=======================================================================================================
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:
2.7731910354097399E-002 3.5637412084458503E-002 -9.4301785387883417
-9.4236153951241981 2.7744678829666001E-002 2.7744673850694099E-002
-2.7731921258086101E-002 9.4301788040700263 -3.5637414651096301E-002
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
9.430 9.424 9.430 89.664 89.568 90.337
In UNIT-cell, number of atoms: 30 32 total: 62
Inverse Matrix is:
-3.1339643231668421E-004 -0.10611822960067568 3.1339647926635709E-004
-4.0167421552777166E-004 -3.1325237297921330E-004 0.10604496759747732
-0.10604497058014334 -3.1325225943212235E-004 4.0167418646872672E-004
In SUPER-cell, number of atoms: 30 32 total: 62
POSCAR_STRCT atoms = 62
Accepted radius = 11 with 62 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps
['C', 'Zr']
elements: ['C', 'Zr']
counts: [30, 32]
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 = -5279.208156
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 21374.961900
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 7892.948600
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -5279.205352
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = 1252.607754
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9987499999999999
==============================
Iteration 1
Current scale = 0.9987499999999999
Pressure = 19908.355140
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -31085.321800
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -6717.830899
New scale = 0.9987499999999999
==============================
Iteration 4
Current scale = 0.9987499999999999
Pressure = 19908.352680
Step reduced to 0.0025
New scale = 1.00125
==============================
Iteration 5
Current scale = 1.00125
Pressure = 5916.367308
New scale = 1.00375
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.00375
==============================
Iteration 1
Current scale = 1.00375
Pressure = 13436.998200
New scale = 1.01375
==============================
Iteration 2
Current scale = 1.01375
Pressure = -36562.607900
Step reduced to 0.005
New scale = 1.00875
==============================
Iteration 3
Current scale = 1.00875
Pressure = -13541.796030
New scale = 1.0037500000000001
==============================
Iteration 4
Current scale = 1.0037500000000001
Pressure = 13437.001260
Step reduced to 0.0025
New scale = 1.00625
==============================
Iteration 5
Current scale = 1.00625
Pressure = -604.092555
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.00625
==============================
Iteration 1
Current scale = 1.00625
Pressure = 22808.091770
New scale = 1.01625
==============================
Iteration 2
Current scale = 1.01625
Pressure = -20108.162500
Step reduced to 0.005
New scale = 1.0112500000000002
==============================
Iteration 3
Current scale = 1.0112500000000002
Pressure = -1637.652700
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 6636.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6617.7985806471897
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: 1.0112500000000002
==============================
Iteration 1
Current scale = 1.0112500000000002
Pressure = 36836.923230
New scale = 1.0212500000000002
==============================
Iteration 2
Current scale = 1.0212500000000002
Pressure = -6695.323730
Step reduced to 0.005
New scale = 1.0162500000000003
==============================
Iteration 3
Current scale = 1.0162500000000003
Pressure = 11143.736375
Step reduced to 0.0025
New scale = 1.0187500000000003
==============================
Iteration 4
Current scale = 1.0187500000000003
Pressure = 1153.232690
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 9744.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9723.9585380827557
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: 1.0187500000000003
==============================
Iteration 1
Current scale = 1.0187500000000003
Pressure = 35515.248900
New scale = 1.0287500000000003
==============================
Iteration 2
Current scale = 1.0287500000000003
Pressure = -3494.951787
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12744.10 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12752.003780522851
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: 1.0287500000000003
==============================
Iteration 1
Current scale = 1.0287500000000003
Pressure = 19468.028370
New scale = 1.0387500000000003
==============================
Iteration 2
Current scale = 1.0387500000000003
Pressure = -14611.106340
Step reduced to 0.005
New scale = 1.0337500000000004
==============================
Iteration 3
Current scale = 1.0337500000000004
Pressure = 991.332091
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 17692.03 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17732.794032391714
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: 1.0337500000000004
==============================
Iteration 1
Current scale = 1.0337500000000004
Pressure = -20365.089020
Step reduced to 0.005
New scale = 1.0287500000000005
==============================
Iteration 2
Current scale = 1.0287500000000005
Pressure = -7038.319260
New scale = 1.0237500000000006
==============================
Iteration 3
Current scale = 1.0237500000000006
Pressure = 13278.651460
Step reduced to 0.0025
