Melting Temperature Fit
Download MPFit Figure
=======================================================================================================
Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI)
Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020)
=======================================================================================================
Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
-4.5731648399999996 6.4674312799999996 -7.9209526800000001
-9.1463256400000006 -6.4674312399999998 0.0000000000000000
-4.5731648399999996 6.4674312799999996 7.9209526800000001
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.202 11.202 11.202 90.000 90.000 90.000
In UNIT-cell, number of atoms: 1 2 total: 3
Inverse Matrix is:
-3.6444501978209649E-002 -7.2889004407225802E-002 -3.6444501978209649E-002
5.1540290187967991E-002 -5.1540312953697147E-002 5.1540290187967991E-002
-6.3123720112919543E-002 0.0000000000000000 6.3123720112919543E-002
In SUPER-cell, number of atoms: 32 64 total: 96
POSCAR_STRCT atoms = 96
Accepted radius = 11 with 96 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/e9a48220-9879-4ec5-94b9-9fd28d4c9751/ThO2/Dir_lammps
['Th', 'O']
elements: ['Th', 'O']
counts: [32, 64]
solid atom IDs: 1:96
liquid atom IDs: 97:192
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 = -78.818588
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 32174.183900
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -12372.525700
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 9033.553570
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 4
Current scale = 1.0075
Pressure = -1841.530265
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 35847.886600
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = -1439.083680
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0175
==============================
Iteration 1
Current scale = 1.0175
Pressure = 28266.931500
New scale = 1.0275
==============================
Iteration 2
Current scale = 1.0275
Pressure = -3951.089650
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/e9a48220-9879-4ec5-94b9-9fd28d4c9751/ThO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e9a48220-9879-4ec5-94b9-9fd28d4c9751/ThO2/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2044.93 K
Uncertainty = 6621.30 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6640.1968082455824
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2800.0 K
2800, 2800, 1
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1000 ...
Using closest available scale or default: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = 51328.142610
New scale = 1.0375
==============================
Iteration 2
Current scale = 1.0375
Pressure = 21966.936500
New scale = 1.0475
==============================
Iteration 3
Current scale = 1.0475
Pressure = -11706.465710
Step reduced to 0.005
New scale = 1.0425000000000002
==============================
Iteration 4
Current scale = 1.0425000000000002
Pressure = 10595.720241
Step reduced to 0.0025
New scale = 1.0450000000000002
==============================
Iteration 5
Current scale = 1.0450000000000002
Pressure = 1097.858251
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/e9a48220-9879-4ec5-94b9-9fd28d4c9751/ThO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e9a48220-9879-4ec5-94b9-9fd28d4c9751/ThO2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2859.99 K
Uncertainty = 9728.72 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9731.6757356239905
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = 17481.271510
New scale = 1.0550000000000002
==============================
Iteration 2
Current scale = 1.0550000000000002
Pressure = 23101.454760
New scale = 1.0650000000000002
==============================
Iteration 3
Current scale = 1.0650000000000002
Pressure = 10310.465750
New scale = 1.0750000000000002
==============================
Iteration 4
Current scale = 1.0750000000000002
Pressure = -7576.294201
Step reduced to 0.005
New scale = 1.0700000000000003
==============================
Iteration 5
Current scale = 1.0700000000000003
Pressure = 2325.481240
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/e9a48220-9879-4ec5-94b9-9fd28d4c9751/ThO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e9a48220-9879-4ec5-94b9-9fd28d4c9751/ThO2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2891.45 K
Uncertainty = 14275.81 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14305.673660795639
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = 22452.541150
New scale = 1.0550000000000002
==============================
Iteration 2
Current scale = 1.0550000000000002
Pressure = 7165.552808
New scale = 1.0650000000000002
==============================
Iteration 3
Current scale = 1.0650000000000002
Pressure = -9439.496770
Step reduced to 0.005
New scale = 1.0600000000000003
==============================
Iteration 4
Current scale = 1.0600000000000003
Pressure = 779.950310
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/e9a48220-9879-4ec5-94b9-9fd28d4c9751/ThO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e9a48220-9879-4ec5-94b9-9fd28d4c9751/ThO2/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3278.76 K
Uncertainty = 13751.50 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13780.675629196112
