Melting Temperature Fit
Download MPFit Figure
=======================================================================================================
Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI)
Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020)
=======================================================================================================
Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -10.657164180000001
-7.9188089700000006 8.2294698799999999 0.0000000000000000
7.9188180300000006 8.2294699300000005 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.657 11.421 11.421 87.796 90.000 90.000
In UNIT-cell, number of atoms: 1 2 total: 3
Inverse Matrix is:
0.0000000000000000 -6.3140772480489937E-002 6.3140772096863931E-002
0.0000000000000000 6.0757289570244725E-002 6.0757220057213679E-002
-9.3833592418203687E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 45 90 total: 135
POSCAR_STRCT atoms = 135
Accepted radius = 11 with 135 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/2b2b5747-a4e0-43ff-a6b7-07c9ac64ab6a/ZrB2/Dir_lammps
['Zr', 'B']
elements: ['Zr', 'B']
counts: [45, 90]
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 = -1839.566624
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 = 23519.607700
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -37960.365100
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -6415.176552
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 23519.623500
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 8612.186200
New scale = 1.0050000000000001
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 18980.871970
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -42775.258200
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = -12145.912711
New scale = 1.0050000000000003
==============================
Iteration 4
Current scale = 1.0050000000000003
Pressure = 18981.108140
Step reduced to 0.0025
New scale = 1.0075000000000003
==============================
Iteration 5
Current scale = 1.0075000000000003
Pressure = 3419.398201
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 27392.457000
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = -28859.002100
Step reduced to 0.005
New scale = 1.0125000000000004
==============================
Iteration 3
Current scale = 1.0125000000000004
Pressure = -1863.256040
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/2b2b5747-a4e0-43ff-a6b7-07c9ac64ab6a/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/2b2b5747-a4e0-43ff-a6b7-07c9ac64ab6a/ZrB2/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 = 6619.05 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6622.1104498545983
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: 1.0125000000000004
==============================
Iteration 1
Current scale = 1.0125000000000004
Pressure = 49814.776000
New scale = 1.0225000000000004
==============================
Iteration 2
Current scale = 1.0225000000000004
Pressure = 23924.949670
New scale = 1.0325000000000004
==============================
Iteration 3
Current scale = 1.0325000000000004
Pressure = -31742.709800
Step reduced to 0.005
New scale = 1.0275000000000005
==============================
Iteration 4
Current scale = 1.0275000000000005
Pressure = -25810.080700
New scale = 1.0225000000000006
==============================
Iteration 5
Current scale = 1.0225000000000006
Pressure = 1459.279906
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/2b2b5747-a4e0-43ff-a6b7-07c9ac64ab6a/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/2b2b5747-a4e0-43ff-a6b7-07c9ac64ab6a/ZrB2/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 = 9764.08 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9723.0967845983978
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: 1.0225000000000006
==============================
Iteration 1
Current scale = 1.0225000000000006
Pressure = 83777.314000
New scale = 1.0325000000000006
==============================
Iteration 2
Current scale = 1.0325000000000006
Pressure = 45396.386700
New scale = 1.0425000000000006
==============================
Iteration 3
Current scale = 1.0425000000000006
Pressure = -1803.224899
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/2b2b5747-a4e0-43ff-a6b7-07c9ac64ab6a/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/2b2b5747-a4e0-43ff-a6b7-07c9ac64ab6a/ZrB2/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 = 12765.60 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12768.685287056032
