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 -10.330154465405048
0.0000000000000000 10.330154465405048 0.0000000000000000
10.330154465405048 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.330 10.330 10.330 90.000 90.000 90.000
In UNIT-cell, number of atoms: 16 24 total: 40
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 9.6803973585189731E-002
0.0000000000000000 9.6803973585189731E-002 -0.0000000000000000
-9.6803973585189731E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 32 48 total: 80
POSCAR_STRCT atoms = 80
Accepted radius = 11 with 80 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/41b5a8e5-fab2-4899-ae06-c500248895c6/Yb16O24/Dir_lammps
['Yb', 'O']
elements: ['Yb', 'O']
counts: [32, 48]
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 = -5463.959180
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = -3532.609850
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.995
==============================
Iteration 1
Current scale = 0.995
Pressure = -14034.894410
Step reduced to 0.005
New scale = 0.99
==============================
Iteration 2
Current scale = 0.99
Pressure = -1286.656200
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 0.99
==============================
Iteration 1
Current scale = 0.99
Pressure = 19647.920113
New scale = 1.0
==============================
Iteration 2
Current scale = 1.0
Pressure = 5668.457340
New scale = 1.01
==============================
Iteration 3
Current scale = 1.01
Pressure = -12117.681630
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 4
Current scale = 1.0050000000000001
Pressure = -4320.532378
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 11175.186446
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = 4470.045300
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/41b5a8e5-fab2-4899-ae06-c500248895c6/Yb16O24/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/41b5a8e5-fab2-4899-ae06-c500248895c6/Yb16O24/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1514.74 K
Uncertainty = 7247.28 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7240.4163696312535
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = -6584.603255
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 2
Current scale = 1.0100000000000002
Pressure = -2664.262026
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/41b5a8e5-fab2-4899-ae06-c500248895c6/Yb16O24/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/41b5a8e5-fab2-4899-ae06-c500248895c6/Yb16O24/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1771.86 K
Uncertainty = 6979.78 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1771.8571099999999 6955.5047278135544
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 K
1875, 1875, 1
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 10.711490
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/41b5a8e5-fab2-4899-ae06-c500248895c6/Yb16O24/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/41b5a8e5-fab2-4899-ae06-c500248895c6/Yb16O24/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
1750 | 1 | 0 | 1
1875 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1919.14 K
Uncertainty = 6703.44 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1919.1443015000000 6693.6573672511950
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 32.031600
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = -7066.117930
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 2
Current scale = 1.0100000000000002
Pressure = 452.771330
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 4921.419120
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 1960.046910
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 685.527449
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = -1794.265144
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/41b5a8e5-fab2-4899-ae06-c500248895c6/Yb16O24/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/41b5a8e5-fab2-4899-ae06-c500248895c6/Yb16O24/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 3 | 1 | 4
2000 | 3 | 1 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2191.71 K
