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:
3.3817196553450040 -10.145158966035012 2.9651151191751000
3.3817196553450040 3.3817196553450040 8.8953453575253008
-10.145158966035012 -3.3817196553450040 2.9651151191751000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.097 10.099 11.097 99.951 85.906 88.209
In UNIT-cell, number of atoms: 2 2 8 total: 12
Inverse Matrix is:
3.2856393325062752E-002 1.6428196662531380E-002 -8.2140983312656887E-002
-8.2140983312656887E-002 3.2856393325062752E-002 -1.6428196662531380E-002
1.8736390771570174E-002 9.3681953857850886E-002 3.7472781543140349E-002
In SUPER-cell, number of atoms: 18 18 72 total: 108
POSCAR_STRCT atoms = 108
Accepted radius = 11 with 108 atoms
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/projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps
['Yb', 'P', 'O']
elements: ['Yb', 'P', 'O']
counts: [18, 18, 72]
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 = 53142.183600
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 23513.207600
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 312.292432
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 15006.357710
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = -5775.952380
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 3
Current scale = 1.0250000000000001
Pressure = 5178.357620
Step reduced to 0.0025
New scale = 1.0275
==============================
Iteration 4
Current scale = 1.0275
Pressure = -843.221110
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = 16541.822530
New scale = 1.0375
==============================
Iteration 2
Current scale = 1.0375
Pressure = 3716.179800
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0375
==============================
Iteration 1
Current scale = 1.0375
Pressure = 33705.775700
New scale = 1.0475
==============================
Iteration 2
Current scale = 1.0475
Pressure = 20477.130100
New scale = 1.0575
==============================
Iteration 3
Current scale = 1.0575
Pressure = 7245.306170
New scale = 1.0675000000000001
==============================
Iteration 4
Current scale = 1.0675000000000001
Pressure = -2354.300900
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1514.74 K
Uncertainty = 7235.22 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7249.5888070676101
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.0675000000000001
==============================
Iteration 1
Current scale = 1.0675000000000001
Pressure = -18898.481780
Step reduced to 0.005
New scale = 1.0625000000000002
==============================
Iteration 2
Current scale = 1.0625000000000002
Pressure = -16685.550446
New scale = 1.0575000000000003
==============================
Iteration 3
Current scale = 1.0575000000000003
Pressure = -3985.811100
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1771.86 K
Uncertainty = 6978.06 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1771.8571099999999 6970.9712802183449
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 K
1875, 1875, 1
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1000 ...
Using closest available scale or default: 1.0675000000000001
==============================
Iteration 1
Current scale = 1.0675000000000001
Pressure = -3300.668780
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1793.55 K
Uncertainty = 6982.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1793.5516874999998 6982.9780807763727
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0575000000000003
==============================
Iteration 1
Current scale = 1.0575000000000003
Pressure = -15197.460412
Step reduced to 0.005
New scale = 1.0525000000000004
==============================
Iteration 2
Current scale = 1.0525000000000004
Pressure = 5761.710630
Step reduced to 0.0025
New scale = 1.0550000000000004
==============================
Iteration 3
Current scale = 1.0550000000000004
Pressure = -2333.285900
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = -11544.705730
Step reduced to 0.005
New scale = 1.0500000000000005
==============================
Iteration 2
Current scale = 1.0500000000000005
Pressure = -301.049082
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = 5360.313480
New scale = 1.0600000000000005
==============================
Iteration 2
Current scale = 1.0600000000000005
Pressure = -9122.735778
Step reduced to 0.005
New scale = 1.0550000000000006
==============================
Iteration 3
Current scale = 1.0550000000000006
Pressure = -9393.128412
New scale = 1.0500000000000007
==============================
Iteration 4
Current scale = 1.0500000000000007
Pressure = 7712.587470
Step reduced to 0.0025
New scale = 1.0525000000000007
==============================
Iteration 5
Current scale = 1.0525000000000007
Pressure = -3848.762101
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0675000000000001
==============================
Iteration 1
Current scale = 1.0675000000000001
Pressure = -8998.103322
Step reduced to 0.005
New scale = 1.0625000000000002
==============================
Iteration 2
Current scale = 1.0625000000000002
Pressure = -2765.857010
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0625000000000002
==============================
Iteration 1
Current scale = 1.0625000000000002
Pressure = 2994.596730
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0625000000000002
==============================
Iteration 1
Current scale = 1.0625000000000002
Pressure = -3993.169860
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/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
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 2 | 2 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1666.10 K
Uncertainty = 289.45 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1664.2347810291672 290.75094147675463
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 2 2 4
1875 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 1 MD duplicate(s) at 1625.0000000000000 K
1625, 1625, 1
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1000 ...