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: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = 63433.477800
New scale = 1.0525000000000007
==============================
Iteration 2
Current scale = 1.0525000000000007
Pressure = 46096.308200
New scale = 1.0625000000000007
==============================
Iteration 3
Current scale = 1.0625000000000007
Pressure = 32928.835200
New scale = 1.0725000000000007
==============================
Iteration 4
Current scale = 1.0725000000000007
Pressure = 504.887180
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/2b2b5747-a4e0-43ff-a6b7-07c9ac64ab6a/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/2b2b5747-a4e0-43ff-a6b7-07c9ac64ab6a/ZrB2/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 = 17726.08 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17717.404710648498
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: 1.0725000000000007
==============================
Iteration 1
Current scale = 1.0725000000000007
Pressure = -43168.255300
Step reduced to 0.005
New scale = 1.0675000000000008
==============================
Iteration 2
Current scale = 1.0675000000000008
Pressure = -8589.700740
New scale = 1.0625000000000009
==============================
Iteration 3
Current scale = 1.0625000000000009
Pressure = 410.802860
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/2b2b5747-a4e0-43ff-a6b7-07c9ac64ab6a/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/2b2b5747-a4e0-43ff-a6b7-07c9ac64ab6a/ZrB2/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 = 17761.52 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17715.027900859764
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: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = 13316.321700
New scale = 1.0525000000000007
==============================
Iteration 2
Current scale = 1.0525000000000007
Pressure = -37645.528900
Step reduced to 0.005
New scale = 1.0475000000000008
==============================
Iteration 3
Current scale = 1.0475000000000008
Pressure = -25219.154130
New scale = 1.0425000000000009
==============================
Iteration 4
Current scale = 1.0425000000000009
Pressure = -10250.972661
New scale = 1.037500000000001
==============================
Iteration 5
Current scale = 1.037500000000001
Pressure = -231.017280
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.037500000000001
==============================
Iteration 1
Current scale = 1.037500000000001
Pressure = 23371.943530
New scale = 1.047500000000001
==============================
Iteration 2
Current scale = 1.047500000000001
Pressure = -1241.049994
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.047500000000001
==============================
Iteration 1
Current scale = 1.047500000000001
Pressure = 7392.891320
New scale = 1.057500000000001
==============================
Iteration 2
Current scale = 1.057500000000001
Pressure = -78226.507500
Step reduced to 0.005
New scale = 1.052500000000001
==============================
Iteration 3
Current scale = 1.052500000000001
Pressure = 1706.928550
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: 1.0625000000000009
==============================
Iteration 1
Current scale = 1.0625000000000009
Pressure = -20277.533950
Step reduced to 0.005
New scale = 1.057500000000001
==============================
Iteration 2
Current scale = 1.057500000000001
Pressure = -7857.737740
New scale = 1.052500000000001
==============================
Iteration 3
Current scale = 1.052500000000001
Pressure = 18579.098990
Step reduced to 0.0025
New scale = 1.055000000000001
==============================
Iteration 4
Current scale = 1.055000000000001
Pressure = -172.578600
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.055000000000001
==============================
Iteration 1
Current scale = 1.055000000000001
Pressure = 15270.793610
New scale = 1.065000000000001
==============================
Iteration 2
Current scale = 1.065000000000001
Pressure = -13317.021690
Step reduced to 0.005
New scale = 1.0600000000000012
==============================
Iteration 3
Current scale = 1.0600000000000012
Pressure = -14074.807353
New scale = 1.0550000000000013
==============================
Iteration 4
Current scale = 1.0550000000000013
Pressure = 13117.062240
Step reduced to 0.0025
New scale = 1.0575000000000012