Uncertainty = 6236.34 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2191.7081834999999 6231.7298453169187
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 3 1 4
2000 3 1 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 1 MD duplicate(s) at 2200.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = -3109.837243
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = -4300.727700
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = -6226.467550
Step reduced to 0.005
New scale = 1.0050000000000003
==============================
Iteration 2
Current scale = 1.0050000000000003
Pressure = -8794.513606
New scale = 1.0000000000000004
==============================
Iteration 3
Current scale = 1.0000000000000004
Pressure = 660.165630
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 1
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 15488.793030
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 4199.316214
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/41b5a8e5-fab2-4899-ae06-c500248895c6/Yb16O24/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/41b5a8e5-fab2-4899-ae06-c500248895c6/Yb16O24/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 4 | 0 | 4
1875 | 3 | 1 | 4
2000 | 3 | 1 | 4
2200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2050.80 K
Uncertainty = 6403.32 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.7990753600002 6427.6749629689994
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 3 1 4
2000 3 1 4
2200 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1100 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 2128.383220
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -10804.570020
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = 828.235570
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 3452.928560
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
Wrote /projects/bhin/hqj/sluschi_auto/41b5a8e5-fab2-4899-ae06-c500248895c6/Yb16O24/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/41b5a8e5-fab2-4899-ae06-c500248895c6/Yb16O24/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 4 | 0 | 4
1875 | 3 | 1 | 4
2000 | 3 | 1 | 4
2200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2013.29 K
Uncertainty = 736.57 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2013.2919915509756 737.21058663197880
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 3 1 4
2000 3 1 4
2200 0 4 4
current fit
1 2013.2919915509756 737.21058663197880
possibilities:
current fit
1 2013.2919915509756 727.03441862575494
possibilities:
500.00000000000000 2 0 2
1 2012.3468199704500 695.59352661435582
1000.0000000000000 2 0 2
1 2185.8304559523949 470.05795576971843
1000.0000000000000 2 0 2
1 2186.8726444611102 469.04270476426746
1500.0000000000000 2 0 2
1 2129.2421016424732 319.12985127508773
1500.0000000000000 2 0 2
1 2128.1106564788097 318.74518553723408
1750.0000000000000 8 0 8
1 2057.8764461695587 120.41850112333374
1750.0000000000000 7 1 8
1 1998.1010586126224 5313.8478560401036
1875.0000000000000 6 2 8
1 2000.1988354071977 4158.2746167652613
1875.0000000000000 7 1 8
1 2074.5044640017932 133.52275800937309
2000.0000000000000 6 2 8
1 2036.9162993861578 4225.9905160090939
2000.0000000000000 3 5 8
1 1964.1963850872939 60.370166304530436
2200.0000000000000 0 8 8
1 2003.7012694559369 54.694230913118986
750.00000000000000 4 0 4
1 2164.3334710567638 414.91780220551306
1250.0000000000000 4 0 4
1 2085.7384997341687 204.11243290011771
1625.0000000000000 4 0 4
1 2059.8554940435465 132.86945591418925
1812.5000000000000 3 1 4
1 2000.9581217945267 4889.6535304503523
1937.5000000000000 3 1 4
1 2013.9321909445000 691.32524578767448
2100.0000000000000 1 3 4
1 2028.4983384126076 82.424864320503616
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 2 MD duplicate(s) at 1500.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
1500, 1500, 2
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = -7547.554330
Step reduced to 0.005
New scale = 1.0000000000000002
==============================
Iteration 2
Current scale = 1.0000000000000002
Pressure = -208.793350