Using closest available scale or default: 1.0525000000000007
==============================
Iteration 1
Current scale = 1.0525000000000007
Pressure = 2975.115230
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1625, 1625, 1
Adaptive temp step = 100
1625
Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 0 | 1 | 1
1750 | 2 | 2 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1655.11 K
Uncertainty = 7163.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1655.1142880000002 7158.8753219680457
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 0 1 1
1750 2 2 4
1875 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
1500, 1500, 4
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.0375
==============================
Iteration 1
Current scale = 1.0375
Pressure = 4854.765540
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.0375
==============================
Iteration 1
Current scale = 1.0375
Pressure = -4121.325074
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 1.0375
==============================
Iteration 1
Current scale = 1.0375
Pressure = 13232.351570
New scale = 1.0475
==============================
Iteration 2
Current scale = 1.0475
Pressure = -16993.908874
Step reduced to 0.005
New scale = 1.0425000000000002
==============================
Iteration 3
Current scale = 1.0425000000000002
Pressure = -9844.221450
New scale = 1.0375000000000003
==============================
Iteration 4
Current scale = 1.0375000000000003
Pressure = 7280.810111
Step reduced to 0.0025
New scale = 1.0400000000000003
==============================
Iteration 5
Current scale = 1.0400000000000003
Pressure = 15556.690550
New scale = 1.0425000000000002
Now running full trajectory...
Completed!
==============================
1625, 1625, 4
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1100 ...
Using scale from current temperature folder: 1.0525000000000007
==============================
Iteration 1
Current scale = 1.0525000000000007
Pressure = 1008.460980
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1200 ...
Using scale from current temperature folder: 1.0525000000000007
==============================
Iteration 1
Current scale = 1.0525000000000007
Pressure = 574.089710
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1300 ...
Using scale from current temperature folder: 1.0525000000000007
==============================
Iteration 1
Current scale = 1.0525000000000007
Pressure = -4572.399900
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/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
1000 | 1 | 0 | 1
1500 | 3 | 1 | 4
1625 | 1 | 3 | 4
1750 | 2 | 2 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1596.61 K
Uncertainty = 7003.35 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1596.6129145000000 6995.1730589693143
500 1 0 1
1000 1 0 1
1500 3 1 4
1625 1 3 4
1750 2 2 4
1875 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 1 MD duplicate(s) at 1250.0000000000000 K
1250, 1250, 1
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = 15061.534500
New scale = 1.0375
==============================
Iteration 2
Current scale = 1.0375
Pressure = -1802.544150
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1250, 1250, 1
Adaptive temp step = 100
1250
Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1500 | 3 | 1 | 4
1625 | 1 | 3 | 4
1750 | 2 | 2 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1607.39 K
Uncertainty = 6992.51 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1607.3902219999998 6988.9311216034921
500 1 0 1
1000 1 0 1
1250 1 0 1
1500 3 1 4
1625 1 3 4
1750 2 2 4
1875 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 1 MD duplicate(s) at 1375.0000000000000 K
1375, 1375, 1
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1000 ...
Using closest available scale or default: 1.0375
==============================
Iteration 1
Current scale = 1.0375
Pressure = -4664.642920
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1375, 1375, 1
Adaptive temp step = 100
1375
Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 1 | 0 | 1
1500 | 3 | 1 | 4
1625 | 1 | 3 | 4
1750 | 2 | 2 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1639.15 K
Uncertainty = 296.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1639.2208383355903 295.67884790042694
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 1 0 1
1500 3 1 4
1625 1 3 4
1750 2 2 4
1875 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
1375, 1375, 4
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1100 ...
