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:
-5.1365851399999993 -7.2642264000000001 5.9312104000000003
-2.5682911000000002 7.2642264000000001 7.4140189700000008
-9.4170705600000009 2.4214088000000000 -4.4484137700000002
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.693 10.693 10.693 85.588 87.796 87.796
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
-4.1296182136481799E-002 -1.4748655139693921E-002 -7.9642580990363629E-002
-6.6744690891778147E-002 6.4658895009979220E-002 1.8771965410296007E-002
5.1090768734678479E-002 6.6417999486375140E-002 -4.5981692255089981E-002
In SUPER-cell, number of atoms: 66 66 total: 132
POSCAR_STRCT atoms = 132
Accepted radius = 11 with 132 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/a7424ea3-6078-4f81-90e5-ac6bae61377c/MgO/Dir_lammps
['Mg', 'O']
elements: ['Mg', 'O']
counts: [66, 66]
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 = 38778.863300
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -1211.378145
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 29261.035500
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = -6246.748720
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 3
Current scale = 1.0150000000000001
Pressure = 11254.709480
Step reduced to 0.0025
New scale = 1.0175
==============================
Iteration 4
Current scale = 1.0175
Pressure = 2119.102916
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0175
==============================
Iteration 1
Current scale = 1.0175
Pressure = 34860.740800
New scale = 1.0275
==============================
Iteration 2
Current scale = 1.0275
Pressure = -2052.882591
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = 28085.070400
New scale = 1.0375
==============================
Iteration 2
Current scale = 1.0375
Pressure = -2882.724329
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/a7424ea3-6078-4f81-90e5-ac6bae61377c/MgO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a7424ea3-6078-4f81-90e5-ac6bae61377c/MgO/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 = 6638.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6629.5348622805250
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: 1.0375
==============================
Iteration 1
Current scale = 1.0375
Pressure = 35176.889400
New scale = 1.0475
==============================
Iteration 2
Current scale = 1.0475
Pressure = 8403.968059
New scale = 1.0575
==============================
Iteration 3
Current scale = 1.0575
Pressure = -15433.943661
Step reduced to 0.005
New scale = 1.0525000000000002
==============================
Iteration 4
Current scale = 1.0525000000000002
Pressure = -5413.839540
New scale = 1.0475000000000003
==============================
Iteration 5
Current scale = 1.0475000000000003
Pressure = 8404.147574
Step reduced to 0.0025
New scale = 1.0500000000000003
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/a7424ea3-6078-4f81-90e5-ac6bae61377c/MgO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a7424ea3-6078-4f81-90e5-ac6bae61377c/MgO/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 = 9740.74 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9775.9586495748699
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: 1.0500000000000003
==============================
Iteration 1
Current scale = 1.0500000000000003
Pressure = 62744.289600
New scale = 1.0600000000000003
==============================
Iteration 2
Current scale = 1.0600000000000003
Pressure = 39187.170630
New scale = 1.0700000000000003
==============================
Iteration 3
Current scale = 1.0700000000000003
Pressure = 19036.704300
New scale = 1.0800000000000003
==============================
Iteration 4
Current scale = 1.0800000000000003
Pressure = 6291.301690
New scale = 1.0900000000000003
==============================
Iteration 5
Current scale = 1.0900000000000003
Pressure = -10170.438001
Step reduced to 0.005
New scale = 1.0850000000000004
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/a7424ea3-6078-4f81-90e5-ac6bae61377c/MgO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a7424ea3-6078-4f81-90e5-ac6bae61377c/MgO/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 = 14310.29 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14261.928573289944
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: 1.0850000000000004
==============================
Iteration 1
Current scale = 1.0850000000000004
Pressure = -16894.408640
Step reduced to 0.005
New scale = 1.0800000000000005
==============================
Iteration 2
Current scale = 1.0800000000000005
Pressure = -10030.607515
New scale = 1.0750000000000006
==============================
Iteration 3
Current scale = 1.0750000000000006
Pressure = -6540.348880
New scale = 1.0700000000000007
==============================
Iteration 4
Current scale = 1.0700000000000007
Pressure = 1302.870889
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/a7424ea3-6078-4f81-90e5-ac6bae61377c/MgO/Dir_lammps
['Mg', 'O']
elements: ['Mg', 'O']
counts: [66, 66]
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/a7424ea3-6078-4f81-90e5-ac6bae61377c/MgO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a7424ea3-6078-4f81-90e5-ac6bae61377c/MgO/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 = 14299.42 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14282.973064267819
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: 1.0850000000000004
==============================
Iteration 1
Current scale = 1.0850000000000004
Pressure = -20090.019770
Step reduced to 0.005
New scale = 1.0800000000000005
==============================
Iteration 2
Current scale = 1.0800000000000005
Pressure = -12307.296290
New scale = 1.0750000000000006
==============================
Iteration 3
Current scale = 1.0750000000000006
Pressure = -6940.816801
New scale = 1.0700000000000007
==============================
Iteration 4
Current scale = 1.0700000000000007
Pressure = 243.300867
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/a7424ea3-6078-4f81-90e5-ac6bae61377c/MgO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a7424ea3-6078-4f81-90e5-ac6bae61377c/MgO/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 = 13744.65 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13785.093027945715
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: 1.0700000000000007
==============================
Iteration 1
Current scale = 1.0700000000000007
Pressure = 5730.259780
New scale = 1.0800000000000007
==============================
Iteration 2
Current scale = 1.0800000000000007
Pressure = -13761.942480
