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
====================================================================================================
/projects/bhin/hqj/sluschi_auto/87761f0e-ffd6-40ae-a265-04a82de093ed/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 = -3195.880742
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 = 30025.854400
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -14640.930480
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 6865.027052
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 4
Current scale = 1.0075
Pressure = -3449.142389
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 = 33202.843800
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = -5928.353729
Step reduced to 0.005
New scale = 1.0125000000000002
==============================
Iteration 3
Current scale = 1.0125000000000002
Pressure = 10923.029680
Step reduced to 0.0025
New scale = 1.0150000000000001
==============================
Iteration 4
Current scale = 1.0150000000000001
Pressure = 3102.776930
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 26643.719120
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = -4862.926680
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/87761f0e-ffd6-40ae-a265-04a82de093ed/ThO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/87761f0e-ffd6-40ae-a265-04a82de093ed/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 = 6622.48 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6625.3952527933379
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: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 42651.511560
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = 19146.018950
New scale = 1.0450000000000002
==============================
Iteration 3
Current scale = 1.0450000000000002
Pressure = -3653.499760
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/87761f0e-ffd6-40ae-a265-04a82de093ed/ThO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/87761f0e-ffd6-40ae-a265-04a82de093ed/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 = 9728.89 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9750.3239233480053
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 = 32139.247394
New scale = 1.0550000000000002
==============================
Iteration 2
Current scale = 1.0550000000000002
Pressure = 11603.676810
New scale = 1.0650000000000002
==============================
Iteration 3
Current scale = 1.0650000000000002
Pressure = -1906.050740
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/87761f0e-ffd6-40ae-a265-04a82de093ed/ThO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/87761f0e-ffd6-40ae-a265-04a82de093ed/ThO2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
3600 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3687.32 K
Uncertainty = 12750.30 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12746.843673435444
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4400.0 K
4400, 4400, 1
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1000 ...
Using closest available scale or default: 1.0650000000000002
==============================
Iteration 1
Current scale = 1.0650000000000002
Pressure = 36791.997800
New scale = 1.0750000000000002
==============================
Iteration 2
Current scale = 1.0750000000000002
Pressure = 11962.171976
New scale = 1.0850000000000002
==============================
Iteration 3
Current scale = 1.0850000000000002
Pressure = 5673.684610
New scale = 1.0950000000000002
==============================
Iteration 4
Current scale = 1.0950000000000002
Pressure = -6013.301676
Step reduced to 0.005
New scale = 1.0900000000000003
==============================
Iteration 5
Current scale = 1.0900000000000003
Pressure = 3990.196820
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/87761f0e-ffd6-40ae-a265-04a82de093ed/ThO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/87761f0e-ffd6-40ae-a265-04a82de093ed/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
3600 | 1 | 0 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3690.31 K
Uncertainty = 17705.96 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17662.129975471493
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4000.0000000000000 K
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.0900000000000003
==============================
Iteration 1
Current scale = 1.0900000000000003
Pressure = -7302.322900
Step reduced to 0.005
New scale = 1.0850000000000004
==============================
Iteration 2
Current scale = 1.0850000000000004
Pressure = -9132.717605
New scale = 1.0800000000000005
==============================
Iteration 3
Current scale = 1.0800000000000005
Pressure = 1118.532900
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/87761f0e-ffd6-40ae-a265-04a82de093ed/ThO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/87761f0e-ffd6-40ae-a265-04a82de093ed/ThO2/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 2
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 | 1 | 0 | 1
4000 | 0 | 1 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3712.05 K
Uncertainty = 17718.74 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17751.668752619476
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 0 1 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0650000000000002
==============================
Iteration 1
Current scale = 1.0650000000000002
Pressure = -922.335650
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0650000000000002
==============================
Iteration 1
Current scale = 1.0650000000000002
Pressure = 5948.335350
New scale = 1.0750000000000002
==============================
Iteration 2
Current scale = 1.0750000000000002
Pressure = -8174.722470
Step reduced to 0.005
New scale = 1.0700000000000003
==============================
Iteration 3
Current scale = 1.0700000000000003
Pressure = -9032.815970
New scale = 1.0650000000000004
==============================
Iteration 4
Current scale = 1.0650000000000004
Pressure = 2498.511150
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0650000000000004
==============================
Iteration 1
Current scale = 1.0650000000000004
Pressure = 15525.849940
New scale = 1.0750000000000004
==============================
Iteration 2
Current scale = 1.0750000000000004
Pressure = 4781.569000
Converged!