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/41b5a8e5-fab2-4899-ae06-c500248895c6/Yb16O24/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/41b5a8e5-fab2-4899-ae06-c500248895c6/Yb16O24/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 2 | 0 | 2
1750 | 4 | 0 | 4
1875 | 3 | 1 | 4
2000 | 3 | 1 | 4
2200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2128.59 K
Uncertainty = 322.05 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2127.4606901635743 320.37325117767443
500 1 0 1
1000 1 0 1
1500 2 0 2
1750 4 0 4
1875 3 1 4
2000 3 1 4
2200 0 4 4
current fit
1 2127.4606901635743 320.37325117767443
possibilities:
current fit
1 2128.6887685539104 321.35131620608689
possibilities:
500.00000000000000 2 0 2
1 2129.0005127259233 321.40704205252962
1000.0000000000000 2 0 2
1 2112.8341493221455 278.80596443746123
1000.0000000000000 2 0 2
1 2112.9710686432741 277.77181327557628
1500.0000000000000 4 0 4
1 2074.8999552677869 176.36646188218373
1500.0000000000000 4 0 4
1 2074.8523041199596 175.68049541147209
1750.0000000000000 8 0 8
1 2054.7652862627760 112.13715076784804
1750.0000000000000 7 1 8
1 1997.1328416563081 5012.7262419002363
1875.0000000000000 6 2 8
1 1999.9264980802000 576.92452976592574
1875.0000000000000 7 1 8
1 2070.0167926124432 121.16650341700523
2000.0000000000000 6 2 8
1 2036.1269115991201 676.76863530638332
2000.0000000000000 3 5 8
1 1963.8648663341337 57.979936132197793
2200.0000000000000 0 8 8
1 2004.0730221739902 54.746419403688499
750.00000000000000 4 0 4
1 2110.6628518389584 270.96422898342183
1250.0000000000000 4 0 4
1 2074.6759421913557 174.54754273622973
1625.0000000000000 4 0 4
1 2055.9983681898843 123.47176200054085
1812.5000000000000 3 1 4
1 1991.5537152939778 4406.7581368161027
1937.5000000000000 3 1 4
1 2140.6218550637136 325.10977995507085
2100.0000000000000 1 3 4
1 2027.1462184694517 76.332010799518883
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
1500, 1500, 4
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.0000000000000002
==============================
Iteration 1
Current scale = 1.0000000000000002
Pressure = 1161.180023
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 1.0000000000000002
==============================
Iteration 1
Current scale = 1.0000000000000002
Pressure = 5736.959270
New scale = 1.0100000000000002
==============================
Iteration 2
Current scale = 1.0100000000000002
Pressure = -11970.428980
Step reduced to 0.005
New scale = 1.0050000000000003
==============================
Iteration 3
Current scale = 1.0050000000000003
Pressure = -917.250390
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/41b5a8e5-fab2-4899-ae06-c500248895c6/Yb16O24/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/41b5a8e5-fab2-4899-ae06-c500248895c6/Yb16O24/Dir_lammps/summary.out
Collected 22 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 4 | 0 | 4
1750 | 4 | 0 | 4
1875 | 3 | 1 | 4
2000 | 3 | 1 | 4
2200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2075.76 K
Uncertainty = 176.59 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2075.2748625935842 176.06012969529485
500 1 0 1
1000 1 0 1
1500 4 0 4
1750 4 0 4
1875 3 1 4
2000 3 1 4
2200 0 4 4
current fit
1 2075.2748625935842 176.06012969529485
possibilities:
current fit
1 2075.8923989951927 175.88864421204900
possibilities:
500.00000000000000 2 0 2
1 2075.3691171106302 176.45116842074509
1000.0000000000000 2 0 2
1 2072.7899956376059 170.29531190309703
1000.0000000000000 2 0 2
1 2074.0319330876123 171.35704223112262
1500.0000000000000 8 0 8
1 2054.1803000541045 120.56463230807594
1500.0000000000000 8 0 8
1 2054.4566005803149 121.32949758058466
1750.0000000000000 8 0 8
1 2050.8704132402368 103.12656560668948
1750.0000000000000 7 1 8
1 1994.9639327616010 4296.5868106327071
1875.0000000000000 6 2 8
1 2094.7525364300836 233.85741623472941
1875.0000000000000 7 1 8
1 2064.9170353682384 108.16714130258583
2000.0000000000000 6 2 8
1 2131.4163244235938 247.16070388347393
2000.0000000000000 3 5 8
1 1964.6367673521877 54.700317693194805
2200.0000000000000 0 8 8
1 2004.2394398431450 53.850209959833734
750.00000000000000 4 0 4
1 2073.5247287949051 171.90652466967219
1250.0000000000000 4 0 4
1 2061.6389694710174 140.54360072328333
1625.0000000000000 4 0 4
