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 -10.484000205999999 0.0000000000000000
-3.3164000511000000 0.0000000000000000 8.7586002349999994
-9.9492001532999996 0.0000000000000000 -4.3793001174999997
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.484 9.365 10.870 93.019 90.000 90.000
In UNIT-cell, number of atoms: 8 total: 8
Inverse Matrix is:
-0.0000000000000000 -4.3075968114811500E-002 -8.6151936229623000E-002
-9.5383439560378813E-002 0.0000000000000000 -0.0000000000000000
0.0000000000000000 9.7862995700802993E-002 -3.2620998566934331E-002
In SUPER-cell, number of atoms: 56 total: 56
POSCAR_STRCT atoms = 56
Accepted radius = 11 with 56 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps
['P']
elements: ['P']
counts: [56]
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 = 24088.373200
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 13711.445210
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 10526.706050
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 1348.738830
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 1302.311718
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 8595.357970
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 704.378725
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 4326.222303
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/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 = 8261.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8276.7563844253400
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: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -269.777816
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 506.77 K
Uncertainty = 3024.07 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 506.76979158600000 3016.1907582515419
500 1 0 1
750 0 1 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 625.00000000000000 K
625, 625, 1
Adaptive temp step = 100
625
Start running job (temp, id) 625 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 3276.636180
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 0 | 1 | 1
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 507.08 K
Uncertainty = 2214.94 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.07956951500006 2215.7549391361417
500 1 0 1
625 0 1 1
750 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 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: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 2236.050070
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 1455.151187
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 866.346475
Converged!
Now running full trajectory...
Completed!
==============================
625, 625, 4
Adaptive temp step = 100
625
Start running job (temp, id) 625 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 111.103455
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 1437.526944
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -1089.023800
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/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 | 3 | 1 | 4
625 | 2 | 2 | 4
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 593.57 K
Uncertainty = 1903.98 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 593.56845543999998 1906.5305002234202
500 3 1 4
625 2 2 4
750 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 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: 1 MD duplicate(s) at 300.00000000000000 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
Start running job (temp, id) 750 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 2012.739754
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 2901.645140
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 1192.426173
Converged!
Now running full trajectory...
Completed!
==============================
300, 300, 1
Adaptive temp step = 100
300
Start running job (temp, id) 300 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 3363.221001
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
300 | 1 | 0 | 1
500 | 3 | 1 | 4
625 | 2 | 2 | 4
750 | 1 | 3 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 604.70 K
Uncertainty = 1270.32 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 604.70488379999961 1267.4706257760085
300 1 0 1
500 3 1 4
625 2 2 4
750 1 3 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 300.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
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: 1 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 300.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
300, 300, 4
Adaptive temp step = 100
300
Start running job (temp, id) 300 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -1104.176790
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 300 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -1959.225157
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 300 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -1012.758900
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 4
Adaptive temp step = 100
500
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
875, 875, 1
Adaptive temp step = 100
875
Start running job (temp, id) 875 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 2336.198023
Converged!
Now running full trajectory...
Completed!
==============================
300, 300, 4
Adaptive temp step = 100
300
500, 500, 4
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
300 | 4 | 0 | 4
500 | 3 | 1 | 4
625 | 2 | 2 | 4
750 | 1 | 3 | 4
875 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 602.70 K
Uncertainty = 563.14 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 602.70066657559994 563.19530520663500
300 4 0 4
500 3 1 4
625 2 2 4
750 1 3 4
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 300.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
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 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
300, 300, 4
Adaptive temp step = 100
300
500, 500, 4
Adaptive temp step = 100
500
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
Start running job (temp, id) 875 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -1494.728840
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 503.653718
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -903.843350
Converged!
Now running full trajectory...
Completed!
==============================
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
300 | 4 | 0 | 4
500 | 3 | 1 | 4
625 | 2 | 2 | 4
750 | 1 | 3 | 4
875 | 2 | 2 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 646.34 K
Uncertainty = 1334.05 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 646.33702780000010 1334.8481939339945
300 4 0 4
500 3 1 4
625 2 2 4
750 1 3 4
875 2 2 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 300.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
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 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
300, 300, 4
Adaptive temp step = 100
300
500, 500, 4
Adaptive temp step = 100
500
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
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 1913.780770
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 2.485225
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 4525.287635
Converged!
Now running full trajectory...
Completed!
==============================
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.out
Collected 26 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 14
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
300 | 4 | 0 | 4
500 | 3 | 1 | 4
625 | 2 | 2 | 4
750 | 1 | 3 | 4
875 | 2 | 2 | 4
1000 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 678.76 K
