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 12.222068000000000
4.7563219999999999 10.474530000000000 0.0000000000000000
-9.5126439999999999 5.2372649999999998 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
12.222 11.504 10.859 85.587 90.000 90.000
In UNIT-cell, number of atoms: 8 4 total: 12
Inverse Matrix is:
0.0000000000000000 4.2049297755702826E-002 -8.4098595511405652E-002
-0.0000000000000000 7.6375741918730491E-002 3.8187870959365246E-002
8.1819214227903170E-002 -0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 80 40 total: 120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/1eabe535-5f17-4b62-b367-899f2d157b01/W8C4/Dir_lammps
['W', 'C']
elements: ['W', 'C']
counts: [80, 40]
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 = -21482.690400
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 18188.332960
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = -1575.694360
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9974999999999999
==============================
Iteration 1
Current scale = 0.9974999999999999
Pressure = 26174.100700
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -57853.254800
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = -16803.205690
New scale = 0.9974999999999999
==============================
Iteration 4
Current scale = 0.9974999999999999
Pressure = 26174.100500
Step reduced to 0.0025
New scale = 0.9999999999999999
==============================
Iteration 5
Current scale = 0.9999999999999999
Pressure = 3264.145082
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 0.9999999999999999
==============================
Iteration 1
Current scale = 0.9999999999999999
Pressure = 70859.367000
New scale = 1.0099999999999998
==============================
Iteration 2
Current scale = 1.0099999999999998
Pressure = -5565.505320
Step reduced to 0.005
New scale = 1.005
==============================
Iteration 3
Current scale = 1.005
Pressure = 27590.633510
Step reduced to 0.0025
New scale = 1.0074999999999998
==============================
Iteration 4
Current scale = 1.0074999999999998
Pressure = 15782.935864
New scale = 1.0099999999999998
==============================
Iteration 5
Current scale = 1.0099999999999998
Pressure = -4450.221170
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0099999999999998
==============================
Iteration 1
Current scale = 1.0099999999999998
Pressure = 23304.075140
New scale = 1.0199999999999998
==============================
Iteration 2
Current scale = 1.0199999999999998
Pressure = -30779.170290
Step reduced to 0.005
New scale = 1.015
==============================
Iteration 3
Current scale = 1.015
Pressure = -7175.008220
New scale = 1.01
==============================
Iteration 4
Current scale = 1.01
Pressure = 27378.340757
Step reduced to 0.0025
New scale = 1.0125
==============================
Iteration 5
Current scale = 1.0125
Pressure = 13485.009080
New scale = 1.015
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/1eabe535-5f17-4b62-b367-899f2d157b01/W8C4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1eabe535-5f17-4b62-b367-899f2d157b01/W8C4/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 = 6617.36 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6621.5479140349398
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: 1.015
==============================
Iteration 1
Current scale = 1.015
Pressure = 39453.579000
New scale = 1.025
==============================
Iteration 2
Current scale = 1.025
Pressure = -7966.434840
Step reduced to 0.005
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 17092.375930
Step reduced to 0.0025
New scale = 1.0225
==============================
Iteration 4
Current scale = 1.0225
Pressure = -4252.391090
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/1eabe535-5f17-4b62-b367-899f2d157b01/W8C4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1eabe535-5f17-4b62-b367-899f2d157b01/W8C4/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 = 10780.29 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10793.275799535610
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: 1.015
==============================
Iteration 1
Current scale = 1.015
Pressure = 25654.355860
New scale = 1.025
==============================
Iteration 2
Current scale = 1.025
Pressure = -34688.377990
Step reduced to 0.005
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = -8538.028604
New scale = 1.0150000000000001
==============================
Iteration 4
Current scale = 1.0150000000000001
Pressure = 20697.789200
Step reduced to 0.0025
New scale = 1.0175
==============================
Iteration 5
Current scale = 1.0175