1 2051.4441544757692 111.06001671321276
1812.5000000000000 3 1 4
1 1996.1220847657623 548.34728945939855
1937.5000000000000 3 1 4
1 2084.6352906281854 180.43238976500948
2100.0000000000000 1 3 4
1 2025.5623335383498 70.758222332640884
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 8 MD duplicate(s) at 2200.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
2200, 2200, 8
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1400 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 5378.097207
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = -2123.335240
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1500 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -3505.785700
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1600 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -7610.318606
Step reduced to 0.005
New scale = 1.0250000000000004
==============================
Iteration 2
Current scale = 1.0250000000000004
Pressure = 5574.500490
Step reduced to 0.0025
New scale = 1.0275000000000003
==============================
Iteration 3
Current scale = 1.0275000000000003
Pressure = -1131.889449
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1700 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 1785.406810
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/41b5a8e5-fab2-4899-ae06-c500248895c6/Yb16O24/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/41b5a8e5-fab2-4899-ae06-c500248895c6/Yb16O24/Dir_lammps/summary.out
Collected 26 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 4 | 0 | 4
1750 | 4 | 0 | 4
1875 | 3 | 1 | 4
2000 | 3 | 1 | 4
2200 | 0 | 8 | 8
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2004.42 K
Uncertainty = 53.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2004.5736385570988 53.963382892909998
500 1 0 1
1000 1 0 1
1500 4 0 4
1750 4 0 4
1875 3 1 4
2000 3 1 4
2200 0 8 8
current fit
1 2004.5736385570988 53.963382892909998
possibilities:
current fit
1 2004.2605073954294 53.970826274013270
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 -6.037639 0.129055 1004.694716 13.014303 16304.163435 -0.00000425 down 3.330e-07
1500/1 -5.944146 0.193945 1509.856940 13.562147 10559.459245 -0.00001073 down 8.060e-07
1500/2 -5.947957 0.192824 1501.136455 13.415641 19551.638440 -0.00000497 down 3.140e-07
1500/3 -5.951809 0.194970 1517.839385 13.467622 14690.033385 -0.00001015 down 5.110e-07
1500/4 -5.948117 0.193746 1508.311100 13.392840 18584.245780 -0.00001128 down 1.260e-07
1750/1 -5.897602 0.225224 1753.368090 13.972745 2686.590578 -0.00001282 down 7.850e-07
1750/2 -5.904120 0.222034 1728.529990 13.681205 15957.904360 -0.00000956 down 7.690e-07
1750/3 -5.898508 0.225520 1755.668215 13.794045 9515.647826 -0.00001084 down 3.360e-07
1750/4 -5.896367 0.225539 1755.821540 13.877022 4891.923908 -0.00000700 down 1.600e-06
1875/1 -5.882214 0.245611 1912.082830 13.949056 7371.433915 -0.00001219 down 4.670e-07
1875/2 -5.762220 0.240524 1872.479240 15.007245 -482.037665 0.00000100 up 1.520e-05
1875/3 -5.875740 0.242801 1890.204765 14.024891 8185.939447 -0.00001122 down 4.130e-07
1875/4 -5.874076 0.242768 1889.946790 14.000202 4754.013205 -0.00001112 down 3.070e-07
2000/1 -5.750277 0.258760 2014.446325 15.247945 -4877.977939 -0.00000549 down 5.560e-06
2000/2 -5.847660 0.255982 1992.817730 14.166620 6270.031010 -0.00001197 down 6.110e-08
2000/3 -5.817862 0.254515 1981.399035 14.679503 -15295.422890 -0.00001516 down 4.880e-07
2000/4 -5.840687 0.259234 2018.136735 14.373831 95.100981 -0.00001124 down 2.020e-07
2200/1 -5.670212 0.279679 2177.296360 15.870439 2612.942182 -0.00000130 down 1.860e-05
2200/2 -5.661088 0.283341 2205.808105 15.922135 -1606.456056 -0.00000098 down 4.720e-05
2200/3 -5.670751 0.281369 2190.459115 15.790641 1136.992539 -0.00000043 down 1.640e-05
2200/4 -5.678042 0.275125 2141.843720 15.360222 7854.006858 0.00000443 up 3.360e-05
2200/5 -5.659970 0.287258 2236.299060 15.893660 1165.601038 0.00000090 up 2.280e-05
2200/6 -5.674374 0.284956 2218.381370 15.858987 886.580395 -0.00000432 down 3.120e-05
2200/7 -5.670548 0.278902 2171.250975 15.861988 2638.073213 -0.00000226 down 8.350e-06
