Melting Temperature Fit
Download MPFit Figure
=======================================================================================================
Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI)
Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020)
=======================================================================================================
Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -11.357743160000000
7.2914838599999996 7.5775349700000003 0.0000000000000000
7.2914868899999998 -7.5775349700000003 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.358 10.516 10.516 92.204 90.000 90.000
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
0.0000000000000000 6.8573133495450508E-002 6.8573133495450508E-002
0.0000000000000000 6.5984532683495786E-002 -6.5984505263418494E-002
-8.8045660648660068E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 60 60 total: 120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/Dir_lammps
['W', 'C']
elements: ['W', 'C']
counts: [60, 60]
solid atom IDs: 1:120
liquid atom IDs: 121:240
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 = -1248.914301
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 27538.002100
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -78879.696400
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -26775.959700
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 27538.002100
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 158.978066
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 148095.310000
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = 50560.553100
New scale = 1.0225000000000002
==============================
Iteration 3
Current scale = 1.0225000000000002
Pressure = -31445.212670
Step reduced to 0.005
New scale = 1.0175000000000003
==============================
Iteration 4
Current scale = 1.0175000000000003
Pressure = 3739.954053
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 88258.624100
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = 18461.649100
New scale = 1.0375000000000003
==============================
Iteration 3
Current scale = 1.0375000000000003
Pressure = -38123.641940
Step reduced to 0.005
New scale = 1.0325000000000004
==============================
Iteration 4
Current scale = 1.0325000000000004
Pressure = -5163.174550
New scale = 1.0275000000000005
==============================
Iteration 5
Current scale = 1.0275000000000005
Pressure = 6132.212717
Step reduced to 0.0025
New scale = 1.0300000000000005
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/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 = 6620.33 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6608.9844997239443
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: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 47616.035000
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = -4775.610180
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
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 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2050.41 K
Uncertainty = 10821.11 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10776.919588883715
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 28355.788900
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = -37553.013380
Step reduced to 0.005
New scale = 1.0350000000000006
==============================
Iteration 3
Current scale = 1.0350000000000006
Pressure = -1522.458250
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
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
2400 | 0 | 1 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2049.89 K
Uncertainty = 10836.57 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10861.078506097005
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = -3571.994688
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = -12318.507920
Step reduced to 0.005
New scale = 1.0250000000000006
==============================
Iteration 2
Current scale = 1.0250000000000006
Pressure = 28520.304900
Step reduced to 0.0025
New scale = 1.0275000000000005
==============================
Iteration 3
Current scale = 1.0275000000000005
Pressure = 14465.922900
New scale = 1.0300000000000005
==============================
Iteration 4
Current scale = 1.0300000000000005
Pressure = -4170.708890
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 11051.009440
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = -51866.888420
Step reduced to 0.005
New scale = 1.0350000000000006
==============================
Iteration 3
Current scale = 1.0350000000000006
Pressure = -34921.111270
New scale = 1.0300000000000007
==============================
Iteration 4
Current scale = 1.0300000000000007
Pressure = -448.717480
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = -3953.879550
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = -2429.836910
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = -3487.743012
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 3 | 1 | 4
2400 | 1 | 3 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2179.62 K
Uncertainty = 10381.49 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2179.6195114000002 10467.932599316904
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 3 1 4
2400 1 3 4
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
next job: 1 MD duplicate(s) at 2200.0000000000000 K
next job: 1 MD duplicate(s) at 2600.0000000000000 K
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.0300000000000007
==============================
Iteration 1
Current scale = 1.0300000000000007
Pressure = -27083.536030
Step reduced to 0.005
New scale = 1.0250000000000008
==============================
Iteration 2
Current scale = 1.0250000000000008
/projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/Dir_lammps
['W', 'C']
elements: ['W', 'C']
counts: [60, 60]
solid atom IDs: 1:120
liquid atom IDs: 121:240
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 3 | 1 | 4
2400 | 1 | 3 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2179.62 K
Uncertainty = 10420.80 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2179.6195114000002 10437.614261043062
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 3 1 4
2400 1 3 4
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
next job: 1 MD duplicate(s) at 2200.0000000000000 K
next job: 1 MD duplicate(s) at 2600.0000000000000 K
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.0300000000000007
==============================
Iteration 1
Current scale = 1.0300000000000007
Pressure = -22370.347470
Step reduced to 0.005
New scale = 1.0250000000000008
==============================
Iteration 2
Current scale = 1.0250000000000008
Pressure = 6930.815909
Step reduced to 0.0025
New scale = 1.0275000000000007
==============================
Iteration 3
Current scale = 1.0275000000000007
Pressure = -15343.411261
Step reduced to 0.00125
New scale = 1.0262500000000008
==============================
Iteration 4
Current scale = 1.0262500000000008
Pressure = 3733.019050
Converged!