==============================
Iteration 5
Current scale = 1.0575000000000012
Pressure = 1348.058321
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0575000000000012
==============================
Iteration 1
Current scale = 1.0575000000000012
Pressure = 6533.009240
New scale = 1.0675000000000012
==============================
Iteration 2
Current scale = 1.0675000000000012
Pressure = -4109.385540
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/2b2b5747-a4e0-43ff-a6b7-07c9ac64ab6a/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/2b2b5747-a4e0-43ff-a6b7-07c9ac64ab6a/ZrB2/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 6
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 | 3 | 1 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3657.17 K
Uncertainty = 297.13 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3656.8819822222717 300.04494625123812
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 3 1 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: 1.0225000000000006
==============================
Iteration 1
Current scale = 1.0225000000000006
/data/qhong7/qhong7/sluschi_auto/2b2b5747-a4e0-43ff-a6b7-07c9ac64ab6a/ZrB2/Dir_lammps
['Zr', 'B']
elements: ['Zr', 'B']
counts: [45, 90]
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 /data/qhong7/qhong7/sluschi_auto/2b2b5747-a4e0-43ff-a6b7-07c9ac64ab6a/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/2b2b5747-a4e0-43ff-a6b7-07c9ac64ab6a/ZrB2/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 6
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 | 3 | 1 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3655.70 K
Uncertainty = 295.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3657.3238909412962 299.50396517365982
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 3 1 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: 1.0225000000000006
==============================
Iteration 1
Current scale = 1.0225000000000006
Pressure = 27785.876170
New scale = 1.0325000000000006
==============================
Iteration 2
Current scale = 1.0325000000000006
Pressure = 5468.110680
New scale = 1.0425000000000006
==============================
Iteration 3
Current scale = 1.0425000000000006
Pressure = -40360.238700
Step reduced to 0.005
New scale = 1.0375000000000008
==============================
Iteration 4
Current scale = 1.0375000000000008
Pressure = -32513.655400
New scale = 1.0325000000000009
==============================
Iteration 5
Current scale = 1.0325000000000009
Pressure = -1635.156965
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 /data/qhong7/qhong7/sluschi_auto/2b2b5747-a4e0-43ff-a6b7-07c9ac64ab6a/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/2b2b5747-a4e0-43ff-a6b7-07c9ac64ab6a/ZrB2/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 6
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 | 3 | 1 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3668.77 K
Uncertainty = 183.20 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3668.9559050114881 183.66111455307575
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 3 1 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: 1.0325000000000009
==============================
Iteration 1
Current scale = 1.0325000000000009
Pressure = 2250.672657
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0325000000000009
==============================
Iteration 1
Current scale = 1.0325000000000009
Pressure = -16627.180690
Step reduced to 0.005
New scale = 1.027500000000001
==============================
Iteration 2
Current scale = 1.027500000000001
Pressure = 5733.406430
Step reduced to 0.0025
New scale = 1.030000000000001
==============================
Iteration 3
Current scale = 1.030000000000001
Pressure = 5975.128434
New scale = 1.0325000000000009
==============================
Iteration 4
Current scale = 1.0325000000000009
Pressure = 6487.080888
New scale = 1.0350000000000008
==============================
Iteration 5
Current scale = 1.0350000000000008
Pressure = 7040.104780
New scale = 1.0375000000000008
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0375000000000008
==============================
Iteration 1
Current scale = 1.0375000000000008
Pressure = -29627.057300
Step reduced to 0.005
New scale = 1.0325000000000009
==============================
Iteration 2
Current scale = 1.0325000000000009
Pressure = -7215.970947
New scale = 1.027500000000001
