Melting Temperature Fit
Download MPFit Figure
=======================================================================================================
Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI)
Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020)
=======================================================================================================
Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -10.900557920000001
-11.013524030000001 2.2250666200000002 0.0000000000000000
1.5733571299999998 11.125333100000001 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.901 11.236 11.236 86.628 90.000 90.000
In UNIT-cell, number of atoms: 1 total: 1
Inverse Matrix is:
0.0000000000000000 -8.8275313034994279E-002 1.7655062606998860E-002
0.0000000000000000 1.2483994134664621E-002 8.7388150325735589E-002
-9.1738423605385505E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 96 total: 96
POSCAR_STRCT atoms = 96
Accepted radius = 11 with 96 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/9d38aab9-4460-4685-b180-151cf1f86b74/Ir/Dir_lammps
['Ir']
elements: ['Ir']
counts: [96]
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 = -34824.767600
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 2121.653284
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.995
==============================
Iteration 1
Current scale = 0.995
Pressure = 29739.669520
New scale = 1.005
==============================
Iteration 2
Current scale = 1.005
Pressure = -52198.026000
Step reduced to 0.005
New scale = 0.9999999999999999
==============================
Iteration 3
Current scale = 0.9999999999999999
Pressure = -12388.018510
New scale = 0.9949999999999999
==============================
Iteration 4
Current scale = 0.9949999999999999
Pressure = 29739.667250
Step reduced to 0.0025
New scale = 0.9974999999999998
==============================
Iteration 5
Current scale = 0.9974999999999998
Pressure = 8571.174077
New scale = 0.9999999999999998
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 0.9999999999999998
==============================
Iteration 1
Current scale = 0.9999999999999998
Pressure = 20685.216460
New scale = 1.0099999999999998
==============================
Iteration 2
Current scale = 1.0099999999999998
Pressure = -50686.692600
Step reduced to 0.005
New scale = 1.005
==============================
Iteration 3
Current scale = 1.005
Pressure = -16256.006840
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = 20685.025050
Step reduced to 0.0025
New scale = 1.0025
==============================
Iteration 5
Current scale = 1.0025
Pressure = 1413.438270
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0025
==============================
Iteration 1
Current scale = 1.0025
Pressure = 87508.035900
New scale = 1.0125
==============================
Iteration 2
Current scale = 1.0125
Pressure = 21680.912300
New scale = 1.0225
==============================
Iteration 3
Current scale = 1.0225
Pressure = -19390.186110
Step reduced to 0.005
New scale = 1.0175
==============================
Iteration 4
Current scale = 1.0175
Pressure = 8895.773625
Step reduced to 0.0025
New scale = 1.02
==============================
Iteration 5
Current scale = 1.02
Pressure = -3874.210210
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/9d38aab9-4460-4685-b180-151cf1f86b74/Ir/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9d38aab9-4460-4685-b180-151cf1f86b74/Ir/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 = 6621.28 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6626.6206342469168
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: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 56211.350300
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 980.495060
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/9d38aab9-4460-4685-b180-151cf1f86b74/Ir/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9d38aab9-4460-4685-b180-151cf1f86b74/Ir/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 = 10796.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10808.664320189173
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: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 33989.343100
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = -25087.566100
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 3
Current scale = 1.0250000000000001
Pressure = -500.959510
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/9d38aab9-4460-4685-b180-151cf1f86b74/Ir/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9d38aab9-4460-4685-b180-151cf1f86b74/Ir/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 = 10412.81 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10429.259541196941
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: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -5717.158450
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = 26592.049900
Step reduced to 0.0025
New scale = 1.0225000000000002
==============================
Iteration 3
