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
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/1f94d145-bb43-4c72-8dc3-a588e32c9e89/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 = -16198.762960
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 22256.434870
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 2849.606672
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 = 29748.779100
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -51573.155300
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = -13498.260400
New scale = 0.9974999999999999
==============================
Iteration 4
Current scale = 0.9974999999999999
Pressure = 29747.188500
Step reduced to 0.0025
New scale = 0.9999999999999999
==============================
Iteration 5
Current scale = 0.9999999999999999
Pressure = 7671.062140
New scale = 1.0025
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0025
==============================
Iteration 1
Current scale = 1.0025
Pressure = 45756.084600
New scale = 1.0125
==============================
Iteration 2
Current scale = 1.0125
Pressure = -30509.432600
Step reduced to 0.005
New scale = 1.0075
==============================
Iteration 3
Current scale = 1.0075
Pressure = 1238.902890
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 68721.333200
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = 3521.711620
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/1f94d145-bb43-4c72-8dc3-a588e32c9e89/W8C4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1f94d145-bb43-4c72-8dc3-a588e32c9e89/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 = 6623.08 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6618.8192785573247
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: 1.0175
==============================
Iteration 1
Current scale = 1.0175
Pressure = 62033.064210
New scale = 1.0275
==============================
Iteration 2
Current scale = 1.0275
Pressure = 5128.132300
New scale = 1.0375
==============================
Iteration 3
Current scale = 1.0375
Pressure = -37387.722910
Step reduced to 0.005
New scale = 1.0325000000000002
==============================
Iteration 4
Current scale = 1.0325000000000002
Pressure = -31832.567830
New scale = 1.0275000000000003
==============================
Iteration 5
Current scale = 1.0275000000000003
Pressure = -6092.100610
New scale = 1.0225000000000004
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/1f94d145-bb43-4c72-8dc3-a588e32c9e89/W8C4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1f94d145-bb43-4c72-8dc3-a588e32c9e89/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 = 10810.50 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10785.348063353618
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: 1.0175
==============================
Iteration 1
Current scale = 1.0175
Pressure = 24902.260200
New scale = 1.0275
==============================
Iteration 2
Current scale = 1.0275
Pressure = -35525.712560
Step reduced to 0.005
New scale = 1.0225000000000002
==============================
Iteration 3
Current scale = 1.0225000000000002
Pressure = 3843.110470
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/1f94d145-bb43-4c72-8dc3-a588e32c9e89/W8C4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1f94d145-bb43-4c72-8dc3-a588e32c9e89/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 = 10439.31 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10439.750402097199
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: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = -1568.878218
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = 4523.482730
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = 8321.885590
New scale = 1.0325000000000002
==============================
Iteration 2
Current scale = 1.0325000000000002
Pressure = -38648.988950
Step reduced to 0.005
New scale = 1.0275000000000003
==============================
Iteration 3
Current scale = 1.0275000000000003
Pressure = -31631.378420
New scale = 1.0225000000000004
==============================
Iteration 4
Current scale = 1.0225000000000004
Pressure = 3271.558890
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: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 23317.197450
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = -37490.010600
Step reduced to 0.005
New scale = 1.0275000000000005
==============================
Iteration 3
Current scale = 1.0275000000000005
Pressure = -8108.104050
New scale = 1.0225000000000006
==============================
Iteration 4
Current scale = 1.0225000000000006
Pressure = 22865.579330
Step reduced to 0.0025
New scale = 1.0250000000000006
==============================
Iteration 5
Current scale = 1.0250000000000006
Pressure = 7766.299574
New scale = 1.0275000000000005
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = -4632.031619
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = -5123.151966
Step reduced to 0.005
New scale = 1.0225000000000006
==============================
Iteration 2
Current scale = 1.0225000000000006
Pressure = 22383.987490
Step reduced to 0.0025
New scale = 1.0250000000000006
==============================
Iteration 3
Current scale = 1.0250000000000006
Pressure = 12255.690800
New scale = 1.0275000000000005
==============================
Iteration 4
Current scale = 1.0275000000000005
Pressure = -377.330490