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = -9529.803600
Step reduced to 0.005
New scale = 1.0550000000000004
==============================
Iteration 2
Current scale = 1.0550000000000004
Pressure = 7786.745670
Step reduced to 0.0025
New scale = 1.0575000000000003
==============================
Iteration 3
Current scale = 1.0575000000000003
Pressure = -6939.693780
Step reduced to 0.00125
New scale = 1.0562500000000004
==============================
Iteration 4
Current scale = 1.0562500000000004
Pressure = 6399.110110
Step reduced to 0.000625
New scale = 1.0568750000000005
==============================
Iteration 5
Current scale = 1.0568750000000005
Pressure = 12141.570560
New scale = 1.0575000000000006
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0575000000000006
==============================
Iteration 1
Current scale = 1.0575000000000006
Pressure = 15540.656190
New scale = 1.0675000000000006
==============================
Iteration 2
Current scale = 1.0675000000000006
Pressure = -14107.234632
Step reduced to 0.005
New scale = 1.0625000000000007
==============================
Iteration 3
Current scale = 1.0625000000000007
Pressure = -2313.443630
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0625000000000007
==============================
Iteration 1
Current scale = 1.0625000000000007
Pressure = 455.743910
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0700000000000003
==============================
Iteration 1
Current scale = 1.0700000000000003
Pressure = 4477.357350
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0700000000000003
==============================
Iteration 1
Current scale = 1.0700000000000003
Pressure = -5211.304030
Step reduced to 0.005
New scale = 1.0650000000000004
==============================
Iteration 2
Current scale = 1.0650000000000004
Pressure = 9262.324370
Step reduced to 0.0025
New scale = 1.0675000000000003
==============================
Iteration 3
Current scale = 1.0675000000000003
Pressure = 16471.502670
New scale = 1.0700000000000003
==============================
Iteration 4
Current scale = 1.0700000000000003
Pressure = -5148.882860
Step reduced to 0.00125
New scale = 1.0687500000000003
==============================
Iteration 5
Current scale = 1.0687500000000003
Pressure = 11961.397990
Step reduced to 0.000625
New scale = 1.0693750000000004
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0693750000000004
==============================
Iteration 1
Current scale = 1.0693750000000004
Pressure = 13963.218600
New scale = 1.0793750000000004
==============================
Iteration 2
Current scale = 1.0793750000000004
Pressure = -1528.366570
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/e9a48220-9879-4ec5-94b9-9fd28d4c9751/ThO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e9a48220-9879-4ec5-94b9-9fd28d4c9751/ThO2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 3 | 1 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3218.64 K
Uncertainty = 2996.64 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3218.6442367499994 2982.1042767974359
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 3 1 4
3600 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = -7634.397525
Step reduced to 0.005
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = -7891.774890
New scale = 1.0350000000000004
==============================
Iteration 3
Current scale = 1.0350000000000004
Pressure = 36063.157300
Step reduced to 0.0025
New scale = 1.0375000000000003
==============================
Iteration 4
Current scale = 1.0375000000000003
Pressure = 10922.286800
New scale = 1.0400000000000003
==============================
Iteration 5
Current scale = 1.0400000000000003
Pressure = 30287.407500
New scale = 1.0425000000000002
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0425000000000002
==============================
Iteration 1
Current scale = 1.0425000000000002
Pressure = 3126.160429
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0425000000000002
==============================
Iteration 1
Current scale = 1.0425000000000002
Pressure = 18381.059500
New scale = 1.0525000000000002
==============================
Iteration 2
Current scale = 1.0525000000000002
Pressure = -8745.268944
Step reduced to 0.005
New scale = 1.0475000000000003
==============================
Iteration 3
Current scale = 1.0475000000000003
Pressure = -1194.616740
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Wrote /data/qhong7/qhong7/sluschi_auto/e9a48220-9879-4ec5-94b9-9fd28d4c9751/ThO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e9a48220-9879-4ec5-94b9-9fd28d4c9751/ThO2/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 4 | 0 | 4
3200 | 3 | 1 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3298.56 K
Uncertainty = 167.24 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3298.7008518585289 165.66758497689804
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 3 1 4
3600 0 4 4
current fit
1 3298.7008518585289 165.66758497689804
possibilities:
current fit
0 3298.7008518585289 165.66758497689804
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3400.0000000000000 K
next job: 8 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3400, 3400, 4
Adaptive temp step = 100
3400
Start running job (temp, id) 3400 1000 ...