Pressure = 11129.260723
New scale = 1.02
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/1eabe535-5f17-4b62-b367-899f2d157b01/W8C4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1eabe535-5f17-4b62-b367-899f2d157b01/W8C4/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 1 | 0 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2452.14 K
Uncertainty = 10442.39 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10439.963522645101
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -6332.819370
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = 27272.697600
Step reduced to 0.0025
New scale = 1.0175
==============================
Iteration 3
Current scale = 1.0175
Pressure = 8881.697300
New scale = 1.02
==============================
Iteration 4
Current scale = 1.02
Pressure = -528.805760
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -7184.617670
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = 23178.758240
Step reduced to 0.0025
New scale = 1.0175
==============================
Iteration 3
Current scale = 1.0175
Pressure = 7063.122140
New scale = 1.02
==============================
Iteration 4
Current scale = 1.02
Pressure = 1653.474020
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -1048.518568
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0225
==============================
Iteration 1
Current scale = 1.0225
Pressure = -11187.606110
Step reduced to 0.005
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = 22006.130440
Step reduced to 0.0025
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 11435.956380
New scale = 1.0225
==============================
Iteration 4
Current scale = 1.0225
Pressure = -1326.097080
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0225
==============================
Iteration 1
Current scale = 1.0225
Pressure = -2706.032308
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0225
==============================
Iteration 1
Current scale = 1.0225
Pressure = 1831.491300
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/1eabe535-5f17-4b62-b367-899f2d157b01/W8C4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1eabe535-5f17-4b62-b367-899f2d157b01/W8C4/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 3 | 1 | 4
2800 | 1 | 3 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2574.02 K
Uncertainty = 10084.99 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2574.0237182000005 10121.966992471287
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 3 1 4
2800 1 3 4
=== 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
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 1 MD duplicate(s) at 3200.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.015
==============================
Iteration 1
Current scale = 1.015
/projects/bhin/hqj/sluschi_auto/1eabe535-5f17-4b62-b367-899f2d157b01/W8C4/Dir_lammps
['W', 'C']
elements: ['W', 'C']
counts: [80, 40]
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/1eabe535-5f17-4b62-b367-899f2d157b01/W8C4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1eabe535-5f17-4b62-b367-899f2d157b01/W8C4/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 3 | 1 | 4
2800 | 1 | 3 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2574.02 K
Uncertainty = 10093.91 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2574.0237182000005 10112.785563887935
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 3 1 4
2800 1 3 4
=== 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
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 1 MD duplicate(s) at 3200.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.015
==============================
Iteration 1
Current scale = 1.015
Pressure = -5731.897679
Step reduced to 0.005
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 25580.925150
Step reduced to 0.0025
New scale = 1.0125
==============================
Iteration 3
Current scale = 1.0125
Pressure = 7074.378390
New scale = 1.015
==============================
Iteration 4
Current scale = 1.015
Pressure = 3812.262940
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.015
==============================
Iteration 1
Current scale = 1.015
Pressure = 1014.942980
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.015
==============================
Iteration 1
Current scale = 1.015
Pressure = -10326.369110
Step reduced to 0.005
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 20590.290540
Step reduced to 0.0025
New scale = 1.0125
==============================
Iteration 3
Current scale = 1.0125
Pressure = 10996.181750
New scale = 1.015
==============================
Iteration 4
Current scale = 1.015
Pressure = -5864.344702
Step reduced to 0.00125