Uncertainty = 176.91 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 680.07122762046606 178.60075074954665
300 4 0 4
500 3 1 4
625 2 2 4
750 1 3 4
875 2 2 4
1000 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 680.07122762046606 178.60075074954665
possibilities:
current fit
1 679.17578755072566 176.74863657249296
possibilities:
300.00000000000000 8 0 8
1 665.88062314695833 111.90527909908104
500.00000000000000 6 2 8
1 682.45521021835191 163.35695323354511
500.00000000000000 6 2 8
1 683.15181379491924 164.59225389968060
625.00000000000000 4 4 8
1 668.58908104172156 154.68960249112692
625.00000000000000 4 4 8
1 668.97351300667776 154.88938431379083
750.00000000000000 2 6 8
1 633.56822115129069 102.53026310066255
750.00000000000000 4 4 8
1 679.55184775520001 760.08962354229118
875.00000000000000 4 4 8
1 656.86746879999998 765.32217867151030
875.00000000000000 2 6 8
1 614.74910797960263 79.990116519766062
1000.0000000000000 0 8 8
1 622.56663467459555 80.885741624334798
1000.0000000000000 2 6 8
1 661.55549120000012 951.04388714330332
1500.0000000000000 0 2 2
1 651.77610611530383 114.86090200941725
1500.0000000000000 0 2 2
1 651.11829005767208 115.07203534757674
2000.0000000000000 0 2 2
1 653.39105393225077 117.13126283694002
400.00000000000000 3 1 4
1 599.63878343279998 545.92671521960563
562.50000000000000 2 2 4
1 662.81960258847312 174.86738002036685
687.50000000000000 1 3 4
1 624.96668024134181 103.79853152611703
812.50000000000000 1 3 4
1 641.39721097169058 104.85002585927128
937.50000000000000 1 3 4
1 652.12917136425892 114.30729830778901
1250.0000000000000 0 4 4
1 631.09237072985582 82.831436656416230
1750.0000000000000 0 4 4
1 636.65048771993884 86.073403953611376
=== Find next job to run ===
next job: 4 MD duplicate(s) at 300.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
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
300, 300, 4
Adaptive temp step = 100
300
500, 500, 4
Adaptive temp step = 100
500
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: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 4723.407656
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.out
Collected 27 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 15
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
300 | 4 | 0 | 4
500 | 3 | 1 | 4
625 | 2 | 2 | 4
750 | 1 | 3 | 4
875 | 2 | 2 | 4
1000 | 0 | 4 | 4
1500 | 0 | 2 | 2
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 651.57 K
Uncertainty = 115.56 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 651.51106263443228 114.56938301632587
300 4 0 4
500 3 1 4
625 2 2 4
750 1 3 4
875 2 2 4
1000 0 4 4
1500 0 2 2
2000 0 1 1
current fit
1 651.51106263443228 114.56938301632587
possibilities:
current fit
1 651.69156445094029 115.34385735121641
possibilities:
300.00000000000000 8 0 8
1 654.48144260060599 94.604649426571399
500.00000000000000 6 2 8
1 655.82514590253288 107.91148695592408
500.00000000000000 6 2 8
1 657.21350234909721 109.22903325288512
625.00000000000000 4 4 8
1 645.75942732255794 104.45777538883614
625.00000000000000 4 4 8
1 646.41411134756981 104.71902566664717
750.00000000000000 2 6 8
1 628.20672300534261 90.335040635175716
750.00000000000000 4 4 8
1 678.07399205199999 569.72304030905480
875.00000000000000 4 4 8
1 696.64054227755219 167.88148060861914
875.00000000000000 2 6 8
1 614.18298463865381 76.354933952953544
1000.0000000000000 0 8 8
1 621.44377973040616 77.810900201006859
1000.0000000000000 2 6 8
1 658.72141425599989 668.23808498824928
1500.0000000000000 0 4 4
1 637.48143782807870 89.890271267642859
1500.0000000000000 0 4 4
1 637.91102594985705 89.576903830308026
2000.0000000000000 0 2 2
1 643.19219386371174 98.544229887705285
400.00000000000000 3 1 4
1 646.72709123699735 147.48612818935476
562.50000000000000 2 2 4
1 633.74336357016739 108.82571662195099
687.50000000000000 1 3 4
1 618.11963186384753 89.192020260244632
812.50000000000000 1 3 4
1 634.84073976167394 92.492314351691462
937.50000000000000 1 3 4
1 644.08339430337958 98.755656911853308
1250.0000000000000 0 4 4
1 629.47497221056642 80.176343357687443
1750.0000000000000 0 4 4
1 634.35746101771610 82.274374572202831
=== Find next job to run ===
next job: 4 MD duplicate(s) at 300.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
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 2000.0000000000000 K
300, 300, 4
Adaptive temp step = 100
300
500, 500, 4
Adaptive temp step = 100
500
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
2000, 2000, 2
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 9314.168750
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = -1780.401598
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.out
Collected 28 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 16
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
300 | 4 | 0 | 4
500 | 3 | 1 | 4
625 | 2 | 2 | 4
750 | 1 | 3 | 4
875 | 2 | 2 | 4
1000 | 0 | 4 | 4
1500 | 0 | 2 | 2
2000 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 642.92 K
Uncertainty = 99.46 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 643.52272183728053 98.924201758263479
300 4 0 4
500 3 1 4
625 2 2 4
750 1 3 4
875 2 2 4
1000 0 4 4
1500 0 2 2
2000 0 2 2
current fit
1 643.52272183728053 98.924201758263479
possibilities:
current fit
1 642.97308971605275 98.887283732111243
possibilities:
300.00000000000000 8 0 8
1 650.85684475906510 88.165559500118079
500.00000000000000 6 2 8
1 647.65276178584224 92.735410370953360
500.00000000000000 6 2 8
1 647.73525494036267 92.527082668974444
625.00000000000000 4 4 8
1 639.10145103341142 89.744824234050270
625.00000000000000 4 4 8
1 639.47903393780405 89.966093576715025
750.00000000000000 2 6 8
1 625.69124016562751 83.790257511975398
750.00000000000000 4 4 8
1 711.98598537339365 142.07538970817882
875.00000000000000 4 4 8
1 675.06104966480973 120.15598027456376
875.00000000000000 2 6 8
1 613.58161696775039 74.520115204246693
1000.0000000000000 0 8 8
1 621.79397778189366 75.576779959334928
1000.0000000000000 2 6 8
1 689.52766523285891 149.71082886823149
1500.0000000000000 0 4 4
1 635.55353357509216 85.493384793130289
1500.0000000000000 0 4 4
1 635.60604136160475 84.910374023968075
2000.0000000000000 0 4 4
1 636.71011308789025 86.592419679079640
400.00000000000000 3 1 4
1 627.86316910764242 111.82123647656086
562.50000000000000 2 2 4
1 625.25766707537082 92.492243926435123
687.50000000000000 1 3 4
1 615.81229538799971 82.533219830262141
812.50000000000000 1 3 4
1 632.89151254290323 85.847529615725136
937.50000000000000 1 3 4
1 640.72069974806016 92.112806394133884
1250.0000000000000 0 4 4
1 628.98913672542994 77.670808118747715
1750.0000000000000 0 4 4
1 633.83510153895384 80.438255600845238
=== Find next job to run ===
next job: 4 MD duplicate(s) at 300.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
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 1500.0000000000000 K
300, 300, 4
Adaptive temp step = 100
300
500, 500, 4
Adaptive temp step = 100
500
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, 4
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 2076.948741
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 4704.365150
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.out
Collected 30 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 18
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
300 | 4 | 0 | 4
500 | 3 | 1 | 4
625 | 2 | 2 | 4
750 | 1 | 3 | 4
875 | 2 | 2 | 4
1000 | 0 | 4 | 4
1500 | 0 | 4 | 4
2000 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 634.71 K
Uncertainty = 85.38 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 635.45497544056911 85.436882348385396
300 4 0 4
500 3 1 4
625 2 2 4
750 1 3 4
875 2 2 4
1000 0 4 4
1500 0 4 4
2000 0 2 2
current fit
1 635.45497544056911 85.436882348385396