Using scale from current temperature folder: 1.0375
==============================
Iteration 1
Current scale = 1.0375
Pressure = -4706.842730
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1200 ...
Using scale from current temperature folder: 1.0375
==============================
Iteration 1
Current scale = 1.0375
Pressure = -6324.757610
Step reduced to 0.005
New scale = 1.0325000000000002
==============================
Iteration 2
Current scale = 1.0325000000000002
Pressure = -623.241382
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1300 ...
Using scale from current temperature folder: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = -2173.086720
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 3 | 1 | 4
1500 | 3 | 1 | 4
1625 | 1 | 3 | 4
1750 | 2 | 2 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1560.02 K
Uncertainty = 6534.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1560.0160614400002 6520.4024959185072
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 3 1 4
1500 3 1 4
1625 1 3 4
1750 2 2 4
1875 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 1.0375
==============================
Iteration 1
Current scale = 1.0375
Pressure = -4758.722130
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.0375
==============================
Iteration 1
Current scale = 1.0375
Pressure = -3094.092991
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.0375
==============================
Iteration 1
Current scale = 1.0375
Pressure = 2146.225780
Converged!
Now running full trajectory...
Completed!
==============================
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.out
Collected 27 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 4 | 0 | 4
1375 | 3 | 1 | 4
1500 | 3 | 1 | 4
1625 | 1 | 3 | 4
1750 | 2 | 2 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1606.76 K
Uncertainty = 127.39 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1606.3897351365977 127.56343650114535
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 3 1 4
1500 3 1 4
1625 1 3 4
1750 2 2 4
1875 0 4 4
2000 0 1 1
current fit
1 1606.3897351365977 127.56343650114535
possibilities:
current fit
1 1606.6366596031069 128.39316404293379
possibilities:
500.00000000000000 2 0 2
1 1605.2577331013779 126.53254241157745
1000.0000000000000 2 0 2
1 1603.4468421279248 116.79536157622643
1000.0000000000000 2 0 2
1 1603.1733696999756 115.43118653013704
1250.0000000000000 8 0 8
1 1604.8717056112821 90.224797505211896
1250.0000000000000 7 1 8
1 1645.3055095253883 257.41032375813859
1375.0000000000000 6 2 8
1 1608.8065900128015 136.32207588621191
1375.0000000000000 7 1 8
1 1616.3924863101208 88.352397460697958
1500.0000000000000 6 2 8
1 1623.6392631273825 121.95443778673402
1500.0000000000000 4 4 8
1 1551.3652466004573 118.88829465128781
1625.0000000000000 2 6 8
1 1566.9026148511705 88.289951370866774
1625.0000000000000 5 3 8
1 1644.9445214138841 1075.1502917190119
1750.0000000000000 4 4 8
1 1655.4788954120052 182.86735584860332
1750.0000000000000 2 6 8
1 1553.4872486350939 70.924303004226857
1875.0000000000000 0 8 8
1 1565.5045293163892 72.868785665134311
1875.0000000000000 2 6 8
1 1620.2924841660001 707.55305947494992
2000.0000000000000 0 2 2
1 1588.1703562182070 96.017951234831216
750.00000000000000 4 0 4
1 1602.0882067410791 113.66413380435581
1125.0000000000000 4 0 4
1 1600.0157966777888 94.779736303263491
1312.5000000000000 3 1 4
1 1613.5463311289652 169.26569047889186
1437.5000000000000 3 1 4
1 1611.9776956941585 121.59295592456269
1562.5000000000000 2 2 4
1 1598.4949213731911 114.01788235625584
1687.5000000000000 1 3 4
1 1576.9643644360185 87.775606530171984
1812.5000000000000 1 3 4
1 1592.8229654755667 95.635137583385557
1937.5000000000000 0 4 4
1 1568.5303676300055 73.267268394316687
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 2 MD duplicate(s) at 2000.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 2
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0675000000000001
==============================
Iteration 1
Current scale = 1.0675000000000001
Pressure = -3494.885034
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.out
Collected 28 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 4 | 0 | 4
1375 | 3 | 1 | 4
1500 | 3 | 1 | 4
1625 | 1 | 3 | 4