New scale = 1.01375
==============================
Iteration 5
Current scale = 1.01375
Pressure = 3093.200360
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0225
==============================
Iteration 1
Current scale = 1.0225
Pressure = 8463.796552
New scale = 1.0325
==============================
Iteration 2
Current scale = 1.0325
Pressure = -35366.344630
Step reduced to 0.005
New scale = 1.0275
==============================
Iteration 3
Current scale = 1.0275
Pressure = -5316.527560
New scale = 1.0225000000000002
==============================
Iteration 4
Current scale = 1.0225000000000002
Pressure = 19742.341260
Step reduced to 0.0025
New scale = 1.0250000000000001
==============================
Iteration 5
Current scale = 1.0250000000000001
Pressure = 1298.664280
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/1eabe535-5f17-4b62-b367-899f2d157b01/W8C4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1eabe535-5f17-4b62-b367-899f2d157b01/W8C4/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 3 | 1 | 4
2800 | 1 | 3 | 4
3200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2590.15 K
Uncertainty = 11208.21 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2590.1474503980003 11266.693237555572
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 1 4
2800 1 3 4
3200 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
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 13528.355912
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = -48089.311430
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = -22347.772471
New scale = 1.0250000000000004
==============================
Iteration 4
Current scale = 1.0250000000000004
Pressure = -4978.754120
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 9320.840594
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = -45802.465730
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 3
Current scale = 1.0300000000000005
Pressure = -22955.590166
New scale = 1.0250000000000006
==============================
Iteration 4
Current scale = 1.0250000000000006
Pressure = -358.789690
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = 7962.243940
New scale = 1.0350000000000006
==============================
Iteration 2
Current scale = 1.0350000000000006
Pressure = -46516.464900
Step reduced to 0.005
New scale = 1.0300000000000007
==============================
Iteration 3
Current scale = 1.0300000000000007
Pressure = -15674.478200
New scale = 1.0250000000000008
==============================
Iteration 4
Current scale = 1.0250000000000008
Pressure = 4757.776830
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Wrote /projects/bhin/hqj/sluschi_auto/1eabe535-5f17-4b62-b367-899f2d157b01/W8C4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1eabe535-5f17-4b62-b367-899f2d157b01/W8C4/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
2000 | 4 | 0 | 4
2400 | 3 | 1 | 4
2800 | 1 | 3 | 4
3200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2595.31 K
Uncertainty = 177.49 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2594.9252916063879 176.67195659853164
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 1 4
2800 1 3 4
3200 0 4 4
current fit
1 2594.9252916063879 176.67195659853164
possibilities:
current fit
1 2594.7903700783750 176.80171119991476
possibilities:
500.00000000000000 2 0 2
1 2594.2532468620861 177.85282777918846
1000.0000000000000 2 0 2
1 2594.5134839512043 177.23023023150463
1000.0000000000000 2 0 2
1 2594.3433925503368 176.94098750094588
1500.0000000000000 2 0 2
1 2594.0686036253755 171.81922871699865
1500.0000000000000 2 0 2
1 2594.6522728686718 172.96002987185736
2000.0000000000000 8 0 8
1 2603.4853393155040 147.01773675269487
2000.0000000000000 7 1 8
1 2655.2236543595459 499.32269919252070
2400.0000000000000 6 2 8
1 2607.4338828347641 164.78077379886537
2400.0000000000000 5 3 8
1 2538.2676396885458 181.96711386722467
2800.0000000000000 2 6 8
1 2577.9573943431456 142.93646248639226
2800.0000000000000 3 5 8
1 2668.7496666556990 203.94683110172775
3200.0000000000000 0 8 8
1 2559.1740443210329 131.34992435911713
750.00000000000000 4 0 4
1 2595.1144610080723 177.78771433245194
1250.0000000000000 4 0 4
1 2593.7438946427751 171.88357435734957
1750.0000000000000 4 0 4
1 2596.6760341703002 157.30025266238079
2200.0000000000000 3 1 4
1 2579.4179790170756 220.18965718205425
2600.0000000000000 2 2 4
1 2598.6150076314248 154.53258315048652
3000.0000000000000 0 4 4
1 2545.8973681516895 125.58357690400197
=== 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
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3000, 3000, 4
Adaptive temp step = 100
3000
Start running job (temp, id) 3000 1000 ...