New scale = 1.0262500000000006
==============================
Iteration 4
Current scale = 1.0262500000000006
Pressure = 2707.416828
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 7
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
4000 | 1 | 0 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4146.51 K
Uncertainty = 16751.28 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4146.5076458124995 16723.073744709214
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 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0262500000000006
==============================
Iteration 1
Current scale = 1.0262500000000006
Pressure = 21163.452400
New scale = 1.0362500000000006
==============================
Iteration 2
Current scale = 1.0362500000000006
Pressure = -15763.821217
Step reduced to 0.005
New scale = 1.0312500000000007
==============================
Iteration 3
Current scale = 1.0312500000000007
Pressure = 5483.395060
Step reduced to 0.0025
New scale = 1.0337500000000006
==============================
Iteration 4
Current scale = 1.0337500000000006
Pressure = -7951.926930
Step reduced to 0.00125
New scale = 1.0325000000000006
==============================
Iteration 5
Current scale = 1.0325000000000006
Pressure = -1901.240870
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = -7043.929330
Step reduced to 0.005
New scale = 1.0275000000000007
==============================
Iteration 2
Current scale = 1.0275000000000007
Pressure = 12049.492180
Step reduced to 0.0025
New scale = 1.0300000000000007
==============================
Iteration 3
Current scale = 1.0300000000000007
Pressure = 3984.606330
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0300000000000007
==============================
Iteration 1
Current scale = 1.0300000000000007
Pressure = 3378.058434
Converged!
Now running full trajectory...
Completed!
==============================
4400, 4400, 4
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1100 ...
Using scale from current temperature folder: 1.0337500000000004
==============================
Iteration 1
Current scale = 1.0337500000000004
Pressure = -916.700559
Converged!
Now running full trajectory...
/data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps
['C', 'Zr']
elements: ['C', 'Zr']
counts: [30, 32]
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/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 11 folders
Wrote phase_pred.csv
Label counts:
solid = 10
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
4000 | 4 | 0 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4109.42 K
Uncertainty = 12136.33 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4109.4238578883178 12142.311966674335
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 4 0 4
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1200 ...
Using scale from current temperature folder: 1.0337500000000004
==============================
Iteration 1
Current scale = 1.0337500000000004
Pressure = -184.821500
Converged!
Now running full trajectory...
Completed!
==============================
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 11
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 | 4 | 0 | 4
4400 | 1 | 2 | 3
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4387.94 K
Uncertainty = 12366.58 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 11
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 | 4 | 0 | 4
4400 | 1 | 2 | 3
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4387.94 K
Uncertainty = 12351.80 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 11
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 | 4 | 0 | 4
4400 | 1 | 2 | 3
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4387.94 K
Uncertainty = 12344.08 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 11
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 | 4 | 0 | 4
4400 | 1 | 2 | 3
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4387.94 K
Uncertainty = 12376.95 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 11
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 | 4 | 0 | 4
4400 | 1 | 2 | 3
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4387.94 K
Uncertainty = 12377.66 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 11
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 | 4 | 0 | 4
4400 | 1 | 2 | 3
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4387.94 K
Uncertainty = 12353.24 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 11
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 | 4 | 0 | 4
4400 | 1 | 2 | 3
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4387.94 K
Uncertainty = 12372.59 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 11
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 | 4 | 0 | 4
4400 | 1 | 2 | 3
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4387.94 K
Uncertainty = 12333.17 K
====================================
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12035.41 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4412.4154566703546 12023.148901406541
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 4 0 4
4400 2 2 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 1 MD duplicate(s) at 5000.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
5000, 5000, 1
Adaptive temp step = 100
5000
Start running job (temp, id) 5000 1000 ...