Now running full trajectory...
Completed!
==============================
2200, 2200, 1
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1000 ...
Using closest available scale or default: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = -19386.691355
Step reduced to 0.005
New scale = 1.0300000000000007
==============================
Iteration 2
Current scale = 1.0300000000000007
Pressure = 11156.741460
Step reduced to 0.0025
New scale = 1.0325000000000006
==============================
Iteration 3
Current scale = 1.0325000000000006
Pressure = -5021.095000
Step reduced to 0.00125
New scale = 1.0312500000000007
==============================
Iteration 4
Current scale = 1.0312500000000007
Pressure = 2685.372351
Converged!
Now running full trajectory...
Completed!
==============================
2600, 2600, 1
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1000 ...
Using closest available scale or default: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = -1169.488450
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 1
Adaptive temp step = 100
1750
Wrote /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
2000 | 3 | 1 | 4
2200 | 1 | 0 | 1
2400 | 1 | 3 | 4
2600 | 0 | 1 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2202.99 K
Uncertainty = 10313.86 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2202.9876729000002 10322.239702450177
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 3 1 4
2200 1 0 1
2400 1 3 4
2600 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 1 MD duplicate(s) at 1875.0000000000000 K
1875, 1875, 1
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1000 ...
Using closest available scale or default: 1.0300000000000007
==============================
Iteration 1
Current scale = 1.0300000000000007
Pressure = -6977.827360
Step reduced to 0.005
New scale = 1.0250000000000008
==============================
Iteration 2
Current scale = 1.0250000000000008
Pressure = 28210.005000
Step reduced to 0.0025
New scale = 1.0275000000000007
==============================
Iteration 3
Current scale = 1.0275000000000007
Pressure = 6988.260020
New scale = 1.0300000000000007
==============================
Iteration 4
Current scale = 1.0300000000000007
Pressure = -10696.354946
Step reduced to 0.00125
New scale = 1.0287500000000007
==============================
Iteration 5
Current scale = 1.0287500000000007
Pressure = -2979.891520
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1100 ...
Using scale from current temperature folder: 1.0312500000000007
==============================
Iteration 1
Current scale = 1.0312500000000007
Pressure = 15631.749840
New scale = 1.0412500000000007
==============================
Iteration 2
Current scale = 1.0412500000000007
Pressure = -40535.691380
Step reduced to 0.005
New scale = 1.0362500000000008
==============================
Iteration 3
Current scale = 1.0362500000000008
Pressure = -11092.566480
New scale = 1.0312500000000009
==============================
Iteration 4
Current scale = 1.0312500000000009
Pressure = 13173.025980
Step reduced to 0.0025
New scale = 1.0337500000000008
==============================
Iteration 5
Current scale = 1.0337500000000008
Pressure = -12144.102950
Step reduced to 0.00125
New scale = 1.0325000000000009
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.0325000000000009
==============================
Iteration 1
Current scale = 1.0325000000000009
Pressure = 4522.527390
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.0325000000000009
==============================
Iteration 1
Current scale = 1.0325000000000009
Pressure = 18373.879220
New scale = 1.0425000000000009
==============================
Iteration 2
Current scale = 1.0425000000000009
Pressure = -50290.880700
Step reduced to 0.005
New scale = 1.037500000000001
==============================
Iteration 3
Current scale = 1.037500000000001
Pressure = -27573.416960
New scale = 1.032500000000001
==============================
Iteration 4
Current scale = 1.032500000000001
Pressure = -1364.956570
Converged!
Now running full trajectory...
Completed!