Using closest available scale or default: 1.0250000000000008
==============================
Iteration 1
Current scale = 1.0250000000000008
Pressure = -8881.277430
Step reduced to 0.005
New scale = 1.020000000000001
==============================
Iteration 2
Current scale = 1.020000000000001
Pressure = 22373.175130
Step reduced to 0.0025
New scale = 1.0225000000000009
==============================
Iteration 3
Current scale = 1.0225000000000009
Pressure = 799.820080
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/1eabe535-5f17-4b62-b367-899f2d157b01/W8C4/Dir_lammps
['W', 'C']
elements: ['W', 'C']
counts: [80, 40]
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/1eabe535-5f17-4b62-b367-899f2d157b01/W8C4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1eabe535-5f17-4b62-b367-899f2d157b01/W8C4/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
2000 | 4 | 0 | 4
2400 | 3 | 1 | 4
2800 | 1 | 3 | 4
3200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2594.07 K
Uncertainty = 176.20 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2595.2430749653004 178.09502197110945
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 1 4
2800 1 3 4
3200 0 4 4
current fit
1 2595.2430749653004 178.09502197110945
possibilities:
current fit
1 2595.1464396417850 177.11037621652875
possibilities:
500.00000000000000 2 0 2
1 2594.7109360311169 177.80689870783732
1000.0000000000000 2 0 2
1 2594.7929321356210 175.61169151403502
1000.0000000000000 2 0 2
1 2593.9755062391291 176.53119610029705
1500.0000000000000 2 0 2
1 2595.5987130322551 174.21656925699014
1500.0000000000000 2 0 2
1 2594.4668009186498 172.45678709713516
2000.0000000000000 8 0 8
1 2603.5513996371283 147.18268828753361
2000.0000000000000 7 1 8
1 2655.5736213195096 495.39672875399742
2400.0000000000000 6 2 8
1 2607.6840504630600 164.09029750293334
2400.0000000000000 5 3 8
1 2539.7361748817739 181.90722312420027
2800.0000000000000 2 6 8
1 2577.4566714293201 144.11590488118938
2800.0000000000000 3 5 8
1 2667.1227184505883 202.84633652634608
3200.0000000000000 0 8 8
1 2559.4915545811546 130.95956740963052
750.00000000000000 4 0 4
1 2595.1053347905631 177.21763745236430
1250.0000000000000 4 0 4
1 2595.1483287120982 172.03434571112717
1750.0000000000000 4 0 4
1 2595.1626458498135 157.86599534817819
2200.0000000000000 3 1 4
1 2579.7975015951397 219.16632772897577
2600.0000000000000 2 2 4
1 2598.8000300826698 154.15792959961414
3000.0000000000000 0 4 4
1 2545.7637585061138 125.39701172326517
=== 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
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3000, 3000, 4
Adaptive temp step = 100
3000
Start running job (temp, id) 3000 1000 ...
Using closest available scale or default: 1.0250000000000008
==============================
Iteration 1
Current scale = 1.0250000000000008
Pressure = -9471.907730
Step reduced to 0.005
New scale = 1.020000000000001
==============================
Iteration 2
Current scale = 1.020000000000001
Pressure = 13683.769540
Step reduced to 0.0025
New scale = 1.0225000000000009
==============================
Iteration 3
Current scale = 1.0225000000000009
Pressure = -379.740360
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1100 ...
Using scale from current temperature folder: 1.0225000000000009
==============================
Iteration 1
Current scale = 1.0225000000000009
Pressure = 12241.663690
New scale = 1.0325000000000009
==============================
Iteration 2
Current scale = 1.0325000000000009
Pressure = -43827.543000
Step reduced to 0.005
New scale = 1.027500000000001
==============================
Iteration 3
Current scale = 1.027500000000001
Pressure = -7923.625386
New scale = 1.022500000000001
==============================
Iteration 4
Current scale = 1.022500000000001
Pressure = 4842.635530
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1200 ...