==============================
Iteration 3
Current scale = 1.027500000000001
Pressure = 15997.745257
Step reduced to 0.0025
New scale = 1.030000000000001
==============================
Iteration 4
Current scale = 1.030000000000001
Pressure = -1476.991998
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 /data/qhong7/qhong7/sluschi_auto/2b2b5747-a4e0-43ff-a6b7-07c9ac64ab6a/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/2b2b5747-a4e0-43ff-a6b7-07c9ac64ab6a/ZrB2/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 6
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 | 3 | 1 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3679.69 K
Uncertainty = 113.01 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3679.7944561228692 113.81959968571880
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 3 1 4
4000 0 4 4
4400 0 1 1
current fit
1 3679.7944561228692 113.81959968571880
possibilities:
current fit
0 3679.7944561228692 113.81959968571880
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 -8.152371 0.127520 990.206084 10.648035 -4458.167320 0.00000066 up 1.690e-09 P6/mmm (191)
1500/1 -8.082692 0.191882 1489.983735 10.768917 191.770120 -0.00000020 down 4.160e-09 P6/mmm (191)
2000/1 -8.010874 0.258696 2008.796295 10.926509 -1862.445948 -0.00000022 down 1.830e-09 P2/m (10)
2800/1 -7.877037 0.355009 2756.676620 11.161422 5836.405768 -0.00000121 down 1.690e-08
3200/1 -7.756247 0.410602 3188.363170 11.383839 10373.236500 -0.00000311 down 1.240e-07 P1 (1)
3200/2 -7.774639 0.404427 3140.413820 11.358520 9057.981735 -0.00000622 down 2.970e-08
3200/3 -7.810056 0.411462 3195.043365 11.228007 19699.332000 -0.00000753 down 1.870e-08 P1 (1)
3200/4 -7.786566 0.412232 3201.024355 11.341645 6730.050654 -0.00000269 down 3.180e-08 P1 (1)
3600/1 -7.673288 0.463589 3599.809320 11.584829 6095.057329 -0.00000656 down 6.430e-08
3600/2 -7.703365 0.462665 3592.636240 11.540925 2676.524031 -0.00000713 down 7.500e-08 P1 (1)
3600/3 -7.637929 0.461419 3582.962035 11.686426 533.782516 -0.00001624 down 4.870e-08 P1 (1)
3600/4 -7.379974 0.469481 3645.561880 12.389892 -2954.232320 0.00000167 up 1.910e-05 P1 (1)
4000/1 -6.908834 0.512108 3976.567490 13.386160 36005.612300 0.00004655 up 1.300e-04 P1 (1)
4000/2 -6.902494 0.509717 3958.001045 13.582349 23253.737140 0.00003816 up 8.640e-05 P1 (1)
4000/3 -6.908375 0.512928 3982.936265 13.457438 34234.477500 0.00004840 up 1.040e-04 P1 (1)
4000/4 -6.897759 0.512360 3978.525025 13.536639 30525.551360 0.00003668 up 1.170e-04 P1 (1)
4400/1 -6.794803 0.569925 4425.526295 14.206628 11195.883104 0.00001351 up 1.500e-04 P1 (1)
500/1 -8.221523 0.063831 495.650538 10.485523 1548.169179 0.00000012 up 7.120e-10 P6/mmm (191)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/2b2b5747-a4e0-43ff-a6b7-07c9ac64ab6a/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/2b2b5747-a4e0-43ff-a6b7-07c9ac64ab6a/ZrB2/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 6
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 | 3 | 1 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3679.84 K
Uncertainty = 113.73 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/2b2b5747-a4e0-43ff-a6b7-07c9ac64ab6a/ZrB2/Dir_lammps/cost_table.out
Collected 83 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 18
Total log files (incl. subruns) = 83
Total wall time = 56:56:48
Total seconds = 205008
Total GPU hours = 56.95
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 3679.840373813492
STD_LMP = 113.7272130292024
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.73618603
PBE_energy_eV_per_atom = -7.78500380
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -6.98958067
PBE_energy_eV_per_atom = -7.08504025
DH_LMP_raw_PBE = 0.74660537 eV/atom
DH_LMP_PBE = 0.60473920 eV/atom
DH_PBE = 0.55809737 eV/atom
Cp_solid_PBE = 1.72406802e-04 eV/atom/K
Cp_liquid_PBE = 7.48448611e-04 eV/atom/K
Cp_avg_PBE = 2.58610204e-04 eV/atom/K
DeltaT_PBE = 548.57 K
DH_raw_PBE = 0.69996354 eV/atom
MT_PBE = 3396.02469154 K
Zr1 B2 1.0 3.1675254000000002 0.0000000100000000 0.0000000000000000 -1.5837611899999999 2.7431566300000001 0.0000000000000000 0.0000000000000000 -0.0000000000000000 3.5523880600000002 Zr B 1 2 direct -0.0000000000000000 0.0000000000000000 0.0000000000000000 Zr 0.3333330000000000 0.6666670000000000 0.5000000000000000 B 0.6666670000000000 0.3333330000000000 0.5000000000000000 B
No output files have been received yet.