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:
-4.0825103700000005 6.0500836400000004 9.8369379899999991
8.9946511800000000 6.0245495199999999 1.6968588400000000
-4.0408006700000003 6.0780187200000011 -9.8369379899999991
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
12.249 10.958 12.249 97.027 106.852 82.973
In UNIT-cell, number of atoms: 12 10 total: 22
Inverse Matrix is:
-4.4740182734290874E-002 7.6716179243881660E-002 -3.1506742912535406E-002
5.2486494652483916E-002 5.1383915413989192E-002 6.1350152346847389E-002
5.0808499344176743E-002 2.3560291901421297E-004 -5.0808509538090407E-002
In SUPER-cell, number of atoms: 48 40 total: 88
POSCAR_STRCT atoms = 88
Accepted radius = 11 with 88 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/0fadb26f-feae-4207-82a4-e9b10520b3a9/Cu12Sn10/Dir_lammps
['Cu', 'Sn']
elements: ['Cu', 'Sn']
counts: [48, 40]
solid atom IDs: 1:88
liquid atom IDs: 89:176
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 = 28576.180300
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 9383.947710
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = -6941.043840
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 4
Current scale = 1.0150000000000001
Pressure = 915.670742
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 28220.323700
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 12111.000720
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = -738.283598
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 16666.972310
New scale = 1.0450000000000002
==============================
Iteration 2
Current scale = 1.0450000000000002
Pressure = 4161.583240
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = 19865.137640
New scale = 1.0550000000000002
==============================
Iteration 2
Current scale = 1.0550000000000002
Pressure = 8769.796890
New scale = 1.0650000000000002
==============================
Iteration 3
Current scale = 1.0650000000000002
Pressure = 1009.123679
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/0fadb26f-feae-4207-82a4-e9b10520b3a9/Cu12Sn10/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0fadb26f-feae-4207-82a4-e9b10520b3a9/Cu12Sn10/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 507.78 K
Uncertainty = 8272.46 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8264.5806619804025
500 1 0 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 750.00000000000000 K
750, 750, 1
Adaptive temp step = 100
750
Start running job (temp, id) 750 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 17759.118600
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 1600.954984
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/0fadb26f-feae-4207-82a4-e9b10520b3a9/Cu12Sn10/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0fadb26f-feae-4207-82a4-e9b10520b3a9/Cu12Sn10/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
750 | 1 | 0 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 759.09 K
Uncertainty = 8264.49 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 759.09489150000002 8262.0702298034703
500 1 0 1
750 1 0 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 875.00000000000000 K
875, 875, 1
Adaptive temp step = 100
875
Start running job (temp, id) 875 1000 ...
Using closest available scale or default: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 4415.226120
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/0fadb26f-feae-4207-82a4-e9b10520b3a9/Cu12Sn10/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0fadb26f-feae-4207-82a4-e9b10520b3a9/Cu12Sn10/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 758.85 K
Uncertainty = 3308.32 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 758.84672341199996 3302.5228198587929
500 1 0 1
750 1 0 1
875 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
750, 750, 4
Adaptive temp step = 100
750
Start running job (temp, id) 750 1100 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -187.799876
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1200 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 2701.133794
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1300 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -960.214823
Converged!
Now running full trajectory...
Completed!
==============================
875, 875, 4
Adaptive temp step = 100
875
Start running job (temp, id) 875 1100 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 7141.271070
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = -5446.445631
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = -39.727965
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1200 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -849.662364
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1300 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -2061.166259
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/0fadb26f-feae-4207-82a4-e9b10520b3a9/Cu12Sn10/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0fadb26f-feae-4207-82a4-e9b10520b3a9/Cu12Sn10/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 3 | 1 | 4
875 | 1 | 3 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 807.15 K
Uncertainty = 1953.25 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 807.15349600000002 1951.5971290876159
500 1 0 1
750 3 1 4
875 1 3 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 1 MD duplicate(s) at 625.00000000000000 K
625, 625, 1
Adaptive temp step = 100
625
Start running job (temp, id) 625 1000 ...