Current scale = 1.0225000000000002
Pressure = 11591.808389
New scale = 1.0250000000000001
==============================
Iteration 4
Current scale = 1.0250000000000001
Pressure = -6172.394800
Step reduced to 0.00125
New scale = 1.0237500000000002
==============================
Iteration 5
Current scale = 1.0237500000000002
Pressure = 5062.207630
Step reduced to 0.000625
New scale = 1.0243750000000003
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0243750000000003
==============================
Iteration 1
Current scale = 1.0243750000000003
Pressure = 5241.403800
New scale = 1.0343750000000003
==============================
Iteration 2
Current scale = 1.0343750000000003
Pressure = -42392.161210
Step reduced to 0.005
New scale = 1.0293750000000004
==============================
Iteration 3
Current scale = 1.0293750000000004
Pressure = -19781.834890
New scale = 1.0243750000000005
==============================
Iteration 4
Current scale = 1.0243750000000005
Pressure = 5311.271400
Step reduced to 0.0025
New scale = 1.0268750000000004
==============================
Iteration 5
Current scale = 1.0268750000000004
Pressure = -8061.554620
Step reduced to 0.00125
New scale = 1.0256250000000005
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0256250000000005
==============================
Iteration 1
Current scale = 1.0256250000000005
Pressure = -2351.482070
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: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 6793.222799
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = -31885.587110
Step reduced to 0.005
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = -23892.433390
New scale = 1.0300000000000002
==============================
Iteration 4
Current scale = 1.0300000000000002
Pressure = 6874.839053
Step reduced to 0.0025
New scale = 1.0325000000000002
==============================
Iteration 5
Current scale = 1.0325000000000002
Pressure = -9393.820747
Step reduced to 0.00125
New scale = 1.0312500000000002
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0312500000000002
==============================
Iteration 1
Current scale = 1.0312500000000002
Pressure = -2705.676500
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0312500000000002
==============================
Iteration 1
Current scale = 1.0312500000000002
Pressure = -5379.135370
Step reduced to 0.005
New scale = 1.0262500000000003
==============================
Iteration 2
Current scale = 1.0262500000000003
Pressure = 18632.071220
Step reduced to 0.0025
New scale = 1.0287500000000003
==============================
Iteration 3
Current scale = 1.0287500000000003
Pressure = 4139.127079
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/9d38aab9-4460-4685-b180-151cf1f86b74/Ir/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9d38aab9-4460-4685-b180-151cf1f86b74/Ir/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 = 9496.20 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2402.5363368000003 9503.7956345899183
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: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -14869.684630
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = 13057.995500
Step reduced to 0.0025
New scale = 1.0175
==============================
Iteration 3
Current scale = 1.0175
Pressure = -1704.953048
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 = 11952.361710
New scale = 1.0275
==============================
Iteration 2
Current scale = 1.0275
Pressure = -47909.242000
Step reduced to 0.005
New scale = 1.0225000000000002
==============================
Iteration 3
Current scale = 1.0225000000000002
Pressure = -21084.111960
New scale = 1.0175000000000003
==============================
Iteration 4
Current scale = 1.0175000000000003
Pressure = 12022.203330
Step reduced to 0.0025
New scale = 1.0200000000000002
==============================
Iteration 5
Current scale = 1.0200000000000002
Pressure = -4430.835370
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = -4525.980741
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 /projects/bhin/hqj/sluschi_auto/9d38aab9-4460-4685-b180-151cf1f86b74/Ir/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9d38aab9-4460-4685-b180-151cf1f86b74/Ir/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 = 2411.29 K
Uncertainty = 151.92 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2411.1898164056652 152.39524074665562
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 2411.1898164056652 152.39524074665562
possibilities:
current fit
0 2411.1898164056652 152.39524074665562
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: 1.0256250000000005
==============================
Iteration 1
Current scale = 1.0256250000000005
Pressure = 878.282120
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.0256250000000005
==============================
Iteration 1
Current scale = 1.0256250000000005
Pressure = -289.511136
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1200 ...