Using closest available scale or default: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12022.86 K
====================================
=== running MPFit ===
Melting temperature and std error: 4412.4154566703546 12020.919048060250
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 4 0 4
4400 2 2 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 1 MD duplicate(s) at 5000.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
5000, 5000, 1
Adaptive temp step = 100
5000
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12045.61 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12036.08 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12058.64 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12004.95 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12043.68 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 11996.05 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12029.69 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12029.60 K
====================================
Pressure = 16476.036510
New scale = 1.0500000000000005
==============================
Iteration 2
Current scale = 1.0500000000000005
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12052.26 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12029.19 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12055.72 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12003.64 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12027.95 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12022.56 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12054.74 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12018.12 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12018.70 K
====================================
Pressure = -2304.297080
Converged!
Now running full trajectory...
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12029.65 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12010.51 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12047.14 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12023.23 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12031.70 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12052.83 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12011.55 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12038.78 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12048.28 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 11998.42 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12044.13 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12040.47 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12001.64 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12013.16 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12033.38 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12038.21 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12003.57 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12022.48 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12031.12 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12023.83 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12003.70 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12020.65 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12016.63 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12037.72 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12030.06 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12040.98 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12036.87 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12003.82 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12005.03 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12033.32 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12045.86 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12017.51 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12026.62 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12026.72 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12031.03 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12032.14 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12038.24 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12013.02 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12023.70 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12015.79 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12052.90 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12051.11 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12031.99 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12022.47 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12025.09 K
====================================
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 2 | 2 | 4
5000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4376.60 K
Uncertainty = 15044.45 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4376.5993252079998 15033.340014118690
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 4 0 4
4400 2 2 4
5000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 5000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 5000.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
4400, 4400, 4
Adaptive temp step = 100
4400
5000, 5000, 4
Adaptive temp step = 100
5000
Start running job (temp, id) 5000 1100 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = -5310.982945
Step reduced to 0.005
New scale = 1.0450000000000006
==============================
Iteration 2
Current scale = 1.0450000000000006
Pressure = 8093.052710
Step reduced to 0.0025
New scale = 1.0475000000000005
==============================
Iteration 3
Current scale = 1.0475000000000005
Pressure = 8779.172260
New scale = 1.0500000000000005
==============================
Iteration 4
Current scale = 1.0500000000000005