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/1f94d145-bb43-4c72-8dc3-a588e32c9e89/W8C4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1f94d145-bb43-4c72-8dc3-a588e32c9e89/W8C4/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 2 | 2 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2402.54 K
Uncertainty = 9519.82 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2402.5363368000003 9543.9351911423091
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 2 2 4
2800 0 4 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: 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: 1.0175
==============================
Iteration 1
Current scale = 1.0175
Pressure = 2387.761907
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0175
==============================
Iteration 1
Current scale = 1.0175
Pressure = 11383.303370
New scale = 1.0275
==============================
Iteration 2
Current scale = 1.0275
Pressure = -45403.310200
Step reduced to 0.005
New scale = 1.0225000000000002
==============================
Iteration 3
Current scale = 1.0225000000000002
Pressure = -17586.749640
New scale = 1.0175000000000003
==============================
Iteration 4
Current scale = 1.0175000000000003
Pressure = 1535.639930
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 3707.110550
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
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
Wrote /data/qhong7/qhong7/sluschi_auto/1f94d145-bb43-4c72-8dc3-a588e32c9e89/W8C4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1f94d145-bb43-4c72-8dc3-a588e32c9e89/W8C4/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 2 | 2 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2411.68 K
Uncertainty = 152.32 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2412.0105088048972 151.57271480317709
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 2 2 4
2800 0 4 4
current fit
1 2412.0105088048972 151.57271480317709
possibilities:
current fit
0 2412.0105088048972 151.57271480317709
possibilities:
=== 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 2600.0000000000000 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
2600, 2600, 4
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1000 ...
Using closest available scale or default: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 25547.507300
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = -35559.431720
Step reduced to 0.005
New scale = 1.0275000000000005
==============================
Iteration 3
Current scale = 1.0275000000000005
Pressure = -12382.757300
New scale = 1.0225000000000006
==============================
Iteration 4
Current scale = 1.0225000000000006
Pressure = 6162.284630
Step reduced to 0.0025
New scale = 1.0250000000000006
==============================
Iteration 5
Current scale = 1.0250000000000006
Pressure = 1513.423530
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = -5583.682010
Step reduced to 0.005
New scale = 1.0200000000000007
==============================
Iteration 2
Current scale = 1.0200000000000007
Pressure = 29258.653100
Step reduced to 0.0025
New scale = 1.0225000000000006
==============================
Iteration 3
Current scale = 1.0225000000000006
Pressure = 13658.126380
New scale = 1.0250000000000006
==============================
Iteration 4
Current scale = 1.0250000000000006
Pressure = -5159.677930
Step reduced to 0.00125
New scale = 1.0237500000000006
==============================
Iteration 5
Current scale = 1.0237500000000006
Pressure = 13074.324230
Step reduced to 0.000625
New scale = 1.0243750000000007
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1200 ...
Using scale from current temperature folder: 1.0243750000000007
==============================
Iteration 1
Current scale = 1.0243750000000007
Pressure = 2498.261860
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.0243750000000007
==============================
Iteration 1
Current scale = 1.0243750000000007
Pressure = 6817.452690
New scale = 1.0343750000000007
==============================
Iteration 2
Current scale = 1.0343750000000007
Pressure = -41628.196080
Step reduced to 0.005
New scale = 1.0293750000000008
==============================
Iteration 3
Current scale = 1.0293750000000008
Pressure = -16501.096710
New scale = 1.024375000000001
==============================
Iteration 4
Current scale = 1.024375000000001
Pressure = -1141.696085
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 8
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1400 ...
Using scale from current temperature folder: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = -2251.686740
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1500 ...
Using scale from current temperature folder: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 10004.378500
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = -43464.783660
Step reduced to 0.005
New scale = 1.0275000000000005
==============================
Iteration 3
Current scale = 1.0275000000000005
Pressure = -18852.660976
New scale = 1.0225000000000006
==============================
Iteration 4
Current scale = 1.0225000000000006
Pressure = 5796.104500
Step reduced to 0.0025
New scale = 1.0250000000000006
==============================
Iteration 5
Current scale = 1.0250000000000006
Pressure = -11875.251040
Step reduced to 0.00125
New scale = 1.0237500000000006
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1600 ...