1750 | 2 | 2 | 4
1875 | 0 | 4 | 4
2000 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1588.54 K
Uncertainty = 96.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1589.1958963185843 96.739056089767033
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 3 1 4
1500 3 1 4
1625 1 3 4
1750 2 2 4
1875 0 4 4
2000 0 2 2
current fit
1 1589.1958963185843 96.739056089767033
possibilities:
current fit
1 1588.8468458320599 96.463917250252365
possibilities:
500.00000000000000 2 0 2
1 1588.6268096544131 96.964596841470239
1000.0000000000000 2 0 2
1 1589.1894310963407 92.920346712796501
1000.0000000000000 2 0 2
1 1588.7754933249471 92.633707081570364
1250.0000000000000 8 0 8
1 1596.1902554794817 79.248262667127108
1250.0000000000000 7 1 8
1 1585.4886108400781 133.88048512624519
1375.0000000000000 6 2 8
1 1586.4132651637697 97.867380428727841
1375.0000000000000 7 1 8
1 1607.0248469990188 76.609649566243561
1500.0000000000000 6 2 8
1 1605.0043198726828 90.053960229555187
1500.0000000000000 4 4 8
1 1538.3423756570721 93.279042338165951
1625.0000000000000 2 6 8
1 1561.4661829901243 78.931073896433745
1625.0000000000000 5 3 8
1 1697.1219138488350 170.58945967056042
1750.0000000000000 4 4 8
1 1621.1902426623931 112.79510884863468
1750.0000000000000 2 6 8
1 1552.0808261046589 68.482089753292513
1875.0000000000000 0 8 8
1 1563.0194223573217 69.816271493789486
1875.0000000000000 2 6 8
1 1655.6215887120673 176.49660378680730
2000.0000000000000 0 4 4
1 1575.5518739958977 79.108814674648727
750.00000000000000 4 0 4
1 1588.5071067423123 93.099395262940575
1125.0000000000000 4 0 4
1 1590.7381838372278 83.343808047497916
1312.5000000000000 3 1 4
1 1583.2254086507094 111.25149449849761
1437.5000000000000 3 1 4
1 1593.0236121790483 91.016764411130723
1562.5000000000000 2 2 4
1 1584.1570791203881 88.305880898459108
1687.5000000000000 1 3 4
1 1571.1313916348306 78.771805534974703
1812.5000000000000 1 3 4
1 1586.0929309320584 85.960118817963121
1937.5000000000000 0 4 4
1 1566.1408718557193 71.004796899674361
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0675000000000001
==============================
Iteration 1
Current scale = 1.0675000000000001
Pressure = -7321.921610
Step reduced to 0.005
New scale = 1.0625000000000002
==============================
Iteration 2
Current scale = 1.0625000000000002
Pressure = -211.972705
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0625000000000002
==============================
Iteration 1
Current scale = 1.0625000000000002
Pressure = 10989.646710
New scale = 1.0725000000000002
==============================
Iteration 2
Current scale = 1.0725000000000002
Pressure = 3244.940343
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.out
Collected 30 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 14
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 4 | 0 | 4
1375 | 3 | 1 | 4
1500 | 3 | 1 | 4
1625 | 1 | 3 | 4
1750 | 2 | 2 | 4
1875 | 0 | 4 | 4
2000 | 1 | 3 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1639.08 K
Uncertainty = 167.59 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1639.5262933332369 167.94404561147039
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 3 1 4
1500 3 1 4
1625 1 3 4
1750 2 2 4
1875 0 4 4
2000 1 3 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 1 MD duplicate(s) at 2200.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
2200, 2200, 1
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1000 ...
Using closest available scale or default: 1.0725000000000002
==============================
Iteration 1
Current scale = 1.0725000000000002
Pressure = 4409.758780
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.out
Collected 31 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 15
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 4 | 0 | 4
1375 | 3 | 1 | 4
1500 | 3 | 1 | 4
1625 | 1 | 3 | 4
1750 | 2 | 2 | 4
1875 | 0 | 4 | 4
2000 | 1 | 3 | 4
2200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1614.90 K
Uncertainty = 119.80 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1614.9062874444419 119.67557063251736
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 3 1 4
1500 3 1 4
1625 1 3 4
1750 2 2 4
1875 0 4 4
2000 1 3 4
2200 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1100 ...