Pressure = -2404.290290
Converged!
Now running full trajectory...
Pressure = -5985.354170
Step reduced to 0.005
New scale = 1.0550000000000006
==============================
Iteration 3
Current scale = 1.0550000000000006
Pressure = 1562.202095
Converged!
Now running full trajectory...
Completed!
==============================
4400, 4400, 4
Adaptive temp step = 100
4400
5000, 5000, 4
Adaptive temp step = 100
5000
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 2 | 2 | 4
5000 | 0 | 3 | 3
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4521.43 K
Uncertainty = 405.75 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 2 | 2 | 4
5000 | 0 | 3 | 3
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4518.80 K
Uncertainty = 402.09 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 2 | 2 | 4
5000 | 0 | 3 | 3
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4518.96 K
Uncertainty = 405.89 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 2 | 2 | 4
5000 | 0 | 3 | 3
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4519.23 K
Uncertainty = 402.85 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 2 | 2 | 4
5000 | 0 | 3 | 3
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4519.43 K
Uncertainty = 400.64 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 2 | 2 | 4
5000 | 0 | 3 | 3
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4520.58 K
Uncertainty = 406.24 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 2 | 2 | 4
5000 | 0 | 3 | 3
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4520.80 K
Uncertainty = 410.54 K
====================================
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 2 | 2 | 4
5000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4432.65 K
Uncertainty = 165.60 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4432.7781868564662 165.92185472890756
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 4 0 4
4400 2 2 4
5000 0 4 4
current fit
1 4432.7781868564662 165.92185472890756
possibilities:
current fit
0 4432.7781868564662 165.92185472890756
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 -9.554183 0.131107 1022.530707 13.919572 -2055.991611 -0.00000127 down 7.190e-09 Cmmm (65)
1500/1 -9.480852 0.191081 1490.286660 14.063877 1775.849300 -0.00000016 down 4.200e-09 Cmmm (65)
2000/1 -9.406887 0.253506 1977.155915 14.257641 720.330395 0.00000033 up 3.720e-09 Cmmm (65)
2800/1 -9.282458 0.357992 2792.066930 14.558585 3619.086960 0.00000009 up 8.550e-09 P1 (1)
3600/1 -9.082991 0.457081 3564.881810 15.128030 -4520.835245 0.00000367 up 1.110e-07 P1 (1)
4000/1 -9.016104 0.524444 4090.261490 15.464223 -12491.223664 0.00000545 up 6.590e-08 P1 (1)
4000/2 -8.924916 0.518413 4043.227730 15.683667 -4018.584325 0.00000565 up 1.360e-07 P1 (1)
4000/3 -8.918014 0.505093 3939.337760 15.472733 14466.323110 0.00002186 up 2.380e-07 P1 (1)
4000/4 -8.961311 0.509403 3972.949890 15.409595 5687.996300 0.00001062 up 1.330e-07 P1 (1)
4400/1 -8.433402 0.544499 4246.678220 16.417627 25551.900165 0.00006991 up 3.580e-05 P1 (1)
4400/2 -8.481610 0.531440 4144.827105 16.134584 41149.204600 0.00008301 up 1.920e-05 P1 (1)
4400/3 -8.788538 0.569222 4439.492720 15.879682 15760.956195 0.00002634 up 2.580e-07 P1 (1)
4400/4 -8.632130 0.555402 4331.710080 15.965055 35709.410000 0.00005451 up 2.290e-07 P1 (1)
500/1 -9.618633 0.064098 499.912514 13.748866 386.226436 0.00000005 up 1.810e-10 Cmmm (65)
5000/1 -8.160843 0.631103 4922.122445 17.771093 13075.190832 0.00001600 up 1.550e-04 P1 (1)
5000/2 -8.144695 0.624849 4873.344375 17.797612 18968.212785 0.00001811 up 1.690e-04 P1 (1)
5000/3 -8.157857 0.633620 4941.750045 17.823791 18575.500460 0.00001672 up 1.340e-04 P1 (1)
5000/4 -8.145594 0.640308 4993.910265 18.044510 18407.809865 0.00001410 up 2.160e-04 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 2 | 2 | 4
5000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4432.64 K
Uncertainty = 166.83 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/cost_table.out
Collected 77 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 18
Total log files (incl. subruns) = 77
Total wall time = 14:27:53
Total seconds = 52073
Total GPU hours = 14.46
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 4309.724795681342
STD_LMP = 88.92705857829745
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.83249073
PBE_energy_eV_per_atom = -8.94534591
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.18211126
PBE_energy_eV_per_atom = -8.37548289
DH_LMP_raw_PBE = 0.65037946 eV/atom
DH_LMP_PBE = 0.49588120 eV/atom
DH_PBE = 0.41536476 eV/atom
Cp_solid_PBE = 2.28611652e-04 eV/atom/K
Cp_liquid_PBE = 2.34883132e-04 eV/atom/K
Cp_avg_PBE = 2.31747392e-04 eV/atom/K
DeltaT_PBE = 666.67 K
DH_raw_PBE = 0.56986302 eV/atom
MT_PBE = 3609.95297467 K
/data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps
['C', 'Zr']
elements: ['C', 'Zr']
counts: [30, 32]
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/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 2 | 2 | 4
5000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4432.47 K
Uncertainty = 165.35 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4431.9226127708980 165.73759873109026
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 4 0 4
4400 2 2 4
5000 0 4 4
current fit
1 4431.9226127708980 165.73759873109026
possibilities:
current fit
0 4431.9226127708980 165.73759873109026
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 5000.0000000000000 K
next job: 4 MD duplicate(s) at 4700.0000000000000 K
next job: 8 MD duplicate(s) at 4400.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
4400, 4400, 4
Adaptive temp step = 100
4400
5000, 5000, 4
Adaptive temp step = 100
5000
4700, 4700, 4
Adaptive temp step = 100
4700
Start running job (temp, id) 4700 1000 ...