Using scale from current temperature folder: 1.0237500000000006
==============================
Iteration 1
Current scale = 1.0237500000000006
Pressure = -6759.077743
Step reduced to 0.005
New scale = 1.0187500000000007
==============================
Iteration 2
Current scale = 1.0187500000000007
Pressure = 26365.752400
Step reduced to 0.0025
New scale = 1.0212500000000007
==============================
Iteration 3
Current scale = 1.0212500000000007
Pressure = 7653.127310
New scale = 1.0237500000000006
==============================
Iteration 4
Current scale = 1.0237500000000006
Pressure = -7714.511070
Step reduced to 0.00125
New scale = 1.0225000000000006
==============================
Iteration 5
Current scale = 1.0225000000000006
Pressure = 669.614263
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1700 ...
Using scale from current temperature folder: 1.0225000000000006
==============================
Iteration 1
Current scale = 1.0225000000000006
Pressure = 5480.576600
New scale = 1.0325000000000006
==============================
Iteration 2
Current scale = 1.0325000000000006
Pressure = -46422.605900
Step reduced to 0.005
New scale = 1.0275000000000007
==============================
Iteration 3
Current scale = 1.0275000000000007
Pressure = -35034.093781
New scale = 1.0225000000000009
==============================
Iteration 4
Current scale = 1.0225000000000009
Pressure = -1047.224459
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/1f94d145-bb43-4c72-8dc3-a588e32c9e89/W8C4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1f94d145-bb43-4c72-8dc3-a588e32c9e89/W8C4/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 15
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 | 5 | 3 | 8
2600 | 3 | 1 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2538.98 K
Uncertainty = 9065.78 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2538.9837265819997 9018.0563437584933
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 5 3 8
2600 3 1 4
2800 0 4 4
current fit
1 2538.9837265819997 9018.0563437584933
possibilities:
current fit
1 2538.9837265819997 9021.6391059341968
possibilities:
500.00000000000000 2 0 2
1 2538.9837265819997 8947.3091614771238
1000.0000000000000 2 0 2
1 2530.8580267946004 8782.4844859862860
1000.0000000000000 2 0 2
1 2530.8580267946004 8828.4387029088630
1500.0000000000000 2 0 2
1 2546.4960764775265 7258.8963804461473
1500.0000000000000 2 0 2
1 2546.4960764775265 7249.4209610033140
2000.0000000000000 8 0 8
1 2538.6481600433794 1103.6817416303049
2000.0000000000000 6 2 8
1 2470.7535397000001 9821.5453869513076
2400.0000000000000 10 6 16
1 2504.6225858655007 8928.2666002102214
2400.0000000000000 13 3 16
1 2581.0774052303686 5767.8743188000599
2600.0000000000000 6 2 8
1 2592.0125355719997 9011.4629963001134
2600.0000000000000 3 5 8
1 2494.9658794677198 144.50126099033056
2800.0000000000000 0 8 8
1 2515.5348185675934 107.65748237574418
750.00000000000000 4 0 4
1 2529.8674043434385 7041.7398957498581
1250.0000000000000 4 0 4
1 2543.7841646527040 6119.4598979042839
1750.0000000000000 4 0 4
1 2540.0526932443026 2074.4918601472100
2200.0000000000000 3 1 4
1 2527.7517839572079 7637.7740684485598
2500.0000000000000 2 2 4
1 2519.4054388948002 8958.5593680150414
2700.0000000000000 1 3 4
1 2532.1922403609196 1899.3013380652267
=== 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 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 2800.0000000000000 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
2600, 2600, 4
Adaptive temp step = 100
2600
2600, 2600, 4
Adaptive temp step = 100
2600
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 8
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1400 ...
Using scale from current temperature folder: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = 2035.414069
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1500 ...
Using scale from current temperature folder: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = -2522.256130
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1600 ...