Using scale from current temperature folder: 1.0725000000000002
==============================
Iteration 1
Current scale = 1.0725000000000002
Pressure = -8441.318285
Step reduced to 0.005
New scale = 1.0675000000000003
==============================
Iteration 2
Current scale = 1.0675000000000003
Pressure = 4412.617510
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.0675000000000003
==============================
Iteration 1
Current scale = 1.0675000000000003
Pressure = 2450.908134
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.0675000000000003
==============================
Iteration 1
Current scale = 1.0675000000000003
Pressure = 11991.284900
New scale = 1.0775000000000003
==============================
Iteration 2
Current scale = 1.0775000000000003
Pressure = -7655.975200
Step reduced to 0.005
New scale = 1.0725000000000005
==============================
Iteration 3
Current scale = 1.0725000000000005
Pressure = -617.695030
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.out
Collected 34 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 18
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 4 | 0 | 4
1375 | 3 | 1 | 4
1500 | 3 | 1 | 4
1625 | 1 | 3 | 4
1750 | 2 | 2 | 4
1875 | 0 | 4 | 4
2000 | 1 | 3 | 4
2200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1594.85 K
Uncertainty = 89.68 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1594.6607137892854 89.604951734397559
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 3 1 4
1500 3 1 4
1625 1 3 4
1750 2 2 4
1875 0 4 4
2000 1 3 4
2200 0 4 4
current fit
1 1594.6607137892854 89.604951734397559
possibilities:
current fit
1 1595.0892822173237 89.640916202133312
possibilities:
500.00000000000000 2 0 2
1 1594.7012444776140 89.717626119628719
1000.0000000000000 2 0 2
1 1596.1094708296218 87.920809183594898
1000.0000000000000 2 0 2
1 1596.3923828550530 87.921444990597294
1250.0000000000000 8 0 8
1 1609.5548800557772 78.169457231899131
1250.0000000000000 7 1 8
1 1575.2911362307882 96.639089544646382
1375.0000000000000 6 2 8
1 1590.9086851651743 85.551768082618153
1375.0000000000000 7 1 8
1 1622.0900807475541 75.475815867605448
1500.0000000000000 6 2 8
1 1610.7912286254527 81.082585186330633
1500.0000000000000 4 4 8
1 1542.6878988128815 89.391582369480659
1625.0000000000000 2 6 8
1 1567.6336741773832 81.799245479534775
1625.0000000000000 5 3 8
1 1666.0310104629575 88.878813789937027
1750.0000000000000 4 4 8
1 1615.4470404000556 90.646653442259463
1750.0000000000000 2 6 8
1 1560.2166778146013 75.543745454432141
1875.0000000000000 0 8 8
1 1572.8294829057929 76.036293305624753
1875.0000000000000 3 5 8
1 1666.0146815549281 129.76049391082023
2000.0000000000000 2 6 8
1 1601.5949127667436 92.249367460474161
2000.0000000000000 1 7 8
1 1579.9724354327652 77.077366018670261
2200.0000000000000 0 8 8
1 1585.9324255578056 79.230046110958881
750.00000000000000 4 0 4
1 1595.4276697089181 87.927518289317632
1125.0000000000000 4 0 4
1 1603.1320599963110 81.298987599442697
1312.5000000000000 3 1 4
1 1582.5656666441760 89.895647622754950
1437.5000000000000 3 1 4
1 1600.3598725472523 82.392860180659241
1562.5000000000000 2 2 4
1 1589.1582118478466 83.103387745354482
1687.5000000000000 1 3 4
1 1577.9495403041765 80.908450928088712
1812.5000000000000 1 3 4
1 1591.9326764658308 84.222577199295159
1937.5000000000000 0 4 4
1 1577.4656049569044 76.449899395780335
2100.0000000000000 0 4 4
1 1583.7905476475664 78.625614186627203
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 8 MD duplicate(s) at 1375.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
1375, 1375, 8
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1400 ...