Using closest available scale or default: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -5920.972440
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = 585.267363
Converged!
Now running full trajectory...
Completed!
==============================
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -3136.137592
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -2260.044302
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -929.788611
Converged!
Now running full trajectory...
Completed!
==============================
625, 625, 1
Adaptive temp step = 100
625
Wrote /projects/bhin/hqj/sluschi_auto/0fadb26f-feae-4207-82a4-e9b10520b3a9/Cu12Sn10/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0fadb26f-feae-4207-82a4-e9b10520b3a9/Cu12Sn10/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 1 | 0 | 1
750 | 3 | 1 | 4
875 | 1 | 3 | 4
1000 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 793.73 K
Uncertainty = 73.86 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 793.53996071169752 73.396216462109848
500 1 0 1
625 1 0 1
750 3 1 4
875 1 3 4
1000 0 4 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
625, 625, 4
Adaptive temp step = 100
625
Start running job (temp, id) 625 1100 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 117.701452
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1200 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 449.403519
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1300 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 1872.318777
Converged!
Now running full trajectory...
Completed!
==============================
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
Wrote /projects/bhin/hqj/sluschi_auto/0fadb26f-feae-4207-82a4-e9b10520b3a9/Cu12Sn10/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0fadb26f-feae-4207-82a4-e9b10520b3a9/Cu12Sn10/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 3 | 1 | 4
750 | 3 | 1 | 4
875 | 1 | 3 | 4
1000 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 794.14 K
Uncertainty = 235.47 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 793.75517515390993 236.51797703853012
500 1 0 1
625 3 1 4
750 3 1 4
875 1 3 4
1000 0 4 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
500, 500, 4
Adaptive temp step = 100
500
Start running job (temp, id) 500 1100 ...
Using scale from current temperature folder: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 420.838750
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1200 ...
Using scale from current temperature folder: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = -249.683808
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1300 ...
Using scale from current temperature folder: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 1666.285369
Converged!
Now running full trajectory...
Completed!
==============================
625, 625, 4
Adaptive temp step = 100
625
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
Wrote /projects/bhin/hqj/sluschi_auto/0fadb26f-feae-4207-82a4-e9b10520b3a9/Cu12Sn10/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0fadb26f-feae-4207-82a4-e9b10520b3a9/Cu12Sn10/Dir_lammps/summary.out
Collected 22 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 4 | 0 | 4
625 | 3 | 1 | 4
750 | 3 | 1 | 4
875 | 1 | 3 | 4
1000 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 780.02 K
Uncertainty = 81.37 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 779.41322213822468 81.098258305415754
500 4 0 4
625 3 1 4
750 3 1 4
875 1 3 4
1000 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 779.41322213822468 81.098258305415754
possibilities:
current fit
1 779.23963471791490 81.247642172785305
possibilities:
500.00000000000000 8 0 8
1 781.47570412809966 69.732898256495275
625.00000000000000 6 2 8
1 776.43895661878821 85.966765500955702
625.00000000000000 7 1 8
1 793.94726967098995 64.973364899602970
750.00000000000000 6 2 8
1 805.08520250967968 81.889636510504872
750.00000000000000 4 4 8
1 741.60590831235368 63.472358583813310
875.00000000000000 2 6 8
1 767.79046671933247 63.844192684800504
875.00000000000000 3 5 8
1 805.78938296492424 91.590842621299629
1000.0000000000000 0 8 8
1 755.64039500755962 54.767085073360974
1000.0000000000000 1 7 8
1 782.88451668368566 74.265671656976508
1500.0000000000000 0 2 2
1 774.23930064540173 72.241014738483614
1500.0000000000000 0 2 2
1 774.04578846984839 71.424493600278183
2000.0000000000000 0 2 2
1 775.54197838998778 73.845606838641245
562.50000000000000 3 1 4
1 777.77043115599929 114.49464092189960
687.50000000000000 3 1 4
1 786.49017739262968 76.620442779190824