Now running full trajectory...
Completed!
==============================
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0800000000000005
==============================
Iteration 1
Current scale = 1.0800000000000005
Pressure = 8470.159600
New scale = 1.0900000000000005
==============================
Iteration 2
Current scale = 1.0900000000000005
Pressure = -15937.551332
Step reduced to 0.005
New scale = 1.0850000000000006
==============================
Iteration 3
Current scale = 1.0850000000000006
Pressure = -3849.784150
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0850000000000006
==============================
Iteration 1
Current scale = 1.0850000000000006
Pressure = 7378.651600
New scale = 1.0950000000000006
==============================
Iteration 2
Current scale = 1.0950000000000006
Pressure = -7119.398110
Step reduced to 0.005
New scale = 1.0900000000000007
==============================
Iteration 3
Current scale = 1.0900000000000007
Pressure = 4392.816400
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0900000000000007
==============================
Iteration 1
Current scale = 1.0900000000000007
Pressure = -6730.262750
Step reduced to 0.005
New scale = 1.0850000000000009
==============================
Iteration 2
Current scale = 1.0850000000000009
Pressure = -3155.603000
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/87761f0e-ffd6-40ae-a265-04a82de093ed/ThO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/87761f0e-ffd6-40ae-a265-04a82de093ed/ThO2/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 8
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 | 1 | 3 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3233.97 K
Uncertainty = 406.17 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3234.6459960335933 408.21750332067660
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 3 4
4000 0 4 4
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
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: 1.0750000000000004
==============================
Iteration 1
Current scale = 1.0750000000000004
Pressure = -13027.760304
Step reduced to 0.005
New scale = 1.0700000000000005
==============================
Iteration 2
Current scale = 1.0700000000000005
Pressure = -1363.620510
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
3200, 3200, 1
Adaptive temp step = 100
3200
Wrote /projects/bhin/hqj/sluschi_auto/87761f0e-ffd6-40ae-a265-04a82de093ed/ThO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/87761f0e-ffd6-40ae-a265-04a82de093ed/ThO2/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 8
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 | 1 | 3 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3393.19 K
Uncertainty = 271.32 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3393.7003671198140 269.96910983254878
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 1 3 4
4000 0 4 4
4400 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
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
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: 1.0700000000000005
==============================
Iteration 1
Current scale = 1.0700000000000005
Pressure = -8052.851050
Step reduced to 0.005
New scale = 1.0650000000000006
==============================
Iteration 2
Current scale = 1.0650000000000006
Pressure = 5014.764730
Step reduced to 0.0025
New scale = 1.0675000000000006
==============================
Iteration 3
Current scale = 1.0675000000000006
Pressure = -9445.103980
Step reduced to 0.00125
New scale = 1.0662500000000006
==============================
Iteration 4
Current scale = 1.0662500000000006
Pressure = -5514.753510
New scale = 1.0650000000000006
==============================
Iteration 5
Current scale = 1.0650000000000006
Pressure = -3220.211090
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0650000000000006
==============================
Iteration 1
Current scale = 1.0650000000000006
Pressure = -11759.281050
Step reduced to 0.005
New scale = 1.0600000000000007
==============================
Iteration 2
Current scale = 1.0600000000000007
Pressure = -11186.867220
New scale = 1.0550000000000008