Using scale from current temperature folder: 1.0256250000000005
==============================
Iteration 1
Current scale = 1.0256250000000005
Pressure = 10988.443970
New scale = 1.0356250000000005
==============================
Iteration 2
Current scale = 1.0356250000000005
Pressure = -38015.841650
Step reduced to 0.005
New scale = 1.0306250000000006
==============================
Iteration 3
Current scale = 1.0306250000000006
Pressure = -12023.215030
New scale = 1.0256250000000007
==============================
Iteration 4
Current scale = 1.0256250000000007
Pressure = 12744.237550
Step reduced to 0.0025
New scale = 1.0281250000000006
==============================
Iteration 5
Current scale = 1.0281250000000006
Pressure = -661.610290
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.0281250000000006
==============================
Iteration 1
Current scale = 1.0281250000000006
Pressure = -3754.948090
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: 1.0256250000000005
==============================
Iteration 1
Current scale = 1.0256250000000005
Pressure = 5096.135260
New scale = 1.0356250000000005
==============================
Iteration 2
Current scale = 1.0356250000000005
Pressure = -47041.459000
Step reduced to 0.005
New scale = 1.0306250000000006
==============================
Iteration 3
Current scale = 1.0306250000000006
Pressure = -22024.337520
New scale = 1.0256250000000007
==============================
Iteration 4
Current scale = 1.0256250000000007
Pressure = 3961.629071
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1500 ...
Using scale from current temperature folder: 1.0256250000000007
==============================
Iteration 1
Current scale = 1.0256250000000007
Pressure = -5612.933600
Step reduced to 0.005
New scale = 1.0206250000000008
==============================
Iteration 2
Current scale = 1.0206250000000008
Pressure = 22104.563400
Step reduced to 0.0025
New scale = 1.0231250000000007
==============================
Iteration 3
Current scale = 1.0231250000000007
Pressure = 5856.013790
New scale = 1.0256250000000007
==============================
Iteration 4
Current scale = 1.0256250000000007
Pressure = -7171.628340
Step reduced to 0.00125
New scale = 1.0243750000000007
==============================
Iteration 5
Current scale = 1.0243750000000007
Pressure = 36.707840
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1600 ...
Using scale from current temperature folder: 1.0243750000000007
==============================
Iteration 1
Current scale = 1.0243750000000007
Pressure = 5834.820070
New scale = 1.0343750000000007
==============================
Iteration 2
Current scale = 1.0343750000000007
Pressure = -36512.563800
Step reduced to 0.005
New scale = 1.0293750000000008
==============================
Iteration 3
Current scale = 1.0293750000000008
Pressure = -20638.979030
New scale = 1.024375000000001
==============================
Iteration 4
Current scale = 1.024375000000001
Pressure = 4482.414449
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1700 ...
Using scale from current temperature folder: 1.024375000000001
==============================
Iteration 1
Current scale = 1.024375000000001
Pressure = 4722.432170
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/9d38aab9-4460-4685-b180-151cf1f86b74/Ir/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9d38aab9-4460-4685-b180-151cf1f86b74/Ir/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 10
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 | 2 | 6 | 8
2600 | 1 | 3 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2279.62 K
Uncertainty = 128.46 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2280.1873655199884 127.70510156756617
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 2 6 8
2600 1 3 4
2800 0 4 4
current fit
1 2280.1873655199884 127.70510156756617
possibilities:
current fit
1 2279.4011290087201 127.89453010037184
possibilities:
500.00000000000000 2 0 2
1 2279.8201007376388 127.39294283230190
1000.0000000000000 2 0 2
1 2281.1306739596753 125.31805151012423
1000.0000000000000 2 0 2
1 2281.6259557053818 125.55704018580514
1500.0000000000000 2 0 2
1 2285.9766250591133 117.95089407153637
1500.0000000000000 2 0 2
1 2286.4500560475326 117.67274967062544
2000.0000000000000 8 0 8
1 2326.6931687212918 81.120421040958163
2000.0000000000000 5 3 8
1 2028.0152344358439 295.72420159522864
2400.0000000000000 4 12 16
1 2250.8374428940283 120.28091664275740
2400.0000000000000 10 6 16
1 2467.3254495369556 95.206977073947840
2600.0000000000000 2 6 8
1 2277.0809536691131 139.22476074479084
2600.0000000000000 1 7 8
1 2275.7925763460935 108.73650261696990
2800.0000000000000 0 8 8
1 2284.9180709419447 108.13230348454071
750.00000000000000 4 0 4
1 2281.6487076744579 125.89969649682547
1250.0000000000000 4 0 4
1 2287.2173311583397 115.15978121156618
1750.0000000000000 4 0 4
1 2304.7509324721473 95.694722376528787
2200.0000000000000 2 2 4
1 2242.1114694469011 123.24598353848963
2500.0000000000000 1 3 4
1 2277.1689933492653 127.60773094508311
2700.0000000000000 0 4 4
1 2282.4596968016149 108.13674322606337
=== 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 2000.0000000000000 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
2000, 2000, 8
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1400 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 3895.852770
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1500 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = -13769.940970
Step reduced to 0.005
New scale = 1.0150000000000003
==============================
Iteration 2
Current scale = 1.0150000000000003
Pressure = 20634.020400
Step reduced to 0.0025
New scale = 1.0175000000000003
==============================
Iteration 3
Current scale = 1.0175000000000003
Pressure = 3824.840028
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1600 ...