==============================
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = 11552.656270
New scale = 1.0450000000000006
==============================
Iteration 2
Current scale = 1.0450000000000006
Pressure = -40426.565140
Step reduced to 0.005
New scale = 1.0400000000000007
==============================
Iteration 3
Current scale = 1.0400000000000007
Pressure = -10643.504782
New scale = 1.0350000000000008
==============================
Iteration 4
Current scale = 1.0350000000000008
/projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/Dir_lammps
['W', 'C']
elements: ['W', 'C']
counts: [60, 60]
solid atom IDs: 1:120
liquid atom IDs: 121:240
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 1 | 0 | 1
2000 | 3 | 1 | 4
2200 | 2 | 2 | 4
2400 | 1 | 3 | 4
2600 | 0 | 1 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2174.24 K
Uncertainty = 10004.67 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2174.2367898879997 9999.1128768037215
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 1 0 1
2000 3 1 4
2200 2 2 4
2400 1 3 4
2600 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0287500000000007
==============================
Iteration 1
Current scale = 1.0287500000000007
Pressure = 1509.698870
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0287500000000007
==============================
Iteration 1
Current scale = 1.0287500000000007
Pressure = 1879.998970
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0287500000000007
==============================
Iteration 1
Current scale = 1.0287500000000007
Pressure = 722.413070
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = 21472.887350
New scale = 1.0450000000000006
==============================
Iteration 2
Current scale = 1.0450000000000006
Pressure = -35719.897320
Step reduced to 0.005
New scale = 1.0400000000000007
==============================
Iteration 3
Current scale = 1.0400000000000007
Pressure = -20346.432100
New scale = 1.0350000000000008
==============================
Iteration 4
Current scale = 1.0350000000000008
Pressure = 3420.202860
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1200 ...
Using scale from current temperature folder: 1.0350000000000008
==============================
Iteration 1
Current scale = 1.0350000000000008
Pressure = 10820.728270
New scale = 1.0450000000000008
==============================
Iteration 2
Current scale = 1.0450000000000008
Pressure = -37747.742460
Step reduced to 0.005
New scale = 1.040000000000001
==============================
Iteration 3
Current scale = 1.040000000000001
Pressure = -10060.505073
New scale = 1.035000000000001
==============================
Iteration 4
Current scale = 1.035000000000001
Pressure = 5544.353600
Step reduced to 0.0025
New scale = 1.037500000000001
==============================
Iteration 5
Current scale = 1.037500000000001
Pressure = -2021.350540
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.037500000000001
==============================
Iteration 1
Current scale = 1.037500000000001
Pressure = 711.419260
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
Wrote /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/Dir_lammps/summary.out
Collected 25 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 4 | 0 | 4
2000 | 3 | 1 | 4
2200 | 2 | 2 | 4
2400 | 1 | 3 | 4
2600 | 2 | 2 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2293.50 K
Uncertainty = 9734.59 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2293.4996096320001 9735.0231694077120
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 3 1 4
2200 2 2 4
2400 1 3 4
2600 2 2 4
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
2600, 2600, 4
Adaptive temp step = 100
2600
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = 6690.111947
New scale = 1.0500000000000005
==============================
Iteration 2
Current scale = 1.0500000000000005
Pressure = -37127.416390
Step reduced to 0.005
New scale = 1.0450000000000006
==============================
Iteration 3
Current scale = 1.0450000000000006
Pressure = -23223.337760
New scale = 1.0400000000000007
==============================
Iteration 4
Current scale = 1.0400000000000007
Pressure = -21632.777028
New scale = 1.0350000000000008
==============================
Iteration 5
Current scale = 1.0350000000000008
Pressure = 21495.729930
Step reduced to 0.0025
New scale = 1.0375000000000008
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0375000000000008