Using closest available scale or default: 1.0625000000000007
==============================
Iteration 1
Current scale = 1.0625000000000007
Pressure = 4962.195000
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1100 ...
Using scale from current temperature folder: 1.0625000000000007
==============================
Iteration 1
Current scale = 1.0625000000000007
Pressure = 14691.747800
New scale = 1.0725000000000007
==============================
Iteration 2
Current scale = 1.0725000000000007
Pressure = -1662.876550
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1200 ...
Using scale from current temperature folder: 1.0725000000000007
==============================
Iteration 1
Current scale = 1.0725000000000007
Pressure = -3764.154610
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1300 ...
Using scale from current temperature folder: 1.0725000000000007
==============================
Iteration 1
Current scale = 1.0725000000000007
Pressure = -3614.287610
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 8
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1400 ...
Using scale from current temperature folder: 1.0625000000000007
==============================
Iteration 1
Current scale = 1.0625000000000007
Pressure = -5149.851186
Step reduced to 0.005
New scale = 1.0575000000000008
==============================
Iteration 2
Current scale = 1.0575000000000008
Pressure = 16053.855400
Step reduced to 0.0025
New scale = 1.0600000000000007
==============================
Iteration 3
Current scale = 1.0600000000000007
Pressure = -5106.412410
Step reduced to 0.00125
New scale = 1.0587500000000007
==============================
Iteration 4
Current scale = 1.0587500000000007
Pressure = 3604.191898
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1500 ...
Using scale from current temperature folder: 1.0587500000000007
==============================
Iteration 1
Current scale = 1.0587500000000007
Pressure = -7411.512966
Step reduced to 0.005
New scale = 1.0537500000000009
==============================
Iteration 2
Current scale = 1.0537500000000009
Pressure = 5657.727040
Step reduced to 0.0025
New scale = 1.0562500000000008
==============================
Iteration 3
Current scale = 1.0562500000000008
Pressure = 5479.957450
New scale = 1.0587500000000007
==============================
Iteration 4
Current scale = 1.0587500000000007
Pressure = 2658.044210
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1600 ...
Using scale from current temperature folder: 1.0587500000000007
==============================
Iteration 1
Current scale = 1.0587500000000007
Pressure = -3617.963185
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1700 ...
Using scale from current temperature folder: 1.0587500000000007
==============================
Iteration 1
Current scale = 1.0587500000000007
Pressure = 443.130654
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/e9a48220-9879-4ec5-94b9-9fd28d4c9751/ThO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e9a48220-9879-4ec5-94b9-9fd28d4c9751/ThO2/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 17
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 4 | 0 | 4
3200 | 7 | 1 | 8
3400 | 2 | 2 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3400.98 K
Uncertainty = 117.95 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3400.4288984635491 117.18180608741682
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 7 1 8
3400 2 2 4
3600 0 4 4
current fit
1 3400.4288984635491 117.18180608741682
possibilities:
current fit
1 3400.6757588668343 117.37810827414077
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 -9.536104 0.130960 1018.452048 15.334716 -4491.132177 -0.00000010 down 1.160e-08 P1 (1)
1500/1 -9.435494 0.191475 1489.068655 15.644777 2064.574880 -0.00000013 down 1.920e-08