Using scale from current temperature folder: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 8568.179244
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = -45722.783100
Step reduced to 0.005
New scale = 1.0225000000000004
==============================
Iteration 3
Current scale = 1.0225000000000004
Pressure = -16709.657750
New scale = 1.0175000000000005
==============================
Iteration 4
Current scale = 1.0175000000000005
Pressure = 8951.673890
Step reduced to 0.0025
New scale = 1.0200000000000005
==============================
Iteration 5
Current scale = 1.0200000000000005
Pressure = -7215.185776
Step reduced to 0.00125
New scale = 1.0187500000000005
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1700 ...
Using scale from current temperature folder: 1.0187500000000005
==============================
Iteration 1
Current scale = 1.0187500000000005
Pressure = 11189.254770
New scale = 1.0287500000000005
==============================
Iteration 2
Current scale = 1.0287500000000005
Pressure = -43493.624630
Step reduced to 0.005
New scale = 1.0237500000000006
==============================
Iteration 3
Current scale = 1.0237500000000006
Pressure = -15325.773850
New scale = 1.0187500000000007
==============================
Iteration 4
Current scale = 1.0187500000000007
Pressure = 10520.064930
Step reduced to 0.0025
New scale = 1.0212500000000007
==============================
Iteration 5
Current scale = 1.0212500000000007
Pressure = 5518.581930
New scale = 1.0237500000000006
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/9d38aab9-4460-4685-b180-151cf1f86b74/Ir/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9d38aab9-4460-4685-b180-151cf1f86b74/Ir/Dir_lammps/summary.out
Collected 27 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 8 | 0 | 8
2400 | 2 | 6 | 8
2600 | 1 | 3 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2327.05 K
Uncertainty = 81.02 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2326.5004252988642 80.720651553889383
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 8 0 8
2400 2 6 8
2600 1 3 4
2800 0 4 4
current fit
1 2326.5004252988642 80.720651553889383
possibilities:
current fit
1 2326.5042043406702 81.164195776926221
possibilities:
MP accuracy achieved. Stopping code...