==============================
Iteration 1
Current scale = 1.0375000000000008
Pressure = 23096.267600
New scale = 1.0475000000000008
==============================
Iteration 2
Current scale = 1.0475000000000008
Pressure = -41023.159220
Step reduced to 0.005
New scale = 1.0425000000000009
==============================
Iteration 3
Current scale = 1.0425000000000009
Pressure = -13558.873480
New scale = 1.037500000000001
==============================
Iteration 4
Current scale = 1.037500000000001
Pressure = 12836.070210
Step reduced to 0.0025
New scale = 1.040000000000001
==============================
Iteration 5
Current scale = 1.040000000000001
Pressure = -8624.361760
Step reduced to 0.00125
New scale = 1.038750000000001
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/Dir_lammps
['W', 'C']
elements: ['W', 'C']
counts: [60, 60]
solid atom IDs: 1:120
liquid atom IDs: 121:240
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/Dir_lammps/summary.out
Collected 26 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 4 | 0 | 4
2000 | 3 | 1 | 4
2200 | 2 | 2 | 4
2400 | 1 | 3 | 4
2600 | 2 | 2 | 4
2800 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2288.21 K
Uncertainty = 9362.21 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2288.2125648239999 9377.7916124578096
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 3 1 4
2200 2 2 4
2400 1 3 4
2600 2 2 4
2800 0 2 2
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
2600, 2600, 4
Adaptive temp step = 100
2600
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.038750000000001
==============================
Iteration 1
Current scale = 1.038750000000001
Pressure = 3104.439510
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.038750000000001
==============================
Iteration 1
Current scale = 1.038750000000001
Pressure = 5873.387010
New scale = 1.048750000000001
==============================
Iteration 2
Current scale = 1.048750000000001
Pressure = -49435.303940
Step reduced to 0.005
New scale = 1.043750000000001
==============================
Iteration 3
Current scale = 1.043750000000001
Pressure = -16734.342730
New scale = 1.0387500000000012
==============================
Iteration 4
Current scale = 1.0387500000000012
Pressure = 9341.488096
Step reduced to 0.0025
New scale = 1.0412500000000011
==============================
Iteration 5
Current scale = 1.0412500000000011
Pressure = 4631.257070
Converged!
Now running full trajectory...
Completed!
==============================
2600, 2600, 4
Adaptive temp step = 100
2600
2800, 2800, 4
Adaptive temp step = 100
2800
Wrote /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/Dir_lammps/summary.out
Collected 28 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 4 | 0 | 4
2000 | 3 | 1 | 4
2200 | 2 | 2 | 4
2400 | 1 | 3 | 4
2600 | 2 | 2 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2360.14 K
Uncertainty = 277.55 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2359.4084118253922 277.26864321297785
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 3 1 4
2200 2 2 4
2400 1 3 4
2600 2 2 4
2800 0 4 4
current fit
1 2359.4084118253922 277.26864321297785
possibilities:
current fit
1 2360.3264484535657 276.14294102528527
possibilities:
500.00000000000000 2 0 2
1 2358.8500802618200 273.48233078765730
1000.0000000000000 2 0 2
1 2349.8366069923459 248.44660687882751
1000.0000000000000 2 0 2
1 2350.0686920698117 250.19813367721170
1500.0000000000000 2 0 2
1 2342.9958480220034 225.04519212937481
1500.0000000000000 2 0 2
1 2341.5258094602168 222.75924595334459
1750.0000000000000 2 0 2
1 2342.7363696915959 216.13544094567445
1750.0000000000000 2 0 2
1 2343.8211580188836 216.13194250754609
1875.0000000000000 8 0 8
1 2341.8265032709951 156.33993328062752
1875.0000000000000 7 1 8
1 2401.8911788107707 404.89225428163962
2000.0000000000000 6 2 8
1 2364.2794615474686 275.54272410284113
2000.0000000000000 6 2 8
1 2364.4580339566933 274.52612507229020
2200.0000000000000 4 4 8
1 2334.8029786760344 248.68447430182627
2200.0000000000000 4 4 8
1 2336.3935690591948 251.58445394950684
2400.0000000000000 2 6 8
1 2279.0015637021470 152.07107591324413
2400.0000000000000 4 4 8
1 2355.9004377232000 7514.2787254689156
2600.0000000000000 4 4 8
1 2329.2681048105001 707.50366690139310
2600.0000000000000 2 6 8
1 2247.9837294439699 114.26862274513500
2800.0000000000000 0 8 8
1 2263.6604596203169 117.51504256258107
750.00000000000000 4 0 4