2000/1 -9.373157 0.254658 1980.434000 15.866881 10052.027985 -0.00000243 down 2.880e-08 P1 (1)
2800/1 -9.197026 0.363035 2823.264055 16.684758 3379.647158 -0.00001015 down 4.500e-08 P1 (1)
2800/2 -9.168790 0.358165 2785.394595 16.771246 5208.470779 -0.00000395 down 1.150e-07 P1 (1)
2800/3 -9.178903 0.365051 2838.942965 16.847928 -264.470775 -0.00000932 down 3.050e-08 P1 (1)
2800/4 -9.198185 0.365582 2843.072905 16.631018 8545.991565 -0.00000662 down 5.030e-09 P1 (1)
3200/1 -8.968673 0.415665 3232.556960 18.216774 -19518.693620 -0.00001253 down 6.480e-07 P1 (1)
3200/2 -8.954650 0.412538 3208.242110 18.231332 -20143.597990 -0.00000557 down 1.040e-07 P1 (1)
3200/3 -8.825668 0.404234 3143.663860 19.248466 16283.370670 0.00001085 up 2.850e-05 P1 (1)
3200/4 -8.989361 0.413603 3216.528355 17.975595 -19803.956555 -0.00000908 down 2.500e-06 P1 (1)
3200/5 -9.047296 0.415356 3230.154820 17.446958 -1482.785128 -0.00000776 down 2.770e-07 P1 (1)
3200/6 -8.988954 0.409377 3183.663080 17.637088 -4847.990402 -0.00000163 down 6.060e-07 P1 (1)
3200/7 -8.997944 0.413451 3215.346425 17.687273 -6856.079434 -0.00000452 down 3.740e-07 P1 (1)
3200/8 -9.024038 0.406166 3158.689405 17.548187 -6220.732256 -0.00000756 down 7.810e-07 P1 (1)
3400/1 -8.820079 0.438587 3410.822010 18.995427 9980.619800 0.00001270 up 2.670e-05 P1 (1)
3400/2 -8.954341 0.439940 3421.340065 17.787320 -4061.787046 -0.00000951 down 1.850e-07 P1 (1)
3400/3 -8.769046 0.437923 3405.659410 19.518386 15949.209020 0.00000814 up 4.730e-05 P1 (1)
3400/4 -8.934971 0.436426 3394.015885 18.382107 -18967.003138 -0.00001444 down 2.790e-07 P1 (1)
3600/1 -8.723892 0.457790 3560.158310 19.865354 10266.272405 0.00000932 up 7.720e-05 P1 (1)
3600/2 -8.744560 0.454406 3533.841925 19.577244 14854.868455 0.00000993 up 4.010e-05 P1 (1)
3600/3 -8.731442 0.461255 3587.108120 19.783956 14713.840105 0.00000589 up 5.320e-05 P1 (1)
3600/4 -8.739186 0.463357 3603.456955 20.001873 8182.211380 0.00000074 up 6.120e-05 P1 (1)
500/1 -9.606489 0.064831 504.183325 15.003532 1155.649095 -0.00000022 down 2.290e-09 Fm-3m (225)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/e9a48220-9879-4ec5-94b9-9fd28d4c9751/ThO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e9a48220-9879-4ec5-94b9-9fd28d4c9751/ThO2/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 17
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 4 | 0 | 4
3200 | 7 | 1 | 8
3400 | 2 | 2 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3401.43 K
Uncertainty = 118.72 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/e9a48220-9879-4ec5-94b9-9fd28d4c9751/ThO2/Dir_lammps/cost_table.out
Collected 88 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 24
Total log files (incl. subruns) = 88
Total wall time = 23:30:41
Total seconds = 84641
Total GPU hours = 23.51
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 3401.4311835836547
STD_LMP = 118.72300377016317
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.98964363
PBE_energy_eV_per_atom = -9.02136997
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.78780833
PBE_energy_eV_per_atom = -8.81957689
DH_LMP_raw_PBE = 0.20183530 eV/atom
DH_LMP_PBE = 0.18445856 eV/atom
DH_PBE = 0.18441633 eV/atom
Cp_solid_PBE = 2.28236858e-04 eV/atom/K
Cp_liquid_PBE = 1.62739909e-04 eV/atom/K
Cp_avg_PBE = 1.95488383e-04 eV/atom/K
DeltaT_PBE = 88.89 K
DH_raw_PBE = 0.20179308 eV/atom
MT_PBE = 3400.65261017 K
Th1 O2 1.0 3.4298726199999998 -0.0000000100000000 1.9802381700000000 1.1432902000000000 3.2337156299999998 1.9802381700000000 0.0000000000000000 -0.0000000000000000 3.9604763400000000 Th O 1 2 direct 0.0000000000000000 -0.0000000000000000 -0.0000000000000000 Th 0.2500000000000000 0.2500000000000000 0.2500000000000000 O 0.7500000000000000 0.7500000000000000 0.7500000000000000 O
No output files have been received yet.