Step reduced to 0.005
New scale = 1.0750000000000008
==============================
Iteration 3
Current scale = 1.0750000000000008
Pressure = -7922.975730
New scale = 1.070000000000001
==============================
Iteration 4
Current scale = 1.070000000000001
Pressure = 3696.827635
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.070000000000001
==============================
Iteration 1
Current scale = 1.070000000000001
Pressure = 2714.442680
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.070000000000001
==============================
Iteration 1
Current scale = 1.070000000000001
Pressure = 4106.863660
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: 1.0850000000000004
==============================
Iteration 1
Current scale = 1.0850000000000004
Pressure = 3015.895130
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0850000000000004
==============================
Iteration 1
Current scale = 1.0850000000000004
Pressure = 13174.921860
New scale = 1.0950000000000004
==============================
Iteration 2
Current scale = 1.0950000000000004
Pressure = -3206.817939
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0950000000000004
==============================
Iteration 1
Current scale = 1.0950000000000004
Pressure = -304.449990
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/a7424ea3-6078-4f81-90e5-ac6bae61377c/MgO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a7424ea3-6078-4f81-90e5-ac6bae61377c/MgO/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 3
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
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3580.90 K
Uncertainty = 10249.72 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3580.9031413758421 10239.552005923235
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
=== 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: 1 MD duplicate(s) at 4000.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.0950000000000004
==============================
Iteration 1
Current scale = 1.0950000000000004
Pressure = 20807.957390
New scale = 1.1050000000000004
==============================
Iteration 2
Current scale = 1.1050000000000004
Pressure = 22799.129740
New scale = 1.1150000000000004
==============================
Iteration 3
Current scale = 1.1150000000000004
Pressure = 17954.744880
New scale = 1.1250000000000004
==============================
Iteration 4
Current scale = 1.1250000000000004
Pressure = 12740.282600
New scale = 1.1350000000000005
==============================
Iteration 5
Current scale = 1.1350000000000005
Pressure = 2239.287650
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/a7424ea3-6078-4f81-90e5-ac6bae61377c/MgO/Dir_lammps
['Mg', 'O']
elements: ['Mg', 'O']
counts: [66, 66]
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/a7424ea3-6078-4f81-90e5-ac6bae61377c/MgO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a7424ea3-6078-4f81-90e5-ac6bae61377c/MgO/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 3
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
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3580.90 K
Uncertainty = 10249.61 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3580.9031413758421 10274.860325678697
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
=== 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: 1 MD duplicate(s) at 4000.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.0950000000000004
==============================
Iteration 1
Current scale = 1.0950000000000004
Pressure = 27134.575620
New scale = 1.1050000000000004
==============================
Iteration 2
Current scale = 1.1050000000000004
Pressure = 18356.847830
New scale = 1.1150000000000004
==============================
Iteration 3
Current scale = 1.1150000000000004
Pressure = 21092.020230
New scale = 1.1250000000000004
==============================
Iteration 4
Current scale = 1.1250000000000004
Pressure = 14123.330220
New scale = 1.1350000000000005
==============================
Iteration 5
Current scale = 1.1350000000000005
Pressure = 5507.478460
New scale = 1.1450000000000005
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/a7424ea3-6078-4f81-90e5-ac6bae61377c/MgO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a7424ea3-6078-4f81-90e5-ac6bae61377c/MgO/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 4
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 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3579.78 K
Uncertainty = 10852.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3579.7819168637184 10829.917769826325
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 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 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.1450000000000005
==============================
Iteration 1
Current scale = 1.1450000000000005
Pressure = 8493.384370
New scale = 1.15
==============================
Iteration 2
Current scale = 1.15
Pressure = -2072.208960
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.15
==============================
Iteration 1
Current scale = 1.15
Pressure = 7610.688800
New scale = 1.15
==============================
Iteration 2
Current scale = 1.15
Pressure = -930.513990
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.15
==============================
Iteration 1
Current scale = 1.15
Pressure = 6959.424200
New scale = 1.15
==============================
Iteration 2
Current scale = 1.15
Pressure = 15791.553850
New scale = 1.15
==============================
Iteration 3
Current scale = 1.15
Pressure = 6373.941537
New scale = 1.15
==============================
Iteration 4
Current scale = 1.15
Pressure = 7184.237540
New scale = 1.15
==============================
Iteration 5
Current scale = 1.15
Pressure = 4802.055980
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
Wrote /projects/bhin/hqj/sluschi_auto/a7424ea3-6078-4f81-90e5-ac6bae61377c/MgO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a7424ea3-6078-4f81-90e5-ac6bae61377c/MgO/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 10
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 | 1 | 0 | 1
3200 | 4 | 0 | 4
3600 | 1 | 3 | 4
4000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3519.68 K
Uncertainty = 110.35 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3520.2640757218101 110.35210215811304
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
current fit
1 3520.2640757218101 110.35210215811304
possibilities:
current fit
0 3520.2640757218101 110.35210215811304
possibilities:
MP accuracy achieved. Stopping code...