Using scale from current temperature folder: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = -5326.160440
Step reduced to 0.005
New scale = 1.0225000000000006
==============================
Iteration 2
Current scale = 1.0225000000000006
Pressure = 32585.241200
Step reduced to 0.0025
New scale = 1.0250000000000006
==============================
Iteration 3
Current scale = 1.0250000000000006
Pressure = 6748.029990
New scale = 1.0275000000000005
==============================
Iteration 4
Current scale = 1.0275000000000005
Pressure = -5126.648675
Step reduced to 0.00125
New scale = 1.0262500000000006
==============================
Iteration 5
Current scale = 1.0262500000000006
Pressure = 7189.476670
Step reduced to 0.000625
New scale = 1.0268750000000006
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1700 ...
Using scale from current temperature folder: 1.0268750000000006
==============================
Iteration 1
Current scale = 1.0268750000000006
Pressure = 5974.629325
New scale = 1.0368750000000007
==============================
Iteration 2
Current scale = 1.0368750000000007
Pressure = -37127.777400
Step reduced to 0.005
New scale = 1.0318750000000008
==============================
Iteration 3
Current scale = 1.0318750000000008
Pressure = -24561.123637
New scale = 1.0268750000000009
==============================
Iteration 4
Current scale = 1.0268750000000009
Pressure = -6383.746230
New scale = 1.021875000000001
==============================
Iteration 5
Current scale = 1.021875000000001
Pressure = 30100.608700
Step reduced to 0.0025
New scale = 1.024375000000001
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/1f94d145-bb43-4c72-8dc3-a588e32c9e89/W8C4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1f94d145-bb43-4c72-8dc3-a588e32c9e89/W8C4/Dir_lammps/summary.out
Collected 27 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 11
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 | 3 | 8
2600 | 3 | 1 | 4
2800 | 1 | 7 | 8
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2550.34 K
Uncertainty = 1144.18 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2550.3412242560007 1150.9447996021129
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 5 3 8
2600 3 1 4
2800 1 7 8
=== 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 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: 1 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
2600, 2600, 4
Adaptive temp step = 100
2600
2600, 2600, 4
Adaptive temp step = 100
2600
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: 1.024375000000001
==============================
Iteration 1
Current scale = 1.024375000000001
Pressure = 40045.353200
New scale = 1.034375000000001
==============================
Iteration 2
Current scale = 1.034375000000001
Pressure = -23088.243340
Step reduced to 0.005
New scale = 1.029375000000001
==============================
Iteration 3
Current scale = 1.029375000000001
Pressure = 9952.470440
Step reduced to 0.0025
New scale = 1.031875000000001
==============================
Iteration 4
Current scale = 1.031875000000001
Pressure = -12662.596830
Step reduced to 0.00125
New scale = 1.030625000000001
==============================
Iteration 5
Current scale = 1.030625000000001
Pressure = 10921.949976
Step reduced to 0.000625
New scale = 1.031250000000001
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/1f94d145-bb43-4c72-8dc3-a588e32c9e89/W8C4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1f94d145-bb43-4c72-8dc3-a588e32c9e89/W8C4/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
2000 | 4 | 0 | 4
2400 | 5 | 3 | 8
2600 | 3 | 1 | 4
2800 | 1 | 7 | 8
3200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2590.81 K
Uncertainty = 210.86 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2591.7109637636704 210.93325286605995
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 5 3 8