1 2346.2642744839286 241.48188712838720
1250.0000000000000 4 0 4
1 2329.9198777922611 191.82800209102481
1625.0000000000000 4 0 4
1 2327.9551067090370 165.08824242118578
1812.5000000000000 4 0 4
1 2335.9542840029012 157.20919829600231
1937.5000000000000 3 1 4
1 2371.9777096375074 315.56065450785218
2100.0000000000000 2 2 4
1 2350.6286529472791 334.85188539711652
2300.0000000000000 1 3 4
1 2264.9544727836392 162.69200197209324
2500.0000000000000 1 3 4
1 2293.0074432905517 153.29071286016591
2700.0000000000000 1 3 4
1 2317.8592638949253 171.03112435856025
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 2 MD duplicate(s) at 1750.0000000000000 K
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
2600, 2600, 4
Adaptive temp step = 100
2600
2800, 2800, 4
Adaptive temp step = 100
2800
1750, 1750, 2
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0262500000000008
==============================
Iteration 1
Current scale = 1.0262500000000008
Pressure = -8427.669900
Step reduced to 0.005
New scale = 1.0212500000000009
==============================
Iteration 2
Current scale = 1.0212500000000009
Pressure = 28649.226200
Step reduced to 0.0025
New scale = 1.0237500000000008
==============================
Iteration 3
Current scale = 1.0237500000000008
Pressure = 16264.964700
New scale = 1.0262500000000008
==============================
Iteration 4
Current scale = 1.0262500000000008
Pressure = -7358.311084
Step reduced to 0.00125
New scale = 1.0250000000000008
==============================
Iteration 5
Current scale = 1.0250000000000008
Pressure = 8504.277453
Step reduced to 0.000625
New scale = 1.025625000000001
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/Dir_lammps/summary.out
Collected 29 folders
Wrote phase_pred.csv
Label counts:
solid = 17
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 2 | 0 | 2
1875 | 4 | 0 | 4
2000 | 3 | 1 | 4
2200 | 2 | 2 | 4
2400 | 1 | 3 | 4
2600 | 2 | 2 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2343.08 K
Uncertainty = 216.06 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2343.8910146767466 216.78664440839313
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 2 0 2
1875 4 0 4
2000 3 1 4
2200 2 2 4
2400 1 3 4
2600 2 2 4
2800 0 4 4
current fit
1 2343.8910146767466 216.78664440839313
possibilities:
current fit
1 2344.7500597757303 217.63899633564145
possibilities:
500.00000000000000 2 0 2
1 2343.8941538625686 217.90088842741397
1000.0000000000000 2 0 2
1 2338.6565924676102 206.02269210269810
1000.0000000000000 2 0 2
1 2340.4154718384348 208.44627646824753
1500.0000000000000 2 0 2
1 2333.7667323607784 190.52272126573462
1500.0000000000000 2 0 2
1 2335.5652867988583 191.33489410708145
1750.0000000000000 4 0 4
1 2332.9235911554069 169.75779186421184
1750.0000000000000 4 0 4
1 2332.9617082688924 169.09915728137884
1875.0000000000000 8 0 8
1 2340.6548943894381 148.91057004645566
1875.0000000000000 7 1 8
1 2359.9471166697053 286.05216152781293
2000.0000000000000 6 2 8
1 2344.2466320306544 219.68436876917460
2000.0000000000000 6 2 8
1 2346.4900386244076 221.41134366820518
2200.0000000000000 4 4 8
1 2319.3652300746776 195.80439226373835
2200.0000000000000 4 4 8
1 2320.3803739337122 195.50470366842492
2400.0000000000000 2 6 8
1 2280.6564732487054 136.50016668372444
2400.0000000000000 4 4 8
1 2348.6964638338177 657.57478279492000
2600.0000000000000 4 4 8
1 2449.5102204228460 361.55950103831270
2600.0000000000000 2 6 8
1 2253.2247129616471 108.85046284205255
2800.0000000000000 0 8 8
1 2268.2971877694563 112.53883656929612
750.00000000000000 4 0 4
1 2337.9716955428262 203.74505850868587
1250.0000000000000 4 0 4
1 2327.8124705044870 175.14729266117899
1625.0000000000000 4 0 4
1 2326.5725052436419 155.65309406169155
1812.5000000000000 4 0 4
1 2333.6444652335867 148.15727763574782
1937.5000000000000 3 1 4
1 2349.1150923246591 246.72356822175078
2100.0000000000000 2 2 4
1 2318.9665862126608 233.72578204224422
2300.0000000000000 1 3 4
1 2266.4143283840840 142.76010858044555
2500.0000000000000 1 3 4
1 2295.2064910829031 139.25176284712418
2700.0000000000000 1 3 4
1 2321.0769809192930 155.05052358971085
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 8 MD duplicate(s) at 2600.0000000000000 K
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
2600, 2600, 4
Adaptive temp step = 100
2600
2800, 2800, 4
Adaptive temp step = 100
2800
2600, 2600, 8
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1400 ...