812.50000000000000 2 2 4
1 788.85774167733257 76.590500873699014
937.50000000000000 0 4 4
1 750.76498329358935 53.440360848517486
1250.0000000000000 0 4 4
1 764.74407705921396 59.317142174621161
1750.0000000000000 0 4 4
1 769.56213751981215 63.675371344552985
=== Find next job to run ===
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 2 MD duplicate(s) at 1500.0000000000000 K
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
1500, 1500, 2
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = 7013.041300
New scale = 1.0550000000000002
==============================
Iteration 2
Current scale = 1.0550000000000002
Pressure = -1683.351360
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/0fadb26f-feae-4207-82a4-e9b10520b3a9/Cu12Sn10/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0fadb26f-feae-4207-82a4-e9b10520b3a9/Cu12Sn10/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 4 | 0 | 4
625 | 3 | 1 | 4
750 | 3 | 1 | 4
875 | 1 | 3 | 4
1000 | 0 | 4 | 4
1500 | 0 | 2 | 2
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 774.28 K
Uncertainty = 71.44 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 774.01935759675939 71.888638886980971
500 4 0 4
625 3 1 4
750 3 1 4
875 1 3 4
1000 0 4 4
1500 0 2 2
2000 0 1 1
current fit
1 774.01935759675939 71.888638886980971
possibilities:
current fit
1 774.29428044121994 72.194195923308328
possibilities:
500.00000000000000 8 0 8
1 777.97587787831287 64.377229119865163
625.00000000000000 6 2 8
1 768.48831974425229 72.973164855936091
625.00000000000000 7 1 8
1 790.43103636003082 60.212273352173192
750.00000000000000 6 2 8
1 798.22989593431771 68.540033599712217
750.00000000000000 4 4 8
1 739.36449270143748 59.444949719914824
875.00000000000000 2 6 8
1 766.20328663591056 60.517346696735650
875.00000000000000 3 5 8
1 797.90213582290312 76.753444625898666
1000.0000000000000 0 8 8
1 755.25804249930889 53.725902201478455
1000.0000000000000 1 7 8
1 779.60239414935563 70.115531549800679
1500.0000000000000 0 4 4
1 768.52871301228379 63.670782285291907
1500.0000000000000 0 4 4
1 769.08455605547022 64.040243736976265
2000.0000000000000 0 2 2
1 772.14013447096283 68.007225935181282
562.50000000000000 3 1 4
1 762.97277386799396 87.228556300221882
687.50000000000000 3 1 4
1 780.53418560981686 66.561430098057969
812.50000000000000 2 2 4
1 783.93078203701998 66.793019870551177
937.50000000000000 0 4 4
1 750.23724752902001 52.513528631722771
1250.0000000000000 0 4 4
1 763.37706751173857 57.908059262872555
1750.0000000000000 0 4 4
1 768.07019128237391 61.425907237775803
=== Find next job to run ===
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 937.50000000000000 K
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
937, 937, 4
Adaptive temp step = 100
937
Start running job (temp, id) 937 1000 ...
Using closest available scale or default: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 1292.159200
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 937 1100 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 3223.311638
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 937 1200 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 3255.471469
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 937 1300 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 4657.307090
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/0fadb26f-feae-4207-82a4-e9b10520b3a9/Cu12Sn10/Dir_lammps
['Cu', 'Sn']
elements: ['Cu', 'Sn']
counts: [48, 40]
solid atom IDs: 1:88
liquid atom IDs: 89:176
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/0fadb26f-feae-4207-82a4-e9b10520b3a9/Cu12Sn10/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0fadb26f-feae-4207-82a4-e9b10520b3a9/Cu12Sn10/Dir_lammps/summary.out
Collected 26 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 15
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 4 | 0 | 4
625 | 3 | 1 | 4
750 | 3 | 1 | 4
875 | 1 | 3 | 4
937 | 0 | 3 | 3
1000 | 0 | 4 | 4
1500 | 0 | 2 | 2
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 754.11 K
Uncertainty = 54.86 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 754.08877174370241 55.162549562565282
500 4 0 4
625 3 1 4
750 3 1 4
875 1 3 4
937 0 3 3
1000 0 4 4
1500 0 2 2
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 937.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 937.00000000000000 K
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
875, 875, 4
Adaptive temp step = 100
875
937, 937, 4
Adaptive temp step = 100
937
Start running job (temp, id) 937 1300 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 4657.307600
Converged!