summary.out
======================================================================================================================================================
folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg
------ ---------------- ---------------- ----------- ------------------- ------------ ------------ ---------- ------------------ ---
1000/1 -5.846778 0.129091 1002.488695 10.121702 1032.334242 -0.00000003 down 1.020e-08
1500/1 -5.771861 0.193612 1503.543150 10.404419 60.024749 0.00000070 up 6.750e-09
2000/1 -5.689094 0.258039 2003.865205 10.744397 -2961.293973 0.00000083 up 3.550e-09
2800/1 -5.530155 0.356039 2764.911955 11.430593 -3336.925491 0.00000595 up 2.260e-08
3200/1 -5.436504 0.412295 3201.781720 11.888089 -1930.934366 0.00000048 up 4.410e-07
3200/2 -5.431355 0.412153 3200.677245 11.925179 -4680.578938 0.00000253 up 2.120e-07
3200/3 -5.437012 0.406792 3159.043410 11.845627 -672.725352 0.00000158 up 1.650e-07
3200/4 -5.445039 0.413349 3209.968070 11.823358 -641.509478 0.00000212 up 9.170e-09
3600/1 -5.107096 0.459960 3571.935355 13.212397 60174.964600 0.00003157 up 1.190e-04
3600/2 -5.301266 0.458536 3560.875230 12.578692 -1402.791641 0.00000254 up 3.010e-08
3600/3 -5.085731 0.457326 3551.480960 13.415499 55181.772050 0.00002766 up 1.200e-04
3600/4 -5.061069 0.461906 3587.047440 14.324051 30940.228700 0.00000772 up 1.190e-04
4000/1 -4.942152 0.507126 3938.215350 15.522623 21690.383250 0.00000754 up 2.260e-04
4000/2 -4.945638 0.510277 3962.687300 15.646423 16669.981410 0.00000550 up 1.990e-04
4000/3 -4.939671 0.510695 3965.927125 15.620009 17560.118580 0.00000742 up 2.110e-04
4000/4 -4.934596 0.509829 3959.208670 15.669984 17243.709575 0.00001024 up 3.210e-04
500/1 -5.915297 0.064790 503.143701 9.880894 -1748.170728 -0.00000008 down 4.330e-10
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/a7424ea3-6078-4f81-90e5-ac6bae61377c/MgO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a7424ea3-6078-4f81-90e5-ac6bae61377c/MgO/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 10
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 | 1 | 0 | 1
3200 | 4 | 0 | 4
3600 | 1 | 3 | 4
4000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3519.45 K
Uncertainty = 111.22 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/a7424ea3-6078-4f81-90e5-ac6bae61377c/MgO/Dir_lammps/cost_table.out
Collected 65 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 65
Total wall time = 55:46:05
Total seconds = 200765
Total GPU hours = 55.77
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3519.4458897736126
STD_LMP = 111.21754718220639
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -5.41144280
PBE_energy_eV_per_atom = -5.37687487
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -5.06553598
PBE_energy_eV_per_atom = -5.03791416
DH_LMP_raw_PBE = 0.34590682 eV/atom
DH_LMP_PBE = 0.26061934 eV/atom
DH_PBE = 0.25367324 eV/atom
Cp_solid_PBE = 1.94376510e-04 eV/atom/K
Cp_liquid_PBE = 3.38670218e-04 eV/atom/K
Cp_avg_PBE = 2.66523364e-04 eV/atom/K
DeltaT_PBE = 320.00 K
DH_raw_PBE = 0.33896072 eV/atom
MT_PBE = 3425.64461087 K
Mg1 O1 1.0 2.5682920600000001 -0.0000000000000000 1.4828045900000000 0.8560976800000000 2.4214088000000000 1.4828045900000000 -0.0000000100000000 -0.0000000000000000 2.9656071900000001 Mg O 1 1 direct 0.0000000000000000 0.0000000000000000 -0.0000000000000000 Mg 0.5000000000000000 0.5000000000000000 0.5000000000000000 O
No output files have been received yet.