Using scale from current temperature folder: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = 11492.543200
New scale = 1.0425000000000002
==============================
Iteration 2
Current scale = 1.0425000000000002
Pressure = -4760.894430
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1500 ...
Using scale from current temperature folder: 1.0425000000000002
==============================
Iteration 1
Current scale = 1.0425000000000002
Pressure = -7268.692380
Step reduced to 0.005
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = -5164.257000
New scale = 1.0325000000000004
==============================
Iteration 3
Current scale = 1.0325000000000004
Pressure = 2455.136040
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1600 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 1765.583460
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1700 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 1065.972130
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.out
Collected 38 folders
Wrote phase_pred.csv
Label counts:
solid = 19
liquid = 19
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 4 | 0 | 4
1375 | 6 | 2 | 8
1500 | 3 | 1 | 4
1625 | 1 | 3 | 4
1750 | 2 | 2 | 4
1875 | 0 | 4 | 4
2000 | 1 | 3 | 4
2200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1590.98 K
Uncertainty = 85.21 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1590.5095765671549 85.328012344688489
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 6 2 8
1500 3 1 4
1625 1 3 4
1750 2 2 4
1875 0 4 4
2000 1 3 4
2200 0 4 4
current fit
1 1590.5095765671549 85.328012344688489
possibilities:
current fit
1 1590.9759509522983 85.200934362463570
possibilities:
500.00000000000000 2 0 2
1 1590.9536963835249 85.309185888747791
1000.0000000000000 2 0 2
1 1591.5347483410608 84.059233663047195
1000.0000000000000 2 0 2
1 1591.6746865578425 83.982004718927271
1250.0000000000000 8 0 8
1 1602.4115325245020 76.828752145069245
1250.0000000000000 7 1 8
1 1578.1447116261568 91.761277130869928
1375.0000000000000 12 4 16
1 1587.3061133740184 80.573150119344916
1375.0000000000000 14 2 16
1 1627.5412752818686 70.574013046790014
1500.0000000000000 6 2 8
1 1605.5337888584024 79.883958691072152
1500.0000000000000 4 4 8
1 1547.6261163060030 80.946690024213879
1625.0000000000000 2 6 8
1 1567.2227716448576 75.699378693397406
1625.0000000000000 5 3 8
1 1659.1671424915351 92.290748252382059
1750.0000000000000 4 4 8
1 1612.1531235018360 87.151254936429922
1750.0000000000000 2 6 8
1 1556.4996715870459 69.710522324557687
1875.0000000000000 0 8 8
1 1566.8585424750506 70.617191506663147
1875.0000000000000 3 5 8
1 1667.8111222597886 128.15983254456276
2000.0000000000000 2 6 8
1 1599.0751693331792 86.240473648325107
2000.0000000000000 1 7 8
1 1572.8400338030547 72.458434617950786
2200.0000000000000 0 8 8
1 1578.7423017250287 74.446510100382753
750.00000000000000 4 0 4
1 1591.0693154704843 84.575327691154129
1125.0000000000000 4 0 4
1 1595.8300451512953 78.940049893543971
1312.5000000000000 3 1 4
1 1582.5847451545633 85.859165942764221
1437.5000000000000 3 1 4
1 1596.4797951552189 80.220905806184490
1562.5000000000000 2 2 4
1 1586.3449116347351 79.220515518408249
1687.5000000000000 1 3 4
1 1574.9894374904425 75.977777871876853
1812.5000000000000 1 3 4
1 1588.2139494058711 79.269410859837294
1937.5000000000000 0 4 4
1 1571.2495652380717 71.442046475889441
2100.0000000000000 0 4 4
1 1576.3935404910428 73.260432872560486
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 8 MD duplicate(s) at 1750.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
1750, 1750, 8
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1400 ...
Using scale from current temperature folder: 1.0525000000000007
==============================
Iteration 1
Current scale = 1.0525000000000007
Pressure = -389.705415
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1500 ...