Now running full trajectory...
Completed!
==============================
875, 875, 4
Adaptive temp step = 100
875
937, 937, 4
Adaptive temp step = 100
937
Wrote /projects/bhin/hqj/sluschi_auto/0fadb26f-feae-4207-82a4-e9b10520b3a9/Cu12Sn10/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0fadb26f-feae-4207-82a4-e9b10520b3a9/Cu12Sn10/Dir_lammps/summary.out
Collected 27 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 16
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 4 | 0 | 4
625 | 3 | 1 | 4
750 | 3 | 1 | 4
875 | 1 | 3 | 4
937 | 0 | 4 | 4
1000 | 0 | 4 | 4
1500 | 0 | 2 | 2
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 750.31 K
Uncertainty = 52.33 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 750.12398217812643 52.583702791565273
500 4 0 4
625 3 1 4
750 3 1 4
875 1 3 4
937 0 4 4
1000 0 4 4
1500 0 2 2
2000 0 1 1
current fit
1 750.12398217812643 52.583702791565273
possibilities:
current fit
1 750.28688273684043 52.555259041930100
possibilities:
500.00000000000000 8 0 8
1 755.08882961266454 48.834683693557274
625.00000000000000 6 2 8
1 740.50573083132213 49.387749934708182
625.00000000000000 7 1 8
1 767.76846355202508 43.719476072019901
750.00000000000000 6 2 8
1 772.54439781706390 45.422626084787659
750.00000000000000 4 4 8
1 726.76049380442623 46.650656850664618
875.00000000000000 2 6 8
1 751.31670122726871 50.362537497004091
875.00000000000000 3 5 8
1 770.97432924663315 54.902997493880477
937.00000000000000 0 8 8
1 741.22993084486632 46.813486865117639
937.00000000000000 1 7 8
1 755.35757633004414 53.467946006845622
1000.0000000000000 0 8 8
1 744.68400993450780 47.688362525371417
1000.0000000000000 0 8 8
1 744.29994799275562 47.747825813560951
1500.0000000000000 0 4 4
1 749.85558022550379 51.061761965840780
1500.0000000000000 0 4 4
1 749.80363926727500 51.511152239091295
2000.0000000000000 0 2 2
1 750.37995437456470 52.151424470559114
562.50000000000000 3 1 4
1 727.21147519623355 55.585673752272605
687.50000000000000 3 1 4
1 756.09004135537100 45.547074183616182
812.50000000000000 2 2 4
1 763.16740613556931 49.437924597607065
906.00000000000000 0 4 4
1 738.31141629758849 46.557776984851714
968.50000000000000 0 4 4
1 743.21428931106391 47.451827576417060
1250.0000000000000 0 4 4
1 748.78681207482327 49.739590781597968
1750.0000000000000 0 4 4
1 749.82601052794757 50.841589931073777
=== Find next job to run ===
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 937.00000000000000 K
next job: 8 MD duplicate(s) at 625.00000000000000 K
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
875, 875, 4
Adaptive temp step = 100
875
937, 937, 4
Adaptive temp step = 100
937
625, 625, 8
Adaptive temp step = 100
625
Start running job (temp, id) 625 1400 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 779.563268
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1500 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 1046.954546
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1600 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 1788.284005
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1700 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 2531.531100
