 8.870900 -1143.793327 -0.00000010 down 9.820e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2879.58 K
Uncertainty = 115.93 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/Dir_lammps/cost_table.out
Collected 64 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 64
Total wall time = 29:47:19
Total seconds = 107239
Total GPU hours = 29.79
====================================
/projects/bhin/hqj/sluschi_auto/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/Dir_lammps
['Al', 'O']
elements: ['Al', 'O']
counts: [60, 90]
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/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2879.18 K
Uncertainty = 115.00 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2879.1648889709095 115.19773599099200
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 3 1 4
3200 0 4 4
3600 0 1 1
current fit
1 2879.1648889709095 115.19773599099200
possibilities:
current fit
0 2879.1648889709095 115.19773599099200
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
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 3000.0000000000000 K
next job: 8 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3000, 3000, 4
Adaptive temp step = 100
3000
Start running job (temp, id) 3000 1000 ...
Using closest available scale or default: 1.1100000000000005
==============================
Iteration 1
Current scale = 1.1100000000000005
Pressure = 3480.013700
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1100 ...
Using scale from current temperature folder: 1.1100000000000005
==============================
Iteration 1
Current scale = 1.1100000000000005
Pressure = -15028.401140
Step reduced to 0.005
New scale = 1.1050000000000006
==============================
Iteration 2
Current scale = 1.1050000000000006
Pressure = -3748.411800
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1200 ...
Using scale from current temperature folder: 1.1050000000000006
==============================
Iteration 1
Current scale = 1.1050000000000006
Pressure = -7954.611600
Step reduced to 0.005
New scale = 1.1000000000000008
==============================
Iteration 2
Current scale = 1.1000000000000008
Pressure = -2906.360380
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1300 ...
Using scale from current temperature folder: 1.1000000000000008
==============================
Iteration 1
Current scale = 1.1000000000000008
Pressure = 5597.144600
New scale = 1.1100000000000008
==============================
Iteration 2
Current scale = 1.1100000000000008
Pressure = -22616.324470
Step reduced to 0.005
New scale = 1.1050000000000009
==============================
Iteration 3
Current scale = 1.1050000000000009
Pressure = -13755.526900
New scale = 1.100000000000001
==============================
Iteration 4
Current scale = 1.100000000000001
Pressure = -1027.980630
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 8
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1400 ...
Using scale from current temperature folder: 1.0412500000000007
==============================
Iteration 1
Current scale = 1.0412500000000007
Pressure = -15520.574040
Step reduced to 0.005
New scale = 1.0362500000000008
==============================
Iteration 2
Current scale = 1.0362500000000008
Pressure = 54804.454570
Step reduced to 0.0025
New scale = 1.0387500000000007
==============================
Iteration 3
Current scale = 1.0387500000000007
Pressure = 26709.195680
New scale = 1.0412500000000007
==============================
Iteration 4
Current scale = 1.0412500000000007
Pressure = -14298.101730
Step reduced to 0.00125
New scale = 1.0400000000000007
==============================
Iteration 5
Current scale = 1.0400000000000007
Pressure = 14567.077586
Step reduced to 0.000625
New scale = 1.0406250000000008
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1500 ...
Using scale from current temperature folder: 1.0406250000000008
==============================
Iteration 1
Current scale = 1.0406250000000008
Pressure = 8132.786540
New scale = 1.0506250000000008
==============================
Iteration 2
Current scale = 1.0506250000000008
Pressure = -33305.899500
Step reduced to 0.005
New scale = 1.045625000000001
==============================
Iteration 3
Current scale = 1.045625000000001
Pressure = -34430.177200
New scale = 1.040625000000001
==============================
Iteration 4
Current scale = 1.040625000000001
Pressure = 1514.748600
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1600 ...
Using scale from current temperature folder: 1.040625000000001
==============================
Iteration 1
Current scale = 1.040625000000001
Pressure = -5844.495496
Step reduced to 0.005
New scale = 1.0356250000000011
==============================
Iteration 2
Current scale = 1.0356250000000011
Pressure = 15572.603190
Step reduced to 0.0025
New scale = 1.038125000000001
==============================
Iteration 3
Current scale = 1.038125000000001
Pressure = 17657.131290
New scale = 1.040625000000001
==============================
Iteration 4
Current scale = 1.040625000000001
Pressure = 27081.614500
New scale = 1.043125000000001
==============================
Iteration 5
Current scale = 1.043125000000001
Pressure = 703.430563
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1700 ...