Using scale from current temperature folder: 1.0525000000000007
==============================
Iteration 1
Current scale = 1.0525000000000007
Pressure = -2472.764030
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1600 ...
Using scale from current temperature folder: 1.0525000000000007
==============================
Iteration 1
Current scale = 1.0525000000000007
Pressure = 3924.264420
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1700 ...
Using scale from current temperature folder: 1.0525000000000007
==============================
Iteration 1
Current scale = 1.0525000000000007
Pressure = -4632.358340
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.out
Collected 42 folders
Wrote phase_pred.csv
Label counts:
solid = 19
liquid = 23
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 4 | 0 | 4
1375 | 6 | 2 | 8
1500 | 3 | 1 | 4
1625 | 1 | 3 | 4
1750 | 2 | 6 | 8
1875 | 0 | 4 | 4
2000 | 1 | 3 | 4
2200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1556.63 K
Uncertainty = 69.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1556.2363345650081 70.044474718942581
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 6 2 8
1500 3 1 4
1625 1 3 4
1750 2 6 8
1875 0 4 4
2000 1 3 4
2200 0 4 4
current fit
1 1556.2363345650081 70.044474718942581
possibilities:
current fit
1 1556.3391818609034 69.859988032644864
possibilities:
MP accuracy achieved. Stopping code...
summary.out
======================================================================================================================================================
folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg
------ ---------------- ---------------- ----------- ------------------- ------------ ------------ ---------- ------------------ ---
1000/1 -6.836956 0.130333 1012.987702 13.176088 -1548.589030 0.00000013 up 7.720e-08
1250/1 -6.780969 0.159731 1241.482320 13.886126 -2680.354969 0.00000321 up 2.110e-08
1250/2 -6.788750 0.160747 1249.373870 13.904434 -4207.884429 0.00000060 up 7.170e-07
1250/3 -6.776889 0.159789 1241.932780 14.164542 -3657.010540 0.00000386 up 1.430e-06
1250/4 -6.785743 0.160909 1250.634185 14.001589 -2883.138533 0.00000134 up 9.440e-07
1375/1 -6.769546 0.174863 1359.090530 13.685274 -932.276949 0.00000202 up 1.050e-07
1375/2 -6.759921 0.174481 1356.120225 14.063911 8494.048685 0.00000269 up 4.100e-06
1375/3 -6.772809 0.177178 1377.081525 13.916188 -5516.769450 0.00000226 up 1.280e-07
1375/4 -6.760402 0.174577 1356.866730 14.248914 -1592.657123 0.00000374 up 2.390e-06
1375/5 -6.764491 0.177860 1382.385325 14.077071 3576.111312 0.00000298 up 3.220e-07
1375/6 -6.757289 0.172778 1342.884730 14.154428 -6919.402490 0.00000314 up 4.350e-07
1375/7 -6.764707 0.176497 1371.793875 13.885410 4934.012213 0.00000346 up 3.190e-06
1375/8 -6.766043 0.176736 1373.651855 14.154832 -3000.458418 0.00000339 up 2.650e-07
1500/1 -6.748232 0.192956 1499.715525 13.962824 -8624.377776 0.00000229 up 1.610e-06
1500/2 -6.745626 0.193992 1507.770020 14.120848 -466.041604 0.00000287 up 5.460e-07
1500/3 -6.753126 0.192993 1500.002030 14.129161 4294.867446 0.00000158 up 1.510e-06
1500/4 -6.731764 0.192707 1497.778475 14.559289 9439.389915 0.00000337 up 7.830e-06
1625/1 -6.701555 0.207322 1611.375095 14.722344 10814.677354 0.00000517 up 8.490e-06
1625/2 -6.732592 0.204997 1593.302490 15.233515 6419.658918 0.00000002 up 9.740e-06
1625/3 -6.712972 0.209518 1628.438775 14.937455 12665.576560 0.00000041 up 2.720e-06