Using scale from current temperature folder: 1.022500000000001
==============================
Iteration 1
Current scale = 1.022500000000001
Pressure = 16504.943070
New scale = 1.032500000000001
==============================
Iteration 2
Current scale = 1.032500000000001
Pressure = -37280.822780
Step reduced to 0.005
New scale = 1.0275000000000012
==============================
Iteration 3
Current scale = 1.0275000000000012
Pressure = -12500.278906
New scale = 1.0225000000000013
==============================
Iteration 4
Current scale = 1.0225000000000013
Pressure = 9291.545090
Step reduced to 0.0025
New scale = 1.0250000000000012
==============================
Iteration 5
Current scale = 1.0250000000000012
Pressure = -6543.741617
Step reduced to 0.00125
New scale = 1.0237500000000013
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1300 ...
Using scale from current temperature folder: 1.0237500000000013
==============================
Iteration 1
Current scale = 1.0237500000000013
Pressure = 268.970380
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/1eabe535-5f17-4b62-b367-899f2d157b01/W8C4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1eabe535-5f17-4b62-b367-899f2d157b01/W8C4/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 3 | 1 | 4
2800 | 1 | 3 | 4
3000 | 0 | 4 | 4
3200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2546.19 K
Uncertainty = 125.11 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2545.3695305441188 125.50451989514228
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 1 4
2800 1 3 4
3000 0 4 4
3200 0 4 4
current fit
1 2545.3695305441188 125.50451989514228
possibilities:
current fit
1 2545.8807177937583 125.36070598649025
possibilities:
500.00000000000000 2 0 2
1 2545.6662323400042 125.17287665648587
1000.0000000000000 2 0 2
1 2545.6501921563290 125.05645755144630
1000.0000000000000 2 0 2
1 2545.2676129733513 125.54997528753012
1500.0000000000000 2 0 2
1 2546.0369914412095 124.59035345402474
1500.0000000000000 2 0 2
1 2546.1305633195966 124.29583676370706
2000.0000000000000 8 0 8
1 2560.1194306772804 113.10851569076311
2000.0000000000000 7 1 8
1 2455.4170423903347 151.33157555222357
2400.0000000000000 6 2 8
1 2551.6493890887805 102.76770366192724
2400.0000000000000 5 3 8
1 2486.4849749378932 112.23899026850722
2800.0000000000000 2 6 8
1 2553.8397866995178 120.64409834834805
2800.0000000000000 3 5 8
1 2606.4711435915369 128.24290850498681
3000.0000000000000 0 8 8
1 2530.8812568755498 114.54540788040237
3000.0000000000000 1 7 8
1 2568.3346409958003 136.87620839255487
3200.0000000000000 0 8 8
1 2540.7760678987111 117.51120309745424
750.00000000000000 4 0 4
1 2545.3054622598784 125.77403858187235
1250.0000000000000 4 0 4
1 2545.9053794760575 124.64531304859406
1750.0000000000000 4 0 4
1 2550.7154077337213 119.94553109307842
2200.0000000000000 3 1 4
1 2498.2817325665737 122.87809773668087
2600.0000000000000 2 2 4
1 2561.1623327806578 106.64853762216823
2900.0000000000000 0 4 4
1 2522.2754901954172 111.77124615678578
3100.0000000000000 0 4 4
1 2536.5684881741090 115.82873851904658
=== 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
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 8 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3000, 3000, 4
Adaptive temp step = 100
3000
2400, 2400, 8
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1400 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -8761.883699
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = 16384.744210
Step reduced to 0.0025
New scale = 1.0175
==============================
Iteration 3
Current scale = 1.0175
Pressure = 10423.605828
New scale = 1.02
==============================
Iteration 4
Current scale = 1.02
Pressure = -10264.772493
Step reduced to 0.00125
New scale = 1.01875
==============================
Iteration 5
Current scale = 1.01875
Pressure = -12902.650120
New scale = 1.0175
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1500 ...