2600 3 1 4
2800 1 7 8
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 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 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
2600, 2600, 4
Adaptive temp step = 100
2600
2600, 2600, 4
Adaptive temp step = 100
2600
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: 1.031250000000001
==============================
Iteration 1
Current scale = 1.031250000000001
Pressure = 9920.522590
New scale = 1.0412500000000011
==============================
Iteration 2
Current scale = 1.0412500000000011
Pressure = -50193.858460
Step reduced to 0.005
New scale = 1.0362500000000012
==============================
Iteration 3
Current scale = 1.0362500000000012
Pressure = -11131.492050
New scale = 1.0312500000000013
==============================
Iteration 4
Current scale = 1.0312500000000013
Pressure = 7991.726990
Step reduced to 0.0025
New scale = 1.0337500000000013
==============================
Iteration 5
Current scale = 1.0337500000000013
Pressure = -7883.672700
Step reduced to 0.00125
New scale = 1.0325000000000013
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0325000000000013
==============================
Iteration 1
Current scale = 1.0325000000000013
Pressure = 5728.382610
New scale = 1.0425000000000013
==============================
Iteration 2
Current scale = 1.0425000000000013
Pressure = -55595.454600
Step reduced to 0.005
New scale = 1.0375000000000014
==============================
Iteration 3
Current scale = 1.0375000000000014
Pressure = -22884.398360
New scale = 1.0325000000000015
==============================
Iteration 4
Current scale = 1.0325000000000015
Pressure = -3091.679460
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0325000000000015
==============================
Iteration 1
Current scale = 1.0325000000000015
Pressure = -12747.250337
Step reduced to 0.005
New scale = 1.0275000000000016
==============================
Iteration 2
Current scale = 1.0275000000000016
Pressure = 18688.380040
Step reduced to 0.0025
New scale = 1.0300000000000016
==============================
Iteration 3
Current scale = 1.0300000000000016
Pressure = 11401.782110
New scale = 1.0325000000000015
==============================
Iteration 4
Current scale = 1.0325000000000015
Pressure = -14169.603300
Step reduced to 0.00125
New scale = 1.0312500000000016
==============================
Iteration 5
Current scale = 1.0312500000000016
Pressure = -3300.142350
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Wrote /data/qhong7/qhong7/sluschi_auto/1f94d145-bb43-4c72-8dc3-a588e32c9e89/W8C4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1f94d145-bb43-4c72-8dc3-a588e32c9e89/W8C4/Dir_lammps/summary.out
Collected 31 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 15
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 | 3 | 8
2600 | 3 | 1 | 4
2800 | 1 | 7 | 8
3200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2541.17 K
Uncertainty = 109.35 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2541.2617070113788 108.88562912613038
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 5 3 8
2600 3 1 4
2800 1 7 8
3200 0 4 4
current fit
1 2541.2617070113788 108.88562912613038
possibilities:
current fit
1 2541.5677438222151 109.00899178048024
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 -11.602562 0.130412 1013.135032 12.871927 4435.654930 -0.00000059 down 1.890e-10 P2/c (13)
1500/1 -11.468612 0.193325 1501.881330 13.128938 -14422.961695 0.00000131 up 6.450e-08 P1 (1)
2000/1 -11.415290 0.258318 2006.794170 13.086144 27342.412500 -0.00001417 down 9.060e-08 P1 (1)
2000/2 -11.362128 0.257101 1997.345065 13.220939 18192.433470 -0.00002071 down 1.660e-07 P1 (1)
2000/3 -11.362321 0.257277 1998.710960 13.230308 16428.535105 -0.00000510 down 5.990e-09 P1 (1)