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/0fadb26f-feae-4207-82a4-e9b10520b3a9/Cu12Sn10/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0fadb26f-feae-4207-82a4-e9b10520b3a9/Cu12Sn10/Dir_lammps/summary.out
Collected 31 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 17
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 4 | 0 | 4
625 | 6 | 2 | 8
750 | 3 | 1 | 4
875 | 1 | 3 | 4
937 | 0 | 4 | 4
1000 | 0 | 4 | 4
1500 | 0 | 2 | 2
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 740.69 K
Uncertainty = 49.20 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 740.54470634751010 49.106967341777924
500 4 0 4
625 6 2 8
750 3 1 4
875 1 3 4
937 0 4 4
1000 0 4 4
1500 0 2 2
2000 0 1 1
current fit
1 740.54470634751010 49.106967341777924
possibilities:
current fit
1 740.67683608500545 49.593591686050289
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 -3.793872 0.128960 1003.379516 20.918119 509.966000 0.00000483 up 4.900e-05
1000/2 -3.794878 0.127607 992.853207 20.857155 -605.564432 0.00000623 up 2.760e-05
1000/3 -3.795043 0.129021 1003.853771 20.910344 1.826720 0.00000605 up 1.630e-05
1000/4 -3.793452 0.127095 988.869404 21.040481 -943.533251 0.00000411 up 4.170e-05
1500/1 -3.703662 0.190736 1484.030770 22.554836 -2805.684159 0.00000453 up 1.600e-04
1500/2 -3.702053 0.190095 1479.042625 22.410435 -676.336837 0.00000272 up 8.250e-05
2000/1 -3.631585 0.256027 1992.026450 23.486591 -1201.068927 0.00000662 up 1.150e-04
500/1 -3.973817 0.063785 496.285307 19.235285 -1116.486206 0.00000014 up 5.430e-07
500/2 -3.972665 0.064614 502.729624 19.189359 547.426714 -0.00000116 down 2.780e-07
500/3 -3.976767 0.063606 494.886620 19.223507 315.668293 -0.00000006 down 9.690e-07
500/4 -3.968667 0.063205 491.766525 19.195926 315.229052 0.00000010 up 1.290e-06
625/1 -3.944859 0.080137 623.507619 19.351962 2846.599006 -0.00000238 down 1.300e-06
625/2 -3.932702 0.079078 615.268582 19.487056 690.663168 -0.00000177 down 5.520e-07
625/3 -3.936314 0.079937 621.950443 19.451197 550.360595 -0.00000242 down 1.660e-08
625/4 -3.938933 0.080424 625.744892 19.433874 1273.845196 -0.00000265 down 4.780e-06
625/5 -3.935367 0.079323 617.179129 19.483694 2601.598314 -0.00000104 down 5.580e-07
625/6 -3.933621 0.080865 629.170036 19.511909 70.135063 -0.00000172 down 1.980e-06
625/7 -3.930921 0.080143 623.555555 19.467774 1589.374786 -0.00000104 down 3.290e-06
625/8 -3.932631 0.081063 630.711852 19.530428 -730.658843 -0.00000066 down 1.040e-06
750/1 -3.929005 0.097172 756.050813 19.641037 1590.120160 -0.00000222 down 2.410e-07
750/2 -3.896517 0.096532 751.072625 19.837935 372.202031 -0.00000109 down 2.680e-06
750/3 -3.917710 0.096666 752.117410 19.702653 -65.280130 -0.00000348 down 2.270e-06
750/4 -3.904075 0.095459 742.720014 19.708724 3831.198800 -0.00000130 down 3.990e-06
875/1 -3.855594 0.112351 874.150226 20.421101 -2078.817693 0.00000158 up 1.430e-05
875/2 -3.854195 0.111953 871.058827 20.198333 2467.104065 0.00000168 up 4.420e-06
875/3 -3.871397 0.113119 880.127904 20.047805 1385.142688 0.00000034 up 2.810e-06
875/4 -3.845525 0.111631 868.547939 20.312682 2193.745436 0.00000250 up 7.110e-06
937/1 -3.804383 0.120480 937.402926 20.808605 -947.202066 0.00000553 up 3.380e-05
937/2 -3.813792 0.120257 935.666937 20.645153 256.330620 0.00000445 up 3.210e-05