Using closest available scale or default: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = -13565.287758
Step reduced to 0.005
New scale = 1.0350000000000006
==============================
Iteration 2
Current scale = 1.0350000000000006
Pressure = -1289.732169
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4700 1100 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = 23882.775050
New scale = 1.0450000000000006
==============================
Iteration 2
Current scale = 1.0450000000000006
Pressure = -1191.505780
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4700 1200 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = -3488.448460
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4700 1300 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = -5566.884430
Step reduced to 0.005
New scale = 1.0400000000000007
==============================
Iteration 2
Current scale = 1.0400000000000007
Pressure = 13644.752900
Step reduced to 0.0025
New scale = 1.0425000000000006
==============================
Iteration 3
Current scale = 1.0425000000000006
Pressure = -3702.826681
Converged!
Now running full trajectory...
Completed!
==============================
4400, 4400, 8
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1400 ...
Using scale from current temperature folder: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = -8401.613570
Step reduced to 0.005
New scale = 1.0350000000000006
==============================
Iteration 2
Current scale = 1.0350000000000006
Pressure = 2287.585210
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1500 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = 1331.449058
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1600 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = -5158.810960
Step reduced to 0.005
New scale = 1.0300000000000007
==============================
Iteration 2
Current scale = 1.0300000000000007
Pressure = 16658.700870
Step reduced to 0.0025
New scale = 1.0325000000000006
==============================
Iteration 3
Current scale = 1.0325000000000006
Pressure = 7038.063694
New scale = 1.0350000000000006
==============================
Iteration 4
Current scale = 1.0350000000000006
Pressure = -3304.586880
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1700 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = 5500.706160
New scale = 1.0450000000000006
==============================
Iteration 2
Current scale = 1.0450000000000006
Pressure = -26332.199400
Step reduced to 0.005
New scale = 1.0400000000000007
==============================
Iteration 3
Current scale = 1.0400000000000007
Pressure = -7403.481800
New scale = 1.0350000000000008
==============================
Iteration 4
Current scale = 1.0350000000000008
Pressure = 4140.676860
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out
Collected 26 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 14
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 | 4 | 0 | 4
4400 | 2 | 6 | 8
4700 | 0 | 4 | 4
5000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4309.45 K
Uncertainty = 88.65 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4309.7247956813417 88.927058578297448
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 4 0 4
4400 2 6 8
4700 0 4 4
5000 0 4 4
current fit
1 4309.7247956813417 88.927058578297448
possibilities:
current fit
0 4309.7247956813417 88.927058578297448
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4700.0000000000000 K
next job: 16 MD duplicate(s) at 4400.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
4400, 4400, 4
Adaptive temp step = 100
4400
4700, 4700, 4
Adaptive temp step = 100
4700
4400, 4400, 16
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1800 ...
Using scale from current temperature folder: 1.0350000000000008
==============================
Iteration 1
Current scale = 1.0350000000000008
Pressure = 13244.209080
New scale = 1.0450000000000008
==============================
Iteration 2
Current scale = 1.0450000000000008
Pressure = -16684.733833
Step reduced to 0.005
New scale = 1.040000000000001
==============================
Iteration 3
Current scale = 1.040000000000001
Pressure = -4166.188390
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1900 ...
Using scale from current temperature folder: 1.040000000000001
==============================
Iteration 1
Current scale = 1.040000000000001
Pressure = 18741.811450
New scale = 1.050000000000001
==============================
Iteration 2
Current scale = 1.050000000000001
Pressure = -12028.400941
Step reduced to 0.005
New scale = 1.045000000000001
==============================
Iteration 3
Current scale = 1.045000000000001
Pressure = 5232.218010
Step reduced to 0.0025
5
New scale = 1.047500000000001
==============================
Iteration 4
Current scale = 1.04750000000000Pressure = 13650.945680
New scale = 1.050000000000001
==============================
Iteration 5
Current scale = 1.050000000000001
Pressure = -9131.167375
Step reduced to 0.00125
New scale = 1.048750000000001
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 2000 ...