2200/8 -5.672771 0.281780 2193.655230 15.537522 7048.271771 0.00000122 up 3.230e-05
500/1 -6.001824 0.065467 509.660027 13.617180 -410.867701 -0.00000201 down 7.540e-08
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/41b5a8e5-fab2-4899-ae06-c500248895c6/Yb16O24/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/41b5a8e5-fab2-4899-ae06-c500248895c6/Yb16O24/Dir_lammps/summary.out
Collected 26 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 4 | 0 | 4
1750 | 4 | 0 | 4
1875 | 3 | 1 | 4
2000 | 3 | 1 | 4
2200 | 0 | 8 | 8
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2004.37 K
Uncertainty = 53.79 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/41b5a8e5-fab2-4899-ae06-c500248895c6/Yb16O24/Dir_lammps/cost_table.out
Collected 70 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 26
Total log files (incl. subruns) = 70
Total wall time = 13:54:40
Total seconds = 50080
Total GPU hours = 13.91
====================================
=== PBE correction ===
N rows with PBE energy = 7
MT_LMP = 2004.3731227294538
STD_LMP = 53.793740166427646
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -5.86212394
PBE_energy_eV_per_atom = -5.95070212
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -5.70449773
PBE_energy_eV_per_atom = -5.86192855
DH_LMP_raw_PBE = 0.15762621 eV/atom
DH_LMP_PBE = 0.12012417 eV/atom
DH_PBE = 0.05127153 eV/atom
Cp_solid_PBE = 1.15390894e-04 eV/atom/K
Cp_liquid_PBE = 3.27463045e-04 eV/atom/K
Cp_avg_PBE = 1.73086340e-04 eV/atom/K
DeltaT_PBE = 216.67 K
DH_raw_PBE = 0.08877357 eV/atom
MT_PBE = 855.50878868 K
Yb16 O24 1.0 -5.1650772327025241 5.1650772327025241 5.1650772327025241 5.1650772327025241 -5.1650772327025241 5.1650772327025241 5.1650772327025241 5.1650772327025241 -5.1650772327025241 Yb O 16 24 direct 0.4998773803513785 0.5000000000000000 0.0000000000000000 Yb 0.0000000000000000 0.4998773803513785 0.5000000000000000 Yb 0.5000000000000000 0.0000000000000000 0.4998773803513785 Yb 0.0001226196486215 0.0001226196486215 0.0001226196486215 Yb 0.2165697460277087 0.7500000000000000 0.9665697460277087 Yb 0.2500000000000000 0.5334302539722913 0.2834302539722913 Yb 0.9665697460277087 0.2165697460277087 0.7500000000000000 Yb 0.2834302539722913 0.2500000000000000 0.5334302539722913 Yb 0.7500000000000000 0.9665697460277087 0.2165697460277087 Yb 0.5334302539722913 0.2834302539722913 0.2500000000000000 Yb 0.7167013487087672 0.7500000000000000 0.4667013487087672 Yb 0.2500000000000000 0.0332986512912328 0.7832986512912328 Yb 0.4667013487087672 0.7167013487087672 0.7500000000000000 Yb 0.7832986512912328 0.2500000000000000 0.0332986512912328 Yb 0.7500000000000000 0.4667013487087672 0.7167013487087672 Yb 0.0332986512912328 0.7832986512912328 0.2500000000000000 Yb 0.4675125069045265 0.7389297850379037 0.0111423342178867 O 0.4563701726866398 0.4888576657821133 0.2277874508200242 O 0.2285827218666157 0.2722125491799758 0.7610702149620963 O 0.2277874508200242 0.4563701726866398 0.4888576657821133 O 0.7610702149620963 0.2285827218666157 0.2722125491799758 O 0.0111423342178867 0.4675125069045265 0.7389297850379037 O 0.2722125491799758 0.7610702149620963 0.2285827218666157 O 0.7389297850379037 0.0111423342178867 0.4675125069045265 O 0.4888576657821133 0.2277874508200242 0.4563701726866398 O 0.0324874930954735 0.0436298273133602 0.2714172781333843 O 0.0436298273133602 0.2714172781333843 0.0324874930954735 O 0.2714172781333843 0.0324874930954735 0.0436298273133602 O 0.5436809168510379 0.5113414280197901 0.7724303611601115 O 0.7712505556909335 0.7275696388398885 0.2389110668596857 O 0.5323404888312524 0.2610889331403143 0.9886585719802099 O 0.2389110668596857 0.7712505556909335 0.7275696388398885 O 0.9886585719802099 0.5323404888312524 0.2610889331403143 O 0.7724303611601115 0.5436809168510379 0.5113414280197901 O 0.2610889331403143 0.9886585719802099 0.5323404888312524 O 0.5113414280197901 0.7724303611601115 0.5436809168510379 O 0.7275696388398885 0.2389110668596857 0.7712505556909335 O 0.9563190831489621 0.7287494443090665 0.9676595111687476 O 0.7287494443090665 0.9676595111687476 0.9563190831489621 O 0.9676595111687476 0.9563190831489621 0.7287494443090665 O
No output files have been received yet.