Using scale from current temperature folder: 1.037500000000001
==============================
Iteration 1
Current scale = 1.037500000000001
Pressure = -3888.712990
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1500 ...
Using scale from current temperature folder: 1.037500000000001
==============================
Iteration 1
Current scale = 1.037500000000001
Pressure = -9763.823554
Step reduced to 0.005
New scale = 1.032500000000001
==============================
Iteration 2
Current scale = 1.032500000000001
Pressure = 8912.227730
Step reduced to 0.0025
New scale = 1.035000000000001
==============================
Iteration 3
Current scale = 1.035000000000001
Pressure = 2143.774950
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1600 ...
Using scale from current temperature folder: 1.035000000000001
==============================
Iteration 1
Current scale = 1.035000000000001
Pressure = 9884.368930
New scale = 1.045000000000001
==============================
Iteration 2
Current scale = 1.045000000000001
Pressure = -47869.335310
Step reduced to 0.005
New scale = 1.0400000000000011
==============================
Iteration 3
Current scale = 1.0400000000000011
Pressure = -10859.088830
New scale = 1.0350000000000013
==============================
Iteration 4
Current scale = 1.0350000000000013
Pressure = 12019.628990
Step reduced to 0.0025
New scale = 1.0375000000000012
==============================
Iteration 5
Current scale = 1.0375000000000012
Pressure = 1401.221390
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1700 ...
Using scale from current temperature folder: 1.0375000000000012
==============================
Iteration 1
Current scale = 1.0375000000000012
Pressure = -3692.780890
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/Dir_lammps/summary.out
Collected 33 folders
Wrote phase_pred.csv
Label counts:
solid = 17
liquid = 16
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 2 | 0 | 2
1875 | 4 | 0 | 4
2000 | 3 | 1 | 4
2200 | 2 | 2 | 4
2400 | 1 | 3 | 4
2600 | 2 | 6 | 8
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2253.45 K
Uncertainty = 109.08 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2252.6317318270580 109.69837320303991
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 2 0 2
1875 4 0 4
2000 3 1 4
2200 2 2 4
2400 1 3 4
2600 2 6 8
2800 0 4 4
current fit
1 2252.6317318270580 109.69837320303991
possibilities:
current fit
1 2253.2985259293100 109.46036691561520
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 -10.995969 0.127997 994.374075 10.406729 1209.546369 0.00000063 up 1.900e-09
1500/1 -10.877168 0.187433 1456.114325 10.501586 22970.988130 -0.00001657 down 1.120e-08
1750/1 -10.688193 0.229503 1782.943315 10.961270 7261.908309 -0.00001433 down 4.580e-07
1750/2 -10.613992 0.221065 1717.386880 11.132983 7150.259908 -0.00000342 down 2.950e-07
1875/1 -10.600642 0.242426 1883.336480 11.104697 27094.778350 -0.00000580 down 1.510e-06
1875/2 -10.621997 0.244986 1903.228090 11.187866 -9244.571055 -0.00001322 down 2.170e-06
1875/3 -10.611108 0.241810 1878.547310 11.224941 -5557.606857 -0.00000774 down 5.770e-07
1875/4 -10.600469 0.245200 1904.884080 11.194018 -1290.988210 -0.00000322 down 2.060e-06
2000/1 -10.562304 0.254142 1974.356270 11.351287 1037.981665 -0.00000658 down 2.330e-06
2000/2 -10.586526 0.261095 2028.367710 11.210105 -2248.825669 -0.00001221 down 1.750e-06
2000/3 -10.606773 0.257280 1998.732610 11.131567 3339.735648 -0.00001087 down 1.820e-07