Using scale from current temperature folder: 1.0175
==============================
Iteration 1
Current scale = 1.0175
Pressure = 8819.088905
New scale = 1.0275
==============================
Iteration 2
Current scale = 1.0275
Pressure = -46394.532300
Step reduced to 0.005
New scale = 1.0225000000000002
==============================
Iteration 3
Current scale = 1.0225000000000002
Pressure = -12256.039320
New scale = 1.0175000000000003
==============================
Iteration 4
Current scale = 1.0175000000000003
Pressure = 17570.022168
Step reduced to 0.0025
New scale = 1.0200000000000002
==============================
Iteration 5
Current scale = 1.0200000000000002
Pressure = -10953.576390
Step reduced to 0.00125
New scale = 1.0187500000000003
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1600 ...
Using scale from current temperature folder: 1.0187500000000003
==============================
Iteration 1
Current scale = 1.0187500000000003
Pressure = -5277.231610
Step reduced to 0.005
New scale = 1.0137500000000004
==============================
Iteration 2
Current scale = 1.0137500000000004
Pressure = 37204.364160
Step reduced to 0.0025
New scale = 1.0162500000000003
==============================
Iteration 3
Current scale = 1.0162500000000003
Pressure = 23460.166300
New scale = 1.0187500000000003
==============================
Iteration 4
Current scale = 1.0187500000000003
Pressure = -1473.437024
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1700 ...
Using scale from current temperature folder: 1.0187500000000003
==============================
Iteration 1
Current scale = 1.0187500000000003
Pressure = -202.638690
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/1eabe535-5f17-4b62-b367-899f2d157b01/W8C4/Dir_lammps
['W', 'C']
elements: ['W', 'C']
counts: [80, 40]
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/1eabe535-5f17-4b62-b367-899f2d157b01/W8C4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1eabe535-5f17-4b62-b367-899f2d157b01/W8C4/Dir_lammps/summary.out
Collected 26 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 5 | 2 | 7
2800 | 1 | 3 | 4
3000 | 0 | 4 | 4
3200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2531.46 K
Uncertainty = 110.10 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2531.8714276150104 109.36048461884934
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 5 2 7
2800 1 3 4
3000 0 4 4
3200 0 4 4
current fit
1 2531.8714276150104 109.36048461884934
possibilities:
current fit
1 2532.3897186573176 109.76650152970480
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 -11.582230 0.127787 992.738059 12.969368 -389.386941 0.00000005 up 1.640e-08
1500/1 -11.486391 0.194254 1509.105635 13.200170 -23357.341900 0.00000182 up 7.700e-08
2000/1 -11.408176 0.256690 1994.151770 13.149209 21200.144980 -0.00001594 down 6.190e-08
2000/2 -11.419157 0.257619 2001.364920 13.160164 18594.208279 -0.00000680 down 9.430e-08
2000/3 -11.420761 0.257724 2002.180620 13.117880 27910.473300 -0.00001811 down 2.080e-08
2000/4 -11.407786 0.255300 1983.346875 13.161203 19395.958140 -0.00002149 down 1.340e-08
2400/1 -11.287637 0.313461 2435.184150 13.451702 -3650.158232 -0.00002878 down 1.130e-06
2400/2 -11.202915 0.308056 2393.199330 13.468462 14110.077235 -0.00001261 down 3.740e-06
2400/3 -11.349662 0.313231 2433.398220 13.294680 14659.749565 -0.00003197 down 2.450e-08
2400/4 -11.231296 0.308059 2393.219730 13.443362 7626.098864 -0.00001539 down 2.170e-06
2400/5 -11.350964 0.311386 2419.063775 13.256548 22422.914880 -0.00003190 down 5.430e-08