possibilities:
current fit
1 635.10021744754511 85.257274134543763
possibilities:
300.00000000000000 8 0 8
1 642.89938481922093 78.451351632626256
500.00000000000000 6 2 8
1 637.15015581322575 77.757593897311224
500.00000000000000 6 2 8
1 637.21709510262383 77.469421412040816
625.00000000000000 4 4 8
1 632.32072408571241 77.332786361177796
625.00000000000000 4 4 8
1 632.42882663304124 77.184463046351851
750.00000000000000 2 6 8
1 623.13907909126101 76.573469969571150
750.00000000000000 4 4 8
1 687.28571740232098 95.788556659878751
875.00000000000000 4 4 8
1 661.50658816359385 95.693370085740256
875.00000000000000 2 6 8
1 613.33473408590532 71.579133234609515
1000.0000000000000 0 8 8
1 620.42417498428836 72.845676928937692
1000.0000000000000 2 6 8
1 666.25207500117995 106.66971724680276
1500.0000000000000 0 8 8
1 629.50320840937877 75.800103331914386
1500.0000000000000 0 8 8
1 629.62550888594319 75.364339297665140
2000.0000000000000 0 4 4
1 633.05459671147923 80.224032921815805
400.00000000000000 3 1 4
1 611.57699516728144 88.190246625959460
562.50000000000000 2 2 4
1 617.31394346663183 78.036830771334692
687.50000000000000 1 3 4
1 612.90665487162289 75.286081545122983
812.50000000000000 1 3 4
1 629.54098399931001 78.760681712575078
937.50000000000000 1 3 4
1 636.61592869547951 83.561671451662036
1250.0000000000000 0 4 4
1 627.09832811921626 74.295329346981987
1750.0000000000000 0 4 4
1 631.16644397256778 75.856063470126088
=== Find next job to run ===
next job: 4 MD duplicate(s) at 300.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
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: 8 MD duplicate(s) at 875.00000000000000 K
300, 300, 4
Adaptive temp step = 100
300
500, 500, 4
Adaptive temp step = 100
500
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
875, 875, 8
Adaptive temp step = 100
875
Start running job (temp, id) 875 1400 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 2930.055040
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1500 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -904.198801
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1600 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 332.163186
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1700 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 2638.650620
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.out
Collected 34 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 21
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
300 | 4 | 0 | 4
500 | 3 | 1 | 4
625 | 2 | 2 | 4
750 | 1 | 3 | 4
875 | 3 | 5 | 8
1000 | 0 | 4 | 4
1500 | 0 | 4 | 4
2000 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 633.77 K
Uncertainty = 81.09 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 633.95503557812958 80.918794463173398
300 4 0 4
500 3 1 4
625 2 2 4
750 1 3 4
875 3 5 8
1000 0 4 4
1500 0 4 4
2000 0 2 2
current fit
1 633.95503557812958 80.918794463173398
possibilities:
current fit
1 633.62960880342382 80.908589806364333
possibilities:
300.00000000000000 8 0 8
1 642.50510733694773 74.109433425561861
500.00000000000000 6 2 8
1 635.58300255489530 72.738953271698733
500.00000000000000 6 2 8
1 635.13970331374298 72.419167339288222
625.00000000000000 4 4 8
1 631.14255158284732 74.175475182161364
625.00000000000000 4 4 8
1 630.75559102753482 74.164409727906175
750.00000000000000 2 6 8
1 622.79954521222044 74.981581124307823
750.00000000000000 3 5 8
1 648.60173274626266 79.767157899983147
875.00000000000000 6 10 16
1 649.59794508348955 83.822290059594678
875.00000000000000 3 13 16
1 605.17022403285603 66.322452975679980
1000.0000000000000 0 8 8
1 623.32643187702320 72.155106410972351
1000.0000000000000 1 7 8
1 636.50317365759486 82.039425967366881
1500.0000000000000 0 8 8
1 631.07071493782087 74.172416357912937
1500.0000000000000 0 8 8
1 631.77374755509470 73.927863255396559
2000.0000000000000 0 4 4
1 633.14885159314565 77.535072971337456
400.00000000000000 3 1 4
1 608.01232748963605 81.032718413416802
562.50000000000000 2 2 4
1 615.95607247599833 74.634611861264460
687.50000000000000 1 3 4
1 613.29101601484103 74.443910215278478
812.50000000000000 1 3 4
1 629.12095788441707 77.142972897580080
937.50000000000000 0 4 4
1 620.11573551448623 71.734863577894600
1250.0000000000000 0 4 4
1 629.24111679014516 73.554802094140527
1750.0000000000000 0 4 4
1 632.16113570134235 74.554034863698874
=== Find next job to run ===
next job: 4 MD duplicate(s) at 300.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
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
300, 300, 4
Adaptive temp step = 100
300
500, 500, 4
Adaptive temp step = 100
500
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: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 1433.028953
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 937 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 4258.677799
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 937 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 1604.554065
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 937 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 517.934860
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.out
Collected 38 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 23
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
300 | 4 | 0 | 4
500 | 3 | 1 | 4
625 | 2 | 2 | 4
750 | 1 | 3 | 4
875 | 3 | 5 | 8
937 | 2 | 2 | 4
1000 | 0 | 4 | 4
1500 | 0 | 4 | 4
2000 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 655.01 K
Uncertainty = 92.18 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 655.02763510743205 91.665945426008506
300 4 0 4
500 3 1 4
625 2 2 4
750 1 3 4
875 3 5 8
937 2 2 4
1000 0 4 4
1500 0 4 4
2000 0 2 2
current fit
1 655.02763510743205 91.665945426008506
possibilities:
current fit
1 654.91651665642303 92.351586866804226
possibilities:
300.00000000000000 8 0 8
1 666.37282151933562 82.262177508636370
500.00000000000000 6 2 8
1 658.55616507859247 83.532269868245635
500.00000000000000 6 2 8
1 658.21606477310024 83.579963804611225
625.00000000000000 4 4 8
1 648.60307976863646 85.417923722875003
625.00000000000000 4 4 8
1 648.67482623873593 85.452822425288147
750.00000000000000 2 6 8
1 637.80265081024709 84.311219499166668
750.00000000000000 3 5 8
1 665.93684608227011 89.313212176409948
875.00000000000000 6 10 16
1 664.16843952183979 90.831332402264508
875.00000000000000 6 10 16
1 664.42510690499660 90.667088984448355
937.00000000000000 4 4 8
1 673.89899560851688 100.60144050200572
937.00000000000000 2 6 8
1 635.34235151999144 79.826618497937289
1000.0000000000000 0 8 8
1 639.34875224195628 79.795844067187474
1000.0000000000000 2 6 8
1 675.02442613949415 105.37919554665883
1500.0000000000000 0 8 8
1 650.70723071190048 81.083409842354214
1500.0000000000000 0 8 8
1 650.31082953479415 81.263456196949818
2000.0000000000000 0 4 4
1 653.85065031888519 86.057074050030351
400.00000000000000 3 1 4
1 633.23389894724971 92.429290934235951
562.50000000000000 2 2 4
1 634.99282399560991 86.879097882230326
687.50000000000000 1 3 4
1 627.77253060369821 85.244259105661811
812.50000000000000 1 3 4
1 644.84222573225099 86.097108978825460
906.00000000000000 1 3 4
1 650.81666944491030 87.583784624705416
968.50000000000000 1 3 4
1 653.41145691225802 88.976006235513253
1250.0000000000000 0 4 4
1 647.38275791817603 80.631828395930057
1750.0000000000000 0 4 4
1 652.33526755179935 81.859552080365006
=== Find next job to run ===
next job: 4 MD duplicate(s) at 300.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
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 937.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 8 MD duplicate(s) at 1000.0000000000000 K