==============================
Iteration 3
Current scale = 1.0550000000000008
Pressure = -1256.046448
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0550000000000008
==============================
Iteration 1
Current scale = 1.0550000000000008
Pressure = 360.486856
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
Wrote /projects/bhin/hqj/sluschi_auto/87761f0e-ffd6-40ae-a265-04a82de093ed/ThO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/87761f0e-ffd6-40ae-a265-04a82de093ed/ThO2/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 8
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 | 4 | 0 | 4
3600 | 1 | 3 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3518.70 K
Uncertainty = 106.47 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3518.7885704895862 106.43743775511901
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 1 3 4
4000 0 4 4
4400 0 1 1
current fit
1 3518.7885704895862 106.43743775511901
possibilities:
current fit
0 3518.7885704895862 106.43743775511901
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 -9.526514 0.129062 1003.692524 15.312912 -7214.990780 0.00000116 up 2.000e-08
1500/1 -9.452654 0.191303 1487.736420 15.507643 5705.103140 -0.00000404 down 5.730e-08
2000/1 -9.374311 0.259577 2018.686175 15.806225 7932.773667 -0.00000258 down 2.650e-09
2800/1 -9.166290 0.357776 2782.364610 16.830765 -4748.108082 -0.00000859 down 2.490e-08
3200/1 -8.917604 0.413064 3212.336845 18.144407 -8920.910465 -0.00000604 down 1.140e-06
3200/2 -8.924558 0.412540 3208.254850 18.319409 -10942.302700 -0.00000886 down 5.480e-07
3200/3 -9.007025 0.410798 3194.709855 17.505161 -4524.319741 -0.00000730 down 2.240e-07
3200/4 -9.011629 0.412328 3206.612710 17.385068 1065.170222 -0.00000116 down 2.100e-07
3600/1 -8.799892 0.462751 3598.744465 18.795332 -2533.508325 0.00000632 up 2.820e-06
3600/2 -8.798409 0.453701 3528.361860 18.756190 2755.546000 0.00000727 up 3.230e-06
3600/3 -8.744309 0.466531 3628.139740 19.385004 13735.239610 0.00001106 up 7.250e-05
3600/4 -8.715521 0.462875 3599.706600 19.973477 12481.765018 0.00000746 up 6.680e-05
4000/1 -8.625413 0.511769 3979.946370 20.313105 16215.189250 0.00000774 up 5.280e-05
4000/2 -8.650733 0.512758 3987.635865 20.427516 15743.946855 0.00000175 up 7.720e-05
4000/3 -8.620752 0.508289 3952.881180 20.659569 5100.938700 0.00000731 up 5.690e-05
4000/4 -8.629196 0.512159 3982.980840 20.644225 7065.975910 0.00000511 up 9.680e-05
4400/1 -8.559609 0.564972 4393.696005 20.918164 14781.787100 0.00000677 up 9.980e-05
500/1 -9.598499 0.064579 502.224462 14.958556 2522.736909 -0.00000009 down 1.610e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/87761f0e-ffd6-40ae-a265-04a82de093ed/ThO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/87761f0e-ffd6-40ae-a265-04a82de093ed/ThO2/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 8
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 | 4 | 0 | 4
3600 | 1 | 3 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3518.79 K
Uncertainty = 106.66 K
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Wrote /projects/bhin/hqj/sluschi_auto/87761f0e-ffd6-40ae-a265-04a82de093ed/ThO2/Dir_lammps/cost_table.out
Collected 69 log files
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Computational cost summary:
Number of trajectories (temp/id) = 18
Total log files (incl. subruns) = 69
Total wall time = 34:05:28
Total seconds = 122728
Total GPU hours = 34.09
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=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3518.79186579745
STD_LMP = 106.65967500005627
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.92695125
PBE_energy_eV_per_atom = -8.96071280
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.72540399
PBE_energy_eV_per_atom = -8.75086696
DH_LMP_raw_PBE = 0.20154726 eV/atom
DH_LMP_PBE = 0.12780075 eV/atom
DH_PBE = 0.13609933 eV/atom
Cp_solid_PBE = 2.58621618e-04 eV/atom/K
Cp_liquid_PBE = 2.02294054e-04 eV/atom/K
Cp_avg_PBE = 2.30457836e-04 eV/atom/K
DeltaT_PBE = 320.00 K
DH_raw_PBE = 0.20984584 eV/atom
MT_PBE = 3747.28030673 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.