2000/4 -11.401060 0.259495 2015.938270 13.204073 4954.805772 -0.00001774 down 9.650e-08 P1 (1)
2400/1 -11.278696 0.312902 2430.841750 13.434296 -293.347770 -0.00001998 down 6.530e-07 P1 (1)
2400/2 -11.193830 0.309904 2407.556395 13.618370 -3719.782188 -0.00001339 down 8.410e-06 P1 (1)
2400/3 -11.180010 0.307032 2385.244720 13.578578 -58.958872 -0.00001024 down 3.540e-06 P1 (1)
2400/4 -11.330571 0.311433 2419.434885 13.278318 17218.787040 -0.00003256 down 7.360e-08 P1 (1)
2400/5 -11.228517 0.310938 2415.585805 13.479052 8413.392504 -0.00001487 down 3.340e-06 P1 (1)
2400/6 -11.230888 0.316149 2456.071375 13.504724 304.526163 -0.00001967 down 2.940e-06 P1 (1)
2400/7 -11.262562 0.317173 2464.021485 13.472242 3315.344859 -0.00002101 down 2.410e-06 P1 (1)
2400/8 -11.334640 0.310594 2412.910170 13.226549 28469.554750 -0.00002825 down 2.290e-09 P1 (1)
2600/1 -11.196427 0.333769 2592.954390 13.691580 -12516.953390 -0.00002683 down 1.680e-06 P1 (1)
2600/2 -11.227085 0.341431 2652.479075 13.612782 -9678.189750 -0.00002807 down 1.960e-06 P1 (1)
2600/3 -11.170294 0.343832 2671.127110 13.619873 2471.544224 -0.00001408 down 4.430e-06 P1 (1)
2600/4 -11.211431 0.342234 2658.712795 13.618685 -7861.758649 -0.00002277 down 2.560e-06 P1 (1)
2800/1 -11.130700 0.368258 2860.885130 13.755520 -8364.156886 -0.00001507 down 3.930e-06 P1 (1)
2800/2 -11.067824 0.361938 2811.793870 13.837987 3392.247485 -0.00000630 down 7.330e-06 P1 (1)
2800/3 -11.072528 0.367084 2851.768065 13.848761 -5366.381495 -0.00001137 down 4.920e-06 P1 (1)
2800/4 -11.068103 0.362013 2812.369910 13.822124 -3578.142949 -0.00000717 down 7.060e-06 P1 (1)
2800/5 -11.101599 0.354928 2757.334105 13.777193 882.440994 -0.00001062 down 7.540e-06 P1 (1)
2800/6 -11.131839 0.365965 2843.075750 13.788691 -9650.970795 -0.00001638 down 3.200e-06 P1 (1)
2800/7 -11.063937 0.357074 2773.999335 13.819237 6753.515913 -0.00000195 down 4.820e-06 P1 (1)
2800/8 -11.069088 0.356539 2769.846795 13.868888 -48.783828 -0.00000784 down 1.020e-06 P1 (1)
3200/1 -10.870351 0.411991 3200.640830 14.177343 6269.871399 0.00001050 up 1.030e-05 P1 (1)
3200/2 -10.792280 0.404517 3142.571470 14.303746 7272.306530 0.00001896 up 2.070e-05 P1 (1)
3200/3 -10.809711 0.412225 3202.457735 14.263348 -159.325113 0.00001670 up 2.240e-05 P1 (1)
3200/4 -10.851459 0.407920 3169.007840 14.192533 11523.227772 0.00001591 up 7.950e-06 P1 (1)
500/1 -11.670163 0.064857 503.857003 12.760936 459.677329 -0.00000003 down 3.800e-09 P2/c (13)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/1f94d145-bb43-4c72-8dc3-a588e32c9e89/W8C4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1f94d145-bb43-4c72-8dc3-a588e32c9e89/W8C4/Dir_lammps/summary.out
Collected 31 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 15
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 | 3 | 8
2600 | 3 | 1 | 4
2800 | 1 | 7 | 8
3200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2540.76 K
Uncertainty = 109.71 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/1f94d145-bb43-4c72-8dc3-a588e32c9e89/W8C4/Dir_lammps/cost_table.out
Collected 135 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 31
Total log files (incl. subruns) = 135
Total wall time = 25:42:51
Total seconds = 92571
Total GPU hours = 25.71
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2540.763644633128
STD_LMP = 109.70716803121809
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -11.30430417
PBE_energy_eV_per_atom = -11.31928825
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -11.20460472
PBE_energy_eV_per_atom = -11.21593146
DH_LMP_raw_PBE = 0.09969944 eV/atom
DH_LMP_PBE = 0.09969944 eV/atom
DH_PBE = 0.10335679 eV/atom
Cp_solid_PBE = 2.28976314e-04 eV/atom/K
Cp_liquid_PBE = 5.04141004e-04 eV/atom/K
Cp_avg_PBE = 3.43464470e-04 eV/atom/K
DeltaT_PBE = 0.00 K
DH_raw_PBE = 0.10335679 eV/atom
MT_PBE = 2633.96830396 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.