300, 300, 4
Adaptive temp step = 100
300
500, 500, 4
Adaptive temp step = 100
500
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
937, 937, 4
Adaptive temp step = 100
937
1000, 1000, 4
Adaptive temp step = 100
1000
1000, 1000, 8
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1400 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 585.316549
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1500 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 5179.860820
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = -4612.383151
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1600 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -3678.683579
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1700 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -2240.659691
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.out
Collected 42 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 27
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
300 | 4 | 0 | 4
500 | 3 | 1 | 4
625 | 2 | 2 | 4
750 | 1 | 3 | 4
875 | 3 | 5 | 8
937 | 2 | 2 | 4
1000 | 0 | 8 | 8
1500 | 0 | 4 | 4
2000 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 639.41 K
Uncertainty = 79.55 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 639.41833060607155 79.941111962082616
300 4 0 4
500 3 1 4
625 2 2 4
750 1 3 4
875 3 5 8
937 2 2 4
1000 0 8 8
1500 0 4 4
2000 0 2 2
current fit
1 639.41833060607155 79.941111962082616
possibilities:
current fit
1 639.23397149009054 79.725586645709171
possibilities:
300.00000000000000 8 0 8
1 649.48040878742154 72.587341823846643
500.00000000000000 6 2 8
1 640.27273377088500 70.148967263628478
500.00000000000000 6 2 8
1 640.69608867779914 70.058734772316910
625.00000000000000 4 4 8
1 635.61794605328214 73.616915222214828
625.00000000000000 4 4 8
1 635.44622991240431 72.946197117591112
750.00000000000000 2 6 8
1 627.88754296002071 75.850242245180425
750.00000000000000 3 5 8
1 652.17306697709387 77.048469557727444
875.00000000000000 6 10 16
1 651.56651066429822 80.719552000684857
875.00000000000000 6 10 16
1 652.42870697119429 80.604462549287675
937.00000000000000 4 4 8
1 654.58749550494224 85.975660709251031
937.00000000000000 2 6 8
1 627.78378061378362 73.866989187879838
1000.0000000000000 0 16 16
1 626.18586622898761 70.110048262478657
1000.0000000000000 4 12 16
1 666.03391204805689 96.075652607205797
1500.0000000000000 0 8 8
1 640.23175300320838 74.620907818659020
1500.0000000000000 0 8 8
1 639.71124985048277 74.834048528336453
2000.0000000000000 0 4 4
1 640.82328466340402 77.218442073401690
400.00000000000000 3 1 4
1 610.97731445291492 76.355542116506925
562.50000000000000 2 2 4
1 620.32735584825832 73.800118618349799
687.50000000000000 1 3 4
1 617.89870233168040 75.351989829291426
812.50000000000000 1 3 4
1 634.52114515726794 77.089994870347354
906.00000000000000 1 3 4
1 639.16992663891176 78.761956494309487
968.50000000000000 1 3 4
1 639.90500708507659 79.700741614617769
1250.0000000000000 0 4 4
1 637.32944048685954 74.493479511547221
1750.0000000000000 0 4 4
1 640.91406702993584 75.035250814934940
=== Find next job to run ===
next job: 4 MD duplicate(s) at 300.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
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 937.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 8 MD duplicate(s) at 500.00000000000000 K
300, 300, 4
Adaptive temp step = 100
300
500, 500, 4
Adaptive temp step = 100
500
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
937, 937, 4
Adaptive temp step = 100
937
1000, 1000, 4
Adaptive temp step = 100
1000
500, 500, 8
Adaptive temp step = 100
500
Start running job (temp, id) 500 1400 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -1109.394254
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1500 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 1824.220700
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1600 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 2387.110427
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1700 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -675.775741
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.out
Collected 46 folders
Wrote phase_pred.csv
Label counts:
solid = 18
liquid = 28
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
300 | 4 | 0 | 4
500 | 6 | 2 | 8
625 | 2 | 2 | 4
750 | 1 | 3 | 4
875 | 3 | 5 | 8
937 | 2 | 2 | 4
1000 | 0 | 8 | 8
1500 | 0 | 4 | 4
2000 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 640.54 K
Uncertainty = 70.08 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 640.44036929199751 70.133854546112275
300 4 0 4
500 6 2 8
625 2 2 4
750 1 3 4
875 3 5 8
937 2 2 4
1000 0 8 8
1500 0 4 4
2000 0 2 2
current fit
1 640.44036929199751 70.133854546112275
possibilities:
current fit
1 640.32541334268501 70.279939598332462
possibilities:
300.00000000000000 8 0 8
1 646.94282522194328 66.156343836114161
500.00000000000000 12 4 16
1 642.41908687462046 60.021678383633201
500.00000000000000 12 4 16
1 642.38968664278968 60.539463002410798
625.00000000000000 4 4 8
1 637.16707596135018 65.586670064017085
625.00000000000000 4 4 8
1 637.34794483644453 65.352504821739288
750.00000000000000 2 6 8
1 630.92919756017250 65.938606264498219
750.00000000000000 3 5 8
1 651.09616550734665 68.678684559184234
875.00000000000000 6 10 16
1 651.95809731971735 71.015850269040470
875.00000000000000 6 10 16
1 652.70468908775581 70.907011482700085
937.00000000000000 4 4 8
1 656.32509796853026 75.744366008342269
937.00000000000000 2 6 8
1 628.29306726798063 63.595441512901111
1000.0000000000000 0 16 16
1 624.01311020532819 59.974351197121990
1000.0000000000000 4 12 16
1 671.26201139213981 85.170034173388288
1500.0000000000000 0 8 8
1 638.01628519015037 65.388258982737483
1500.0000000000000 0 8 8
1 638.15732145268555 65.202651607649784
2000.0000000000000 0 4 4
1 639.84021647839984 67.749907921285882
400.00000000000000 3 1 4
1 619.59068488598518 69.734960851547910
562.50000000000000 2 2 4
1 625.97006177535172 65.845405112569438
687.50000000000000 1 3 4
1 623.88980895909788 65.455870022144936
812.50000000000000 1 3 4
1 635.95396610297848 66.828025226954423
906.00000000000000 1 3 4
1 640.37002278929015 68.606657000840727
968.50000000000000 1 3 4
1 642.01069259563769 69.707847905753667
1250.0000000000000 0 4 4
1 636.13772793565408 64.481726853219399
1750.0000000000000 0 4 4
1 638.74288336869631 65.698900298465915
=== Find next job to run ===
next job: 4 MD duplicate(s) at 300.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
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 937.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 8 MD duplicate(s) at 937.00000000000000 K
300, 300, 4
Adaptive temp step = 100
300
500, 500, 4
Adaptive temp step = 100
500
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
937, 937, 4
Adaptive temp step = 100
937
1000, 1000, 4
Adaptive temp step = 100
1000
937, 937, 8
Adaptive temp step = 100
937
Start running job (temp, id) 937 1400 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 3246.512304
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 937 1500 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 5583.035560
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = -801.585436
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 937 1600 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -4962.416273
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 937 1700 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -2172.118700
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.out
Collected 50 folders
Wrote phase_pred.csv
Label counts:
solid = 19
liquid = 31
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
300 | 4 | 0 | 4