2000/4 -10.555823 0.256826 1995.204965 11.231096 2435.443567 -0.00000851 down 3.390e-06
2200/1 -10.563566 0.283139 2199.625265 11.308977 4897.445590 -0.00001201 down 1.230e-06
2200/2 -10.537891 0.284574 2210.768385 11.368034 -6662.772260 -0.00001261 down 9.980e-07
2200/3 -10.537712 0.282205 2192.365015 11.393341 -10198.594300 -0.00000625 down 3.260e-06
2200/4 -10.546396 0.287433 2232.983950 11.273588 11265.053159 -0.00001418 down 6.080e-06
2400/1 -10.481481 0.308198 2394.297465 11.495928 -2063.639596 0.00000094 up 3.800e-06
2400/2 -10.481878 0.314227 2441.134740 11.468122 -16143.049026 -0.00000418 down 4.680e-06
2400/3 -10.490022 0.314173 2440.714125 11.487494 2202.760438 -0.00000479 down 3.330e-06
2400/4 -10.481563 0.309583 2405.059205 11.425652 -4116.498798 -0.00000997 down 3.390e-09
2600/1 -10.444190 0.332087 2579.885865 11.631844 -19258.318170 -0.00001196 down 4.820e-06
2600/2 -10.433475 0.339872 2640.364835 11.569701 -23695.909350 -0.00000752 down 2.280e-06
2600/3 -10.389659 0.337724 2623.676105 11.762954 -17158.123810 -0.00000126 down 1.180e-05
2600/4 -10.428904 0.340708 2646.857815 11.591633 -4231.467075 -0.00000689 down 1.610e-06
2600/5 -10.404783 0.337669 2623.248160 11.829303 -22238.315555 -0.00000728 down 4.920e-06
2600/6 -10.438350 0.337487 2621.834080 11.656731 -12678.030018 -0.00001026 down 3.530e-06
2600/7 -10.377126 0.337071 2618.607990 11.837669 -13488.896110 -0.00000503 down 4.680e-06
2600/8 -10.372134 0.331294 2573.729525 11.804448 -18063.721129 0.00000375 up 1.200e-05
2800/1 -10.296728 0.359474 2792.651480 11.814903 16114.197323 0.00000945 up 5.640e-06
2800/2 -10.208062 0.350380 2722.002580 11.955166 47725.238600 0.00003039 up 1.500e-05
2800/3 -10.327566 0.360131 2797.749405 11.802856 6124.122677 0.00000710 up 1.340e-05
2800/4 -10.239630 0.358077 2781.793405 12.079995 14910.593783 0.00001969 up 3.260e-05
500/1 -11.062869 0.065550 509.236668 10.326534 -1579.778254 -0.00000014 down 1.020e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/Dir_lammps/summary.out
Collected 33 folders
Wrote phase_pred.csv
Label counts:
solid = 17
liquid = 16
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 2 | 0 | 2
1875 | 4 | 0 | 4
2000 | 3 | 1 | 4
2200 | 2 | 2 | 4
2400 | 1 | 3 | 4
2600 | 2 | 6 | 8
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2252.76 K
Uncertainty = 109.64 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/Dir_lammps/cost_table.out
Collected 128 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 33
Total log files (incl. subruns) = 128
Total wall time = 102:02:52
Total seconds = 367372
Total GPU hours = 102.05
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 2252.758120581304
STD_LMP = 109.64113026150176
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -10.44525097
PBE_energy_eV_per_atom = -10.40304374
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -10.43235801
PBE_energy_eV_per_atom = -10.38788485
DH_LMP_raw_PBE = 0.01289296 eV/atom
DH_LMP_PBE = 0.01289296 eV/atom
DH_PBE = 0.01515889 eV/atom
Cp_solid_PBE = 3.31570735e-04 eV/atom/K
Cp_liquid_PBE = 3.66105417e-04 eV/atom/K
Cp_avg_PBE = 3.48838076e-04 eV/atom/K
DeltaT_PBE = 0.00 K
DH_raw_PBE = 0.01515889 eV/atom
MT_PBE = 2648.67874485 K
W1 C1 1.0 2.9165941499999999 -0.0000000000000000 0.0000000000000000 -1.4582975800000000 2.5258449900000000 -0.0000000000000000 -0.0000000000000000 0.0000000000000000 2.8394357900000000 W C 1 1 direct -0.0000000000000000 0.0000000000000000 -0.0000000000000000 W 0.6666670000000000 0.3333330000000000 0.5000000000000000 C
No output files have been received yet.