1625/4 -6.703586 0.205946 1600.675555 14.671003 7271.671500 0.00000370 up 7.350e-06
1750/1 -6.692550 0.223186 1734.671485 14.923993 14369.578363 0.00000221 up 1.850e-07
1750/2 -6.700093 0.224462 1744.586775 15.212349 6004.710613 0.00000155 up 1.330e-06
1750/3 -6.712120 0.226486 1760.321935 15.219350 9202.222262 0.00000184 up 6.130e-06
1750/4 -6.737851 0.223809 1739.512440 15.397920 9018.320860 -0.00000283 down 1.470e-05
1750/5 -6.709986 0.225536 1752.937865 15.373241 6992.503115 -0.00000035 down 9.960e-06
1750/6 -6.710511 0.224608 1745.726225 15.203932 8817.619081 0.00000323 up 5.970e-06
1750/7 -6.688192 0.227209 1765.941275 15.342859 7399.583326 0.00000188 up 2.030e-05
1750/8 -6.697322 0.220977 1717.502520 15.228357 9370.372088 0.00000083 up 1.240e-05
1875/1 -6.683602 0.242798 1887.102105 15.145510 11622.893701 -0.00000479 down 7.290e-06
1875/2 -6.665204 0.240217 1867.039955 15.512372 3755.926435 0.00000090 up 1.080e-05
1875/3 -6.692565 0.240169 1866.668315 15.363568 13478.365785 0.00000127 up 2.270e-05
1875/4 -6.683213 0.238788 1855.936505 15.347909 9309.286876 0.00000132 up 5.790e-06
2000/1 -6.660488 0.255345 1984.620215 15.581143 6298.226530 0.00000247 up 1.810e-05
2000/2 -6.668691 0.257903 2004.503860 15.542953 6645.397944 -0.00000145 down 6.490e-06
2000/3 -6.681369 0.254673 1979.400890 15.778721 3793.007677 0.00000264 up 7.150e-06
2000/4 -6.669365 0.259550 2017.306645 15.735598 4891.895650 0.00000044 up 8.370e-07
2200/1 -6.640744 0.282089 2192.487695 15.987054 4174.766082 0.00000145 up 5.740e-05
2200/2 -6.641145 0.278199 2162.250590 15.777014 6845.193913 0.00000492 up 2.990e-05
2200/3 -6.640928 0.284766 2213.296095 15.784959 6603.429171 -0.00000071 down 1.470e-05
2200/4 -6.634614 0.280693 2181.638615 15.838265 6365.239027 -0.00000068 down 2.180e-05
500/1 -6.906616 0.063894 496.607841 12.784977 -295.963935 0.00000022 up 2.350e-08
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.out
Collected 42 folders
Wrote phase_pred.csv
Label counts:
solid = 19
liquid = 23
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 4 | 0 | 4
1375 | 6 | 2 | 8
1500 | 3 | 1 | 4
1625 | 1 | 3 | 4
1750 | 2 | 6 | 8
1875 | 0 | 4 | 4
2000 | 1 | 3 | 4
2200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1557.01 K
Uncertainty = 69.94 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/cost_table.out
Collected 117 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 42
Total log files (incl. subruns) = 117
Total wall time = 32:52:30
Total seconds = 118350
Total GPU hours = 32.88
====================================
Yb2 P2 O8 1.0 -3.3817196553450040 3.3817196553450040 2.9651151191751000 3.3817196553450040 -3.3817196553450040 2.9651151191751000 3.3817196553450040 3.3817196553450040 -2.9651151191751000 Yb P O 2 2 8 direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 Yb 0.2500000000000000 0.7500000000000000 0.5000000000000000 Yb 0.7500000000000000 0.2500000000000000 0.5000000000000000 P 0.5000000000000000 0.5000000000000000 0.0000000000000000 P 0.9123126755928861 0.5893390318944320 0.6770263563015461 O 0.4852863192913330 0.6623126755928861 0.8229736436984531 O 0.8393390318944320 0.6623126755928861 0.1770263563015460 O 0.9123126755928861 0.2352863192913330 0.3229736436984531 O 0.7647136807086661 0.0876873244071130 0.6770263563015461 O 0.3376873244071130 0.1606609681055670 0.8229736436984531 O 0.3376873244071130 0.5147136807086661 0.1770263563015460 O 0.4106599681055690 0.0876873244071130 0.3229736436984531 O
No output files have been received yet.