500 | 6 | 2 | 8
625 | 2 | 2 | 4
750 | 1 | 3 | 4
875 | 3 | 5 | 8
937 | 3 | 5 | 8
1000 | 0 | 8 | 8
1500 | 0 | 4 | 4
2000 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 640.94 K
Uncertainty = 69.36 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 641.12796840663407 69.577044107654984
300 4 0 4
500 6 2 8
625 2 2 4
750 1 3 4
875 3 5 8
937 3 5 8
1000 0 8 8
1500 0 4 4
2000 0 2 2
current fit
1 641.12796840663407 69.577044107654984
possibilities:
current fit
1 640.58739835032952 69.060827970549653
possibilities:
300.00000000000000 8 0 8
1 647.40825623099010 64.627510906234932
500.00000000000000 12 4 16
1 643.05677013802926 58.996775634463944
500.00000000000000 12 4 16
1 643.08850529435711 58.721002400751239
625.00000000000000 4 4 8
1 637.90496915957965 64.896950443967583
625.00000000000000 4 4 8
1 637.52662511317294 64.918896833243522
750.00000000000000 2 6 8
1 631.58084679069634 65.772533662284630
750.00000000000000 3 5 8
1 650.53527816884866 67.539674267270314
875.00000000000000 6 10 16
1 651.26970509531259 69.857291399378354
875.00000000000000 5 11 16
1 638.18877794913510 66.313179252120378
937.00000000000000 6 10 16
1 653.18362222088649 72.572530695451803
937.00000000000000 3 13 16
1 621.73726767459732 60.210719003522179
1000.0000000000000 0 16 16
1 626.58827598929633 60.657072952581892
1000.0000000000000 3 13 16
1 653.91107299621513 74.957741139020825
1500.0000000000000 0 8 8
1 639.82426772374879 64.687204805283741
1500.0000000000000 0 8 8
1 639.31551414455316 65.047339175778106
2000.0000000000000 0 4 4
1 641.27760498960254 67.131071420105144
400.00000000000000 3 1 4
1 619.78509629690143 67.879443003368792
562.50000000000000 2 2 4
1 626.48968694657981 64.852719176394160
687.50000000000000 1 3 4
1 624.49199179726918 65.436185644364585
812.50000000000000 1 3 4
1 636.63382835285893 66.651801637856778
906.00000000000000 1 3 4
1 640.63559985227994 68.082616618665085
968.50000000000000 0 4 4
1 631.01737317369782 63.895482518922954
1250.0000000000000 0 4 4
1 637.12411139224002 64.661122246124961
1750.0000000000000 0 4 4
1 640.50820235288052 65.313135164712349
=== Find next job to run ===
next job: 4 MD duplicate(s) at 300.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
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 937.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 968.50000000000000 K
300, 300, 4
Adaptive temp step = 100
300
500, 500, 4
Adaptive temp step = 100
500
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
937, 937, 4
Adaptive temp step = 100
937
1000, 1000, 4
Adaptive temp step = 100
1000
968, 968, 4
Adaptive temp step = 100
968
Start running job (temp, id) 968 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -1812.728126
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 968 1100 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -2053.511737
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 968 1200 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -1834.052840
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 968 1300 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -3699.489368
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.out
Collected 54 folders
Wrote phase_pred.csv
Label counts:
solid = 20
liquid = 34
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
300 | 4 | 0 | 4
500 | 6 | 2 | 8
625 | 2 | 2 | 4
750 | 1 | 3 | 4
875 | 3 | 5 | 8
937 | 3 | 5 | 8
968 | 1 | 3 | 4
1000 | 0 | 8 | 8
1500 | 0 | 4 | 4
2000 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 642.14 K
Uncertainty = 68.96 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 641.86893092287073 68.981998961797757
300 4 0 4
500 6 2 8
625 2 2 4
750 1 3 4
875 3 5 8
937 3 5 8
968 1 3 4
1000 0 8 8
1500 0 4 4
2000 0 2 2
current fit
1 641.86893092287073 68.981998961797757
possibilities:
current fit
1 641.57247912272430 68.980992542877559
possibilities:
300.00000000000000 8 0 8
1 648.79867339920975 64.220135403034277
500.00000000000000 12 4 16
1 644.16157985393022 58.016597491681409
500.00000000000000 12 4 16
1 643.78418529878127 58.340165110329913
625.00000000000000 4 4 8
1 638.38012264782844 64.516349471437849
625.00000000000000 4 4 8
1 638.54331612298620 64.581642159596768
750.00000000000000 2 6 8
1 632.72272580410538 66.177486778805616
750.00000000000000 3 5 8
1 650.95132862629566 67.057485735267861
875.00000000000000 6 10 16
1 651.26425556534628 69.500333170827375
875.00000000000000 5 11 16
1 639.40609423547642 66.098363539562357
937.00000000000000 6 10 16
1 653.24604561264050 71.753616729675258
937.00000000000000 5 11 16
1 642.13585723953372 67.849962677548959
968.00000000000000 2 6 8
1 642.21854210880451 68.860175313417173
968.00000000000000 1 7 8
1 632.85711239692137 64.144347094131589
1000.0000000000000 0 16 16
1 628.42985059205455 61.251293270250386
1000.0000000000000 2 14 16
1 644.23358809778858 68.886460153530862
1500.0000000000000 0 8 8
1 641.22555532577201 65.205955331398755
1500.0000000000000 0 8 8
1 641.38590201755790 64.857409897268994
2000.0000000000000 0 4 4
1 642.71494974296309 66.929664733172558
400.00000000000000 3 1 4
1 620.30074067327507 67.032385196601382
562.50000000000000 2 2 4
1 627.26330207823094 64.965643803140068
687.50000000000000 1 3 4
1 625.95613777412029 65.761578565239546
812.50000000000000 1 3 4
1 637.28854571709223 66.788508551163758
906.00000000000000 1 3 4
1 641.05406560210315 67.582076065532760
952.50000000000000 1 3 4
1 642.58250950419392 68.793746555350879
984.00000000000000 0 4 4
1 633.73031815210152 64.466337501328070
1250.0000000000000 0 4 4
1 639.35687583540107 64.624955407839565
1750.0000000000000 0 4 4
1 642.20981956628043 65.216529512345303
=== Find next job to run ===
next job: 4 MD duplicate(s) at 300.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
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 937.00000000000000 K
next job: 4 MD duplicate(s) at 968.00000000000000 K
next job: 4 MD duplicate(s) at 968.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 16 MD duplicate(s) at 500.00000000000000 K
300, 300, 4
Adaptive temp step = 100
300
500, 500, 4
Adaptive temp step = 100
500
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
937, 937, 4
Adaptive temp step = 100
937
968, 968, 4
Adaptive temp step = 100
968
968, 968, 4
Adaptive temp step = 100
968
1000, 1000, 4
Adaptive temp step = 100
1000
500, 500, 16
Adaptive temp step = 100
500
Start running job (temp, id) 500 1800 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 2178.857780
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1900 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -855.407710
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 2000 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 1273.098032
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 2100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 1497.701820
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 2200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -80.156260
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 2300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 4348.833010
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 2400 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -4051.683790
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 2500 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 1500.933828
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.out
Collected 62 folders
Wrote phase_pred.csv
Label counts:
solid = 28
liquid = 34
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
300 | 4 | 0 | 4
500 | 14 | 2 | 16
625 | 2 | 2 | 4
750 | 1 | 3 | 4
875 | 3 | 5 | 8
937 | 3 | 5 | 8
968 | 1 | 3 | 4
1000 | 0 | 8 | 8
1500 | 0 | 4 | 4
2000 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 690.97 K