Using scale from current temperature folder: 1.043125000000001
==============================
Iteration 1
Current scale = 1.043125000000001
Pressure = 35072.294450
New scale = 1.053125000000001
==============================
Iteration 2
Current scale = 1.053125000000001
Pressure = -38891.877537
Step reduced to 0.005
New scale = 1.048125000000001
==============================
Iteration 3
Current scale = 1.048125000000001
Pressure = -36405.344700
New scale = 1.0431250000000012
==============================
Iteration 4
Current scale = 1.0431250000000012
Pressure = 5876.495340
Step reduced to 0.0025
New scale = 1.0456250000000011
==============================
Iteration 5
Current scale = 1.0456250000000011
Pressure = -20576.177300
Step reduced to 0.00125
New scale = 1.0443750000000012
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/Dir_lammps/summary.out
Collected 25 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 6 | 2 | 8
3000 | 0 | 4 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2838.87 K
Uncertainty = 44.44 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2838.9847682371305 44.620323633696671
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 6 2 8
3000 0 4 4
3200 0 4 4
3600 0 1 1
current fit
1 2838.9847682371305 44.620323633696671
possibilities:
current fit
0 2838.9847682371305 44.620323633696671
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 -7.347392 0.128394 996.623627 9.008123 920.497689 0.00000003 up 2.410e-09
1500/1 -7.273678 0.192661 1495.475210 9.167020 977.239214 -0.00000017 down 5.610e-09
2000/1 -7.192263 0.258298 2004.962640 9.364357 -571.555122 -0.00000028 down 3.230e-07
2400/1 -7.118110 0.304493 2363.538055 9.536934 -3202.889735 0.00000050 up 6.290e-08
2400/2 -7.125468 0.311626 2418.903340 9.536489 -3890.572446 -0.00000012 down 7.050e-08
2400/3 -7.123772 0.312796 2427.985130 9.541631 -4984.988668 0.00000052 up 1.660e-07
2400/4 -7.123787 0.309954 2405.924600 9.537465 -1885.841804 -0.00000039 down 3.790e-07
2800/1 -6.986097 0.359726 2792.269845 10.082274 -17570.878785 0.00000404 up 1.580e-07
2800/2 -6.977900 0.362239 2811.776690 10.079748 368.303961 0.00000443 up 5.230e-07
2800/3 -7.034761 0.364572 2829.884430 9.777971 1028.371129 -0.00000244 down 4.510e-07
2800/4 -6.869951 0.355914 2762.682930 10.945009 56773.545200 0.00001353 up 2.570e-05
2800/5 -7.034465 0.359734 2792.330070 9.701663 15869.395300 -0.00000240 down 6.840e-07
2800/6 -6.895689 0.359395 2789.697035 10.798439 29003.096185 0.00001089 up 6.050e-06
2800/7 -6.957656 0.359284 2788.834245 10.162305 16656.327804 0.00000433 up 1.620e-08
2800/8 -6.995009 0.359761 2792.538090 9.986180 -4999.564756 -0.00000236 down 2.200e-07
3000/1 -6.798853 0.392771 3048.774240 12.759107 11186.112635 0.00000196 up 3.220e-05
3000/2 -6.782368 0.384043 2981.019305 12.805633 9913.388550 0.00000442 up 7.210e-05
3000/3 -6.782935 0.381735 2963.110325 12.744593 9365.786821 0.00000680 up 5.200e-05
3000/4 -6.789932 0.383423 2976.211530 12.744974 10202.096423 0.00000227 up 5.020e-05
3200/1 -6.740267 0.408879 3173.808030 13.069762 8932.882798 0.00000018 up 8.690e-05
3200/2 -6.753349 0.414511 3217.520115 13.041523 10126.169199 0.00000084 up 6.750e-05
3200/3 -6.735291 0.416011 3229.163710 12.911660 12318.884942 0.00000344 up 3.830e-05
3200/4 -6.751150 0.420001 3260.134635 12.962796 11854.578821 -0.00000041 down 7.100e-05
3600/1 -6.665913 0.466910 3624.256385 12.683394 20614.178630 0.00000535 up 1.060e-04
500/1 -7.418251 0.065231 506.338405 8.870900 -1143.793327 -0.00000010 down 9.820e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/Dir_lammps/summary.out
Collected 25 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 6 | 2 | 8
3000 | 0 | 4 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2838.78 K
Uncertainty = 44.73 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/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 = 45:02:26
Total seconds = 162146
Total GPU hours = 45.04
====================================
=== PBE correction ===
N rows with PBE energy = 16
MT_LMP = 2838.7824272635385
STD_LMP = 44.727909093902284
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.04667420
PBE_energy_eV_per_atom = -7.05615526
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -6.81716900
PBE_energy_eV_per_atom = -6.82623013
DH_LMP_raw_PBE = 0.22950520 eV/atom
DH_LMP_PBE = 0.17256362 eV/atom
DH_PBE = 0.17298354 eV/atom
Cp_solid_PBE = 1.75354712e-04 eV/atom/K
Cp_liquid_PBE = 2.12883357e-04 eV/atom/K
Cp_avg_PBE = 1.94119035e-04 eV/atom/K
DeltaT_PBE = 293.33 K
DH_raw_PBE = 0.22992512 eV/atom
MT_PBE = 2845.69043830 K
Al4 O6 1.0 4.2567729999999999 0.0003410000000000 2.9480670000000000 1.5445100000000000 3.9666869999999999 2.9480659999999999 0.0004969999999990 0.0003390000000000 5.1779560000000000 Al O 4 6 direct 0.6479039999999990 0.6479030000000000 0.6479030000000000 Al 0.8520970000000000 0.8520970000000000 0.8520970000000000 Al 0.1479039999999990 0.1479030000000000 0.1479030000000000 Al 0.3520970000000000 0.3520959999999990 0.3520959999999990 Al 0.4438550000000000 0.0561450000000000 0.7500009999999990 O 0.9438550000000000 0.2500010000000000 0.5561450000000000 O 0.0561440000000000 0.7500000000000000 0.4438550000000000 O 0.7500009999999990 0.4438560000000000 0.0561440000000000 O 0.2500000000000000 0.5561440000000000 0.9438550000000000 O 0.5561440000000000 0.9438559999999990 0.2499990000000000 O
No output files have been received yet.