summary.out
======================================================================================================================================================
folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg
------ ---------------- ---------------- ----------- ------------------- ------------- ------------ ---------- ------------------ ---
1000/1 -8.726776 0.129160 1004.460607 14.795548 8340.664835 -0.00000007 down 4.530e-09
1500/1 -8.641882 0.187938 1461.562065 15.041633 -3424.366081 0.00000223 up 2.230e-08
2000/1 -8.582151 0.255925 1990.289330 15.063556 27671.773974 -0.00001476 down 5.280e-08
2000/2 -8.566692 0.256286 1993.097735 15.255307 -6414.677442 0.00000013 up 9.520e-09
2000/3 -8.582783 0.257724 2004.277600 15.106221 18720.894067 -0.00001385 down 1.280e-07
2000/4 -8.590295 0.259932 2021.448965 14.951952 47933.550000 -0.00002744 down 5.110e-08
2000/5 -8.589117 0.254569 1979.741905 14.952647 48724.662950 -0.00002262 down 9.290e-08
2000/6 -8.587413 0.256814 1997.200770 14.953730 48857.355850 -0.00002463 down 1.460e-08
2000/7 -8.567584 0.252311 1962.182310 15.226828 -137.323515 -0.00000439 down 6.590e-08
2000/8 -8.580054 0.255176 1984.461775 15.117339 17439.788646 -0.00001453 down 5.040e-08
2400/1 -8.520127 0.311677 2423.859620 15.149665 43520.943750 -0.00002478 down 7.380e-08
2400/2 -8.105046 0.312278 2428.535125 16.940593 -15006.754235 0.00001917 up 3.470e-05
2400/3 -8.169811 0.301460 2344.405030 16.454230 12191.500637 0.00001145 up 1.320e-05
2400/4 -8.355281 0.313666 2439.329590 15.975266 -26840.251195 -0.00002037 down 1.220e-06
2400/5 -8.206763 0.308212 2396.918540 16.337467 4728.288620 0.00000663 up 1.560e-05
2400/6 -8.166342 0.306712 2385.251665 16.590236 -7658.693800 0.00001429 up 2.130e-05
2400/7 -8.103138 0.304700 2369.600130 16.842490 -1660.799722 0.00002430 up 3.970e-05
2400/8 -8.103138 0.308977 2402.868480 16.896526 -2608.298580 0.00001714 up 4.210e-05
2600/1 -8.053028 0.324465 2523.310495 17.086128 -4842.467204 0.00002717 up 3.970e-05
2600/2 -8.411773 0.338358 2631.354605 15.729947 -14554.594682 -0.00003099 down 1.650e-07
2600/3 -8.036808 0.331036 2574.416980 17.276005 -24647.362064 0.00001360 up 4.400e-05
2600/4 -8.050001 0.332361 2584.718005 17.227995 -20335.823015 0.00001821 up 5.260e-05
2800/1 -8.000476 0.358633 2789.030070 17.460288 -22369.677745 0.00001748 up 6.580e-05
2800/2 -7.984038 0.359213 2793.543065 17.543021 -22664.777685 0.00001771 up 6.400e-05
2800/3 -7.991371 0.358934 2791.374545 17.509522 -19011.852288 0.00001356 up 4.740e-05
2800/4 -7.996696 0.358999 2791.878730 17.493057 -18657.885943 0.00001796 up 4.410e-05
500/1 -8.793889 0.064227 499.484539 14.682591 -1371.023776 0.00000032 up 3.350e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/9d38aab9-4460-4685-b180-151cf1f86b74/Ir/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9d38aab9-4460-4685-b180-151cf1f86b74/Ir/Dir_lammps/summary.out
Collected 27 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 8 | 0 | 8
2400 | 2 | 6 | 8
2600 | 1 | 3 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2326.59 K
Uncertainty = 81.11 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/9d38aab9-4460-4685-b180-151cf1f86b74/Ir/Dir_lammps/cost_table.out
Collected 114 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 27
Total log files (incl. subruns) = 114
Total wall time = 19:34:23
Total seconds = 70463
Total GPU hours = 19.57
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 2326.5853277717933
STD_LMP = 81.11236634136317
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.43728628
PBE_energy_eV_per_atom = -8.51038887
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.10384450
PBE_energy_eV_per_atom = -8.18256904
DH_LMP_raw_PBE = 0.33344178 eV/atom
DH_LMP_PBE = 0.33344178 eV/atom
DH_PBE = 0.32781983 eV/atom
Cp_solid_PBE = 1.78010098e-04 eV/atom/K
Cp_liquid_PBE = 3.52044054e-04 eV/atom/K
Cp_avg_PBE = 2.65027076e-04 eV/atom/K
DeltaT_PBE = 0.00 K
DH_raw_PBE = 0.32781983 eV/atom
MT_PBE = 2287.35823150 K
Ir1 1.0 2.3600407200000002 -0.0000000000000000 1.3625697400000001 0.7866795700000000 2.2250666200000002 1.3625697400000001 0.0000000000000000 -0.0000000000000000 2.7251394800000002 Ir 1 direct 0.0000000000000000 -0.0000000000000000 0.0000000000000000 Ir
No output files have been received yet.