Uncertainty = 52.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 691.11958184309105 52.701481683586145
300 4 0 4
500 14 2 16
625 2 2 4
750 1 3 4
875 3 5 8
937 3 5 8
968 1 3 4
1000 0 8 8
1500 0 4 4
2000 0 2 2
current fit
1 691.11958184309105 52.701481683586145
possibilities:
current fit
1 691.09174470181722 52.721817816436349
possibilities:
300.00000000000000 8 0 8
1 691.93658723674332 52.363247679055917
625.00000000000000 4 4 8
1 682.78706572474425 49.619657664831422
625.00000000000000 4 4 8
1 683.02465050140177 49.866033651647484
750.00000000000000 2 6 8
1 681.30609920093980 49.184621609683823
750.00000000000000 3 5 8
1 696.25837667207838 51.026532137668731
875.00000000000000 6 10 16
1 700.37159979693058 51.793969879076101
875.00000000000000 5 11 16
1 688.23249594307890 49.189347461843525
937.00000000000000 6 10 16
1 704.07924554980843 53.531529239074089
937.00000000000000 5 11 16
1 692.18663354145963 50.638058929403499
968.00000000000000 2 6 8
1 692.62017807975428 52.043054109850047
968.00000000000000 1 7 8
1 680.87999739340012 48.601193699572136
1000.0000000000000 0 16 16
1 674.72427983515365 46.203615063373725
1000.0000000000000 2 14 16
1 695.04136050050931 52.069249293722201
1500.0000000000000 0 8 8
1 687.77863648871391 50.423046401196586
1500.0000000000000 0 8 8
1 687.83715682919160 50.369972588267402
2000.0000000000000 0 4 4
1 690.17533780907456 51.339444160131414
400.00000000000000 3 1 4
1 671.38720534558013 55.958958827165759
562.50000000000000 2 2 4
1 674.10416039802101 50.842236189687554
687.50000000000000 1 3 4
1 674.59707139829572 48.929983989801350
812.50000000000000 1 3 4
1 686.19318790030763 50.232874815227277
906.00000000000000 1 3 4
1 690.77074698472620 51.231602649705053
952.50000000000000 1 3 4
1 692.22904853788452 51.771086659915035
984.00000000000000 0 4 4
1 681.09998433923511 48.748824034851580
1250.0000000000000 0 4 4
1 686.02699472795916 49.841502564203680
1750.0000000000000 0 4 4
1 689.09631637532686 50.844351317228693
=== Find next job to run ===
next job: 4 MD duplicate(s) at 300.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
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 937.00000000000000 K
next job: 4 MD duplicate(s) at 968.00000000000000 K
next job: 4 MD duplicate(s) at 968.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 8 MD duplicate(s) at 968.00000000000000 K
300, 300, 4
Adaptive temp step = 100
300
500, 500, 4
Adaptive temp step = 100
500
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
937, 937, 4
Adaptive temp step = 100
937
968, 968, 4
Adaptive temp step = 100
968
968, 968, 4
Adaptive temp step = 100
968
1000, 1000, 4
Adaptive temp step = 100
1000
968, 968, 8
Adaptive temp step = 100
968
Start running job (temp, id) 968 1400 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -2889.576887
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 968 1500 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -6284.205087
Step reduced to 0.005
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = -2542.606734
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 968 1600 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -2524.649740
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 968 1700 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -3399.420760
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.out
Collected 66 folders
Wrote phase_pred.csv
Label counts:
solid = 28
liquid = 38
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
300 | 4 | 0 | 4
500 | 14 | 2 | 16
625 | 2 | 2 | 4
750 | 1 | 3 | 4
875 | 3 | 5 | 8
937 | 3 | 5 | 8
968 | 1 | 7 | 8
1000 | 0 | 8 | 8
1500 | 0 | 4 | 4
2000 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 680.77 K
Uncertainty = 48.68 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 680.75976595164570 48.843704518867710
300 4 0 4
500 14 2 16
625 2 2 4
750 1 3 4
875 3 5 8
937 3 5 8
968 1 7 8
1000 0 8 8
1500 0 4 4
2000 0 2 2
current fit
1 680.75976595164570 48.843704518867710
possibilities:
current fit
1 680.77353713433718 48.657032482175978
possibilities:
300.00000000000000 8 0 8
1 681.50690317792146 48.173728988633734
625.00000000000000 4 4 8
1 673.42317073430809 45.861024226338799
625.00000000000000 4 4 8
1 673.46527588055699 45.860195008623442
750.00000000000000 2 6 8
1 672.80924622099485 46.017656445552326
750.00000000000000 3 5 8
1 686.75266248544415 47.056501294450072
875.00000000000000 6 10 16
1 691.01711145781701 48.241635794091081
875.00000000000000 5 11 16
1 680.31531539875982 46.489552476551914
937.00000000000000 6 10 16
1 693.59896050790701 50.384846740349225
937.00000000000000 4 12 16
1 674.14035254025896 45.552251328273293
968.00000000000000 2 14 16
1 675.69526337635716 46.058216368656986
968.00000000000000 3 13 16
1 684.67534769225415 48.322497980141449
1000.0000000000000 0 16 16
1 668.49108168757300 44.254342678187406
1000.0000000000000 1 15 16
1 677.00360808407186 46.405040213376523
1500.0000000000000 0 8 8
1 678.78142548483834 47.111235474989812
1500.0000000000000 0 8 8
1 678.74236973749544 47.224766376867692
2000.0000000000000 0 4 4
1 680.40058854102062 47.904146596272959
400.00000000000000 3 1 4
1 659.36213954585855 50.681120255187828
562.50000000000000 2 2 4
1 664.18856082024229 46.400354995421743
687.50000000000000 1 3 4
1 666.12821866324259 45.581216509219040
812.50000000000000 1 3 4
1 677.75255296800765 46.470193714614162
906.00000000000000 1 3 4
1 681.45931376937210 47.827967782960549
952.50000000000000 1 3 4
1 682.70032381143153 48.282042339660229
984.00000000000000 0 4 4
1 673.29147782434518 46.175059087487739
1250.0000000000000 0 4 4
1 677.88535338373663 46.703878271838619
1750.0000000000000 0 4 4
1 679.83742342647611 47.424669146225646
=== Find next job to run ===
next job: 4 MD duplicate(s) at 300.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
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 937.00000000000000 K
next job: 4 MD duplicate(s) at 968.00000000000000 K
next job: 4 MD duplicate(s) at 968.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 687.50000000000000 K
300, 300, 4
Adaptive temp step = 100
300
500, 500, 4
Adaptive temp step = 100
500
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
937, 937, 4
Adaptive temp step = 100
937
968, 968, 4
Adaptive temp step = 100
968
968, 968, 4
Adaptive temp step = 100
968
1000, 1000, 4
Adaptive temp step = 100
1000
687, 687, 4
Adaptive temp step = 100
687
Start running job (temp, id) 687 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 4579.813960
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 687 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -232.681807
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 687 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 1203.283371
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 687 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 695.939043
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.out
Collected 70 folders
Wrote phase_pred.csv
Label counts:
solid = 30
liquid = 40
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
300 | 4 | 0 | 4
500 | 14 | 2 | 16
625 | 2 | 2 | 4
687 | 2 | 2 | 4
750 | 1 | 3 | 4
875 | 3 | 5 | 8
937 | 3 | 5 | 8
968 | 1 | 7 | 8
1000 | 0 | 8 | 8
1500 | 0 | 4 | 4
2000 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 681.17 K
Uncertainty = 46.16 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 680.86729708529072 46.286161298249169
300 4 0 4
500 14 2 16
625 2 2 4
687 2 2 4
750 1 3 4
875 3 5 8
937 3 5 8
968 1 7 8
1000 0 8 8
1500 0 4 4
2000 0 2 2
current fit
1 680.86729708529072 46.286161298249169
possibilities:
current fit
1 681.08295771320820 46.293732190434326
possibilities:
MP accuracy achieved. Stopping code...