Using scale from current temperature folder: 1.048750000000001
==============================
Iteration 1
Current scale = 1.048750000000001
Pressure = -25232.043810
Step reduced to 0.005
New scale = 1.043750000000001
==============================
Iteration 2
Current scale = 1.043750000000001
Pressure = -13244.005699
New scale = 1.0387500000000012
==============================
Iteration 3
Current scale = 1.0387500000000012
Pressure = -1300.394129
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 2100 ...
Using scale from current temperature folder: 1.0387500000000012
==============================
Iteration 1
Current scale = 1.0387500000000012
Pressure = -21409.736495
Step reduced to 0.005
New scale = 1.0337500000000013
==============================
Iteration 2
Current scale = 1.0337500000000013
Pressure = -6953.185540
New scale = 1.0287500000000014
==============================
Iteration 3
Current scale = 1.0287500000000014
Pressure = 10638.310300
Step reduced to 0.0025
New scale = 1.0312500000000013
==============================
Iteration 4
Current scale = 1.0312500000000013
Pressure = -3469.913590
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 2200 ...
Using scale from current temperature folder: 1.0312500000000013
==============================
Iteration 1
Current scale = 1.0312500000000013
Pressure = 6637.528054
New scale = 1.0412500000000013
==============================
Iteration 2
Current scale = 1.0412500000000013
Pressure = -20972.863100
Step reduced to 0.005
New scale = 1.0362500000000014
==============================
Iteration 3
Current scale = 1.0362500000000014
Pressure = -9073.953610
New scale = 1.0312500000000016
==============================
Iteration 4
Current scale = 1.0312500000000016
Pressure = 12179.381630
Step reduced to 0.0025
New scale = 1.0337500000000015
==============================
Iteration 5
Current scale = 1.0337500000000015
Pressure = -2683.844920
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 2300 ...
Using scale from current temperature folder: 1.0337500000000015
==============================
Iteration 1
Current scale = 1.0337500000000015
Pressure = 7949.238770
New scale = 1.0437500000000015
==============================
Iteration 2
Current scale = 1.0437500000000015
Pressure = -22062.875670
Step reduced to 0.005
New scale = 1.0387500000000016
==============================
Iteration 3
Current scale = 1.0387500000000016
Pressure = -11911.182959
New scale = 1.0337500000000017
==============================
Iteration 4
Current scale = 1.0337500000000017
Pressure = 7889.794950
Step reduced to 0.0025
New scale = 1.0362500000000017
==============================
Iteration 5
Current scale = 1.0362500000000017
Pressure = -9309.240830
Step reduced to 0.00125
New scale = 1.0350000000000017
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 2400 ...
Using scale from current temperature folder: 1.0350000000000017
==============================
Iteration 1
Current scale = 1.0350000000000017
Pressure = 13049.557924
New scale = 1.0450000000000017
==============================
Iteration 2
Current scale = 1.0450000000000017
Pressure = -39944.281490
Step reduced to 0.005
New scale = 1.0400000000000018
==============================
Iteration 3
Current scale = 1.0400000000000018
Pressure = -1191.093721
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 2500 ...
Using scale from current temperature folder: 1.0400000000000018
==============================
Iteration 1
Current scale = 1.0400000000000018
Pressure = -8350.923900
Step reduced to 0.005
New scale = 1.035000000000002
==============================
Iteration 2
Current scale = 1.035000000000002
Job lease expired while running. Marked failed and abandoned.
title
1.000000000000000
9.4236153951241981 -0.0277446788296660 -0.0277446738506941
-0.0277319212580861 9.4301788040700263 -0.0356374146510963
-0.0277319103540974 -0.0356374120844585 9.4301785387883417
C Zr
30 32
Direct
0.2575703879637680 0.0002845444459562 0.0002844444770662
0.7507048800570071 0.0009123290322576 0.0009122198871007
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0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
No output files have been received yet.