937/3 -3.824241 0.119494 929.726268 20.531858 382.343757 0.00000647 up 2.570e-05
937/4 -3.816035 0.118829 924.552345 20.639871 272.075702 0.00000463 up 1.790e-05
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/0fadb26f-feae-4207-82a4-e9b10520b3a9/Cu12Sn10/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0fadb26f-feae-4207-82a4-e9b10520b3a9/Cu12Sn10/Dir_lammps/summary.out
Collected 31 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 17
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 4 | 0 | 4
625 | 6 | 2 | 8
750 | 3 | 1 | 4
875 | 1 | 3 | 4
937 | 0 | 4 | 4
1000 | 0 | 4 | 4
1500 | 0 | 2 | 2
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 740.65 K
Uncertainty = 49.30 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/0fadb26f-feae-4207-82a4-e9b10520b3a9/Cu12Sn10/Dir_lammps/cost_table.out
Collected 75 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 31
Total log files (incl. subruns) = 75
Total wall time = 42:20:44
Total seconds = 152444
Total GPU hours = 42.35
====================================
=== PBE correction ===
N rows with PBE energy = 16
MT_LMP = 740.6492685857896
STD_LMP = 49.30499737072748
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -3.94315220
PBE_energy_eV_per_atom = -3.65455959
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -3.92662794
PBE_energy_eV_per_atom = -3.63790664
DH_LMP_raw_PBE = 0.01652427 eV/atom
DH_LMP_PBE = 0.00386162 eV/atom
DH_PBE = 0.00399031 eV/atom
Cp_solid_PBE = 2.77497398e-04 eV/atom/K
Cp_liquid_PBE = 2.16345944e-04 eV/atom/K
Cp_avg_PBE = 2.46921671e-04 eV/atom/K
DeltaT_PBE = 51.28 K
DH_raw_PBE = 0.01665296 eV/atom
MT_PBE = 765.33134038 K
Cu12 Sn10 1.0 6.5281533500000002 -0.0197508300000000 0.8484294200000000 2.4664978299999998 6.0443003500000003 0.8484294200000000 -0.0208548500000000 -0.0139675400000000 9.8369379899999991 Cu Sn 12 10 direct 0.5754069200000000 0.6282198300000000 0.7955482100000000 Cu 0.3717801700000000 0.4245930800000000 0.7044517900000000 Cu 0.4245930800000000 0.3717801700000000 0.2044517900000000 Cu 0.6282198300000000 0.5754069200000000 0.2955482100000000 Cu 0.8111115700000000 0.8006546200000000 0.3908543300000000 Cu 0.1993453800000000 0.1888884300000000 0.1091456700000000 Cu 0.1888884300000000 0.1993453800000000 0.6091456700000000 Cu 0.8006546200000000 0.8111115700000000 0.8908543300000000 Cu 0.0000000000000000 0.0000000000000000 -0.0000000000000000 Cu 0.0000000000000000 0.0000000000000000 0.5000000000000000 Cu 0.1618152700000000 0.8381847300000000 0.7500000000000000 Cu 0.8381847300000000 0.1618152700000000 0.2500000000000000 Cu 0.5548320600000000 0.2289651600000000 0.4710385600000000 Sn 0.7710348400000000 0.4451679400000000 0.0289614400000000 Sn 0.4451679400000000 0.7710348400000000 0.5289614400000000 Sn 0.2289651600000000 0.5548320600000000 0.9710385600000000 Sn 0.9419479100000000 0.6304045100000000 0.6428250700000000 Sn 0.3695954900000000 0.0580520900000000 0.8571749300000000 Sn 0.0580520900000000 0.3695954900000000 0.3571749300000000 Sn 0.6304045100000000 0.9419479100000000 0.1428250700000000 Sn 0.8008092300000000 0.1991907700000000 0.7500000000000000 Sn 0.1991907700000000 0.8008092300000000 0.2500000000000000 Sn
No output files have been received yet.