summary.out
======================================================================================================================================================
folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg
------ ---------------- ---------------- ----------- ------------------- ------------ ------------ ---------- ------------------ ------
1000/1 -5.085758 0.129355 1009.745553 23.322454 831.822496 -0.00000247 down 2.950e-05 P1 (1)
1000/2 -5.099041 0.130829 1021.257639 23.932889 3284.007653 -0.00000121 down 9.780e-06 P1 (1)
1000/3 -5.091053 0.128526 1003.275472 23.010377 1504.256376 -0.00000452 down 9.160e-06 P1 (1)
1000/4 -5.094539 0.127032 991.619639 23.626309 6142.827267 -0.00000438 down 4.160e-05 P1 (1)
1000/5 -5.111390 0.126598 988.230704 23.635167 5551.985489 -0.00000444 down 6.050e-06 P1 (1)
1000/6 -5.120832 0.126610 988.320589 23.334247 44.577099 -0.00000781 down 1.660e-05 P1 (1)
1000/7 -5.085124 0.130809 1021.098755 23.390674 3061.311518 -0.00000407 down 1.780e-05 P1 (1)
1000/8 -5.093510 0.125055 976.182298 23.563732 -1865.909717 -0.00000128 down 7.370e-05 P1 (1)
1500/1 -4.919539 0.188637 1472.503770 24.021038 3077.976946 0.00000015 up 1.510e-04 P1 (1)
1500/2 -4.924749 0.192041 1499.080220 23.805243 1529.386569 -0.00000095 down 1.160e-04 P1 (1)
1500/3 -4.917973 0.190475 1486.855515 23.924030 3655.485953 -0.00000039 down 1.500e-04 P1 (1)
1500/4 -4.913670 0.190999 1490.941705 23.935880 5087.965745 0.00000267 up 9.170e-05 P1 (1)
2000/1 -4.821766 0.252341 1969.779865 23.812829 8930.304335 0.00000202 up 3.310e-04 P1 (1)
2000/2 -4.830223 0.253376 1977.861725 24.271516 8472.659362 -0.00000023 down 2.960e-04 P1 (1)
300/1 -5.269048 0.039216 306.121741 21.062238 -2871.438179 0.00000001 up 5.050e-09 P1 (1)
300/2 -5.259734 0.039551 308.738852 21.131242 -2895.816162 -0.00000037 down 1.800e-07 P1 (1)
300/3 -5.264273 0.037924 296.034785 21.194812 -2875.224092 -0.00000017 down 6.890e-07 P1 (1)
300/4 -5.256370 0.038691 302.020367 20.991027 -1305.685841 0.00000003 up 2.900e-08 P1 (1)
500/1 -5.212980 0.064598 504.252270 21.854624 -1399.426915 -0.00000050 down 1.590e-06 P1 (1)
500/10 -5.220439 0.064402 502.725472 21.719979 -3695.955896 0.00000060 up 2.750e-06 P1 (1)
500/11 -5.212397 0.062109 484.824749 22.401364 -1413.335377 -0.00000109 down 2.750e-07 P1 (1)
500/12 -5.211463 0.064903 506.635432 22.374423 -4312.021093 -0.00000022 down 1.550e-07 P1 (1)
500/13 -5.232531 0.062366 486.829514 21.997136 -4143.410365 0.00000013 up 9.200e-07 P1 (1)
500/14 -5.245968 0.065847 514.002164 21.510823 -1081.903603 -0.00000210 down 1.980e-06 P1 (1)
500/15 -5.197214 0.064126 500.566619 22.665037 -1848.804944 -0.00000004 down 5.720e-07 P1 (1)
500/16 -5.209688 0.064528 503.705420 21.925834 -3988.881310 -0.00000016 down 5.760e-07 P1 (1)
500/2 -5.221181 0.064212 501.241899 21.550757 -1814.925271 -0.00000196 down 6.660e-07 P1 (1)
500/3 -5.225036 0.064852 506.236897 21.799948 -1250.147556 -0.00000099 down 5.480e-06 P1 (1)
500/4 -5.202251 0.064557 503.930469 21.721019 -402.418986 -0.00000003 down 1.240e-06 P1 (1)
500/5 -5.200960 0.064357 502.369310 22.311839 -4965.029378 -0.00000036 down 7.470e-07 P1 (1)
500/6 -5.205526 0.064918 506.749175 21.491001 -1980.589428 -0.00000001 down 8.000e-07 P1 (1)
500/7 -5.212455 0.063165 493.067780 21.612792 -416.242819 -0.00000047 down 5.060e-07 P1 (1)
500/8 -5.220623 0.066034 515.465883 22.069732 30.861509 -0.00000353 down 9.680e-06 P1 (1)
500/9 -5.199656 0.063563 496.171913 22.000082 -1226.425823 -0.00000162 down 8.430e-07 P1 (1)
625/1 -5.190878 0.077870 607.857476 22.616898 -2719.321443 0.00000078 up 7.050e-06 P1 (1)
625/2 -5.181696 0.078407 612.049429 22.794016 -133.839722 -0.00000125 down 1.060e-06 P1 (1)
625/3 -5.177819 0.080712 630.037083 22.727878 -2154.644185 -0.00000056 down 4.650e-06 P1 (1)
625/4 -5.175894 0.082208 641.718521 23.074870 -596.505309 -0.00000291 down 1.520e-06 P1 (1)
687/1 -5.198222 0.088260 688.961839 22.517704 -3938.872127 -0.00000261 down 1.510e-06 P1 (1)
687/2 -5.164568 0.087070 679.668723 22.849090 -2832.669604 -0.00000094 down 6.970e-06 P1 (1)
687/3 -5.181726 0.087807 685.424339 22.559041 -2103.598168 -0.00000197 down 2.510e-06 P1 (1)
687/4 -5.167209 0.088311 689.358800 23.570367 -2982.591307 -0.00000515 down 1.110e-04 P1 (1)
750/1 -5.162342 0.096424 752.691063 23.052642 -3361.573552 -0.00000291 down 1.110e-05 P1 (1)