2400/6 -11.237736 0.317511 2466.651585 13.470132 583.143124 -0.00002164 down 3.460e-06
2400/7 -11.212754 0.314445 2442.834375 13.558046 -1657.171504 -0.00001512 down 2.410e-07
2800/1 -11.105079 0.364854 2834.444620 13.740238 -7262.763822 -0.00001554 down 4.850e-06
2800/2 -11.038806 0.356064 2766.153150 13.717038 13714.306030 0.00000880 up 7.070e-06
2800/3 -11.034241 0.363966 2827.545295 13.779381 4572.988264 0.00000410 up 1.250e-05
2800/4 -11.176415 0.370427 2877.735255 13.636907 -9181.195029 -0.00002686 down 9.380e-07
3000/1 -10.912805 0.377052 2929.207535 13.947258 9256.953695 0.00001563 up 1.800e-05
3000/2 -10.906429 0.382623 2972.485605 13.967406 208.823463 0.00001245 up 1.820e-05
3000/3 -10.915334 0.382194 2969.151955 13.958049 6707.911816 0.00001014 up 1.820e-05
3000/4 -10.986115 0.386831 3005.179790 13.910159 -6141.583285 -0.00000037 down 5.970e-06
3200/1 -10.792133 0.408554 3173.935995 14.215283 3809.260673 0.00002124 up 3.520e-05
3200/2 -10.811513 0.406161 3155.341710 14.182757 10365.612463 0.00002162 up 3.100e-05
3200/3 -10.794113 0.417887 3246.438410 14.241218 -3421.271067 0.00002238 up 3.820e-05
3200/4 -10.823115 0.411432 3196.297965 14.215011 -3848.603606 0.00000993 up 3.110e-05
500/1 -11.666338 0.063669 494.624407 12.844340 -1848.085932 -0.00000003 down 9.200e-10
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/1eabe535-5f17-4b62-b367-899f2d157b01/W8C4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1eabe535-5f17-4b62-b367-899f2d157b01/W8C4/Dir_lammps/summary.out
Collected 26 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 5 | 2 | 7
2800 | 1 | 3 | 4
3000 | 0 | 4 | 4
3200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2532.59 K
Uncertainty = 109.45 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/1eabe535-5f17-4b62-b367-899f2d157b01/W8C4/Dir_lammps/cost_table.out
Collected 122 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 26
Total log files (incl. subruns) = 122
Total wall time = 81:28:20
Total seconds = 293300
Total GPU hours = 81.47
====================================
=== PBE correction ===
N rows with PBE energy = 15
MT_LMP = 2532.591732799803
STD_LMP = 109.45430651536454
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -11.33901862
PBE_energy_eV_per_atom = -11.30729863
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -11.13864342
PBE_energy_eV_per_atom = -11.10217755
DH_LMP_raw_PBE = 0.20037521 eV/atom
DH_LMP_PBE = 0.09487560 eV/atom
DH_PBE = 0.09962147 eV/atom
Cp_solid_PBE = 1.95369652e-04 eV/atom/K
Cp_liquid_PBE = 5.76804449e-04 eV/atom/K
Cp_avg_PBE = 2.93054478e-04 eV/atom/K
DeltaT_PBE = 360.00 K
DH_raw_PBE = 0.20512108 eV/atom
MT_PBE = 2659.27719418 K
W8 C4 1.0 4.7563219999999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 5.2372649999999998 0.0000000000000000 0.0000000000000000 0.0000000000000000 6.1110340000000001 W C 8 4 direct 0.2448050000000000 0.0811870000000000 0.8764200000000000 W 0.7448050000000001 0.9188130000000000 0.6235800000000000 W 0.2551950000000000 0.5811870000000000 0.6235800000000000 W 0.7551949999999999 0.4188130000000000 0.8764200000000000 W 0.2448050000000000 0.5811870000000000 0.1235800000000000 W 0.7448050000000001 0.4188130000000000 0.3764200000000000 W 0.2551950000000000 0.0811870000000000 0.3764200000000000 W 0.7551949999999999 0.9188130000000000 0.1235800000000000 W 0.5000000000000000 0.7500000000000000 0.8782500000000000 C 0.0000000000000000 0.2500000000000000 0.6217500000000000 C 0.5000000000000000 0.2500000000000000 0.1217500000000000 C 0.0000000000000000 0.7500000000000000 0.3782500000000000 C
No output files have been received yet.