750/2 -5.165770 0.098854 771.658246 22.991935 -4741.874944 -0.00000069 down 2.570e-06 P1 (1)
750/3 -5.151416 0.097034 757.454497 23.500386 -163.244389 -0.00000065 down 6.130e-06 P1 (1)
750/4 -5.158053 0.094449 737.271600 23.889002 -2019.369879 -0.00000204 down 4.190e-06 P1 (1)
875/1 -5.157009 0.113225 883.840201 22.868904 -201.537643 -0.00000372 down 1.380e-05 P1 (1)
875/2 -5.140424 0.115242 899.582148 23.674526 -1002.940636 -0.00000536 down 2.320e-07 P1 (1)
875/3 -5.132137 0.113989 889.802530 22.949413 1390.031369 -0.00000370 down 7.480e-07 P1 (1)
875/4 -5.138851 0.115031 897.935672 23.365195 1041.951624 -0.00000351 down 1.480e-05 P1 (1)
875/5 -5.133162 0.112625 879.156593 23.226409 154.705918 -0.00000389 down 1.090e-04 P1 (1)
875/6 -5.154968 0.113118 883.001820 23.457044 -4992.443839 -0.00000186 down 4.330e-05 P1 (1)
875/7 -5.136739 0.110216 860.353242 23.247668 -3599.357309 -0.00000570 down 3.900e-06 P1 (1)
875/8 -5.141615 0.110903 865.712228 23.654139 -2885.095878 -0.00000293 down 1.120e-06 P1 (1)
937/1 -5.142663 0.122165 953.627741 23.602062 105.396005 -0.00000454 down 1.180e-05 P1 (1)
937/2 -5.113432 0.120071 937.281564 23.691459 641.550381 -0.00000440 down 8.190e-06 P1 (1)
937/3 -5.125229 0.116876 912.336073 23.816207 -5996.058371 -0.00000404 down 7.460e-07 P1 (1)
937/4 -5.132886 0.118546 925.376713 23.472645 3417.372521 -0.00000651 down 4.070e-07 P1 (1)
937/5 -5.135436 0.122905 959.397517 22.988908 -2635.246839 -0.00000344 down 4.810e-06 P1 (1)
937/6 -5.138982 0.119642 933.926048 23.313490 -1029.355550 -0.00000642 down 1.110e-04 P1 (1)
937/7 -5.122603 0.118934 928.403245 23.581830 -446.495179 -0.00000234 down 3.530e-07 P1 (1)
937/8 -5.113265 0.120512 940.723604 23.430781 190.915853 0.00000036 up 1.860e-05 P1 (1)
968/1 -5.106915 0.124857 974.634339 23.088427 3002.777734 -0.00000513 down 2.950e-06 P1 (1)
968/2 -5.123289 0.127366 994.220304 24.021669 6908.513258 -0.00000895 down 2.530e-05 P1 (1)
968/3 -5.132807 0.125995 983.524266 23.733923 -1134.522489 -0.00000371 down 1.870e-05 P1 (1)
968/4 -5.114173 0.124025 968.141042 23.107215 -3686.024027 -0.00000153 down 5.890e-06 P1 (1)
968/5 -5.099185 0.126848 990.183572 23.516395 1727.458166 -0.00000443 down 6.170e-06 P1 (1)
968/6 -5.104868 0.123446 963.625706 23.340713 -2434.195220 0.00000203 up 1.720e-05 P1 (1)
968/7 -5.117122 0.122697 957.777909 24.195597 -3239.901666 -0.00000351 down 9.000e-06 P1 (1)
968/8 -5.100189 0.119383 931.907937 23.211700 2518.207782 -0.00000125 down 3.320e-06 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.out
Collected 70 folders
Wrote phase_pred.csv
Label counts:
solid = 30
liquid = 40
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
300 | 4 | 0 | 4
500 | 14 | 2 | 16
625 | 2 | 2 | 4
687 | 2 | 2 | 4
750 | 1 | 3 | 4
875 | 3 | 5 | 8
937 | 3 | 5 | 8
968 | 1 | 7 | 8
1000 | 0 | 8 | 8
1500 | 0 | 4 | 4
2000 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 681.22 K
Uncertainty = 46.17 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/cost_table.out
Collected 148 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 70
Total log files (incl. subruns) = 148
Total wall time = 26:14:06
Total seconds = 94446
Total GPU hours = 26.23
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 681.2212799444924
STD_LMP = 46.17036714146712
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -5.13720455
PBE_energy_eV_per_atom = -5.09349085
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -5.14884387
PBE_energy_eV_per_atom = -5.10613427
DH_LMP_raw_PBE = -0.01163932 eV/atom
DH_LMP_PBE = -0.01163932 eV/atom
DH_PBE = -0.01264342 eV/atom
Cp_solid_PBE = 2.21984829e-04 eV/atom/K
Cp_liquid_PBE = 2.66389359e-04 eV/atom/K
Cp_avg_PBE = 2.44187094e-04 eV/atom/K
DeltaT_PBE = 0.00 K
DH_raw_PBE = -0.01264342 eV/atom
MT_PBE = 739.98864537 K
Phosphorus - black
1.0
3.3164000511 0.0000000000 0.0000000000
0.0000000000 10.4840002060 0.0000000000
0.0000000000 0.0000000000 4.3793001175
P
8
Direct
0.000000000 0.101620004 0.080679998
0.000000000 0.898379982 0.919319987
0.000000000 0.398379982 0.580680013
0.000000000 0.601620018 0.419319987
0.500000000 0.601620018 0.080679998
0.500000000 0.398379982 0.919319987
0.500000000 0.898379982 0.580680013
0.500000000 0.101620004 0.419319987
No output files have been received yet.