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:
6.6612054399999998 -5.7385298499999999 7.8760232399999985
1.8340784600000006 -8.5987530000000003 -7.8760232399999985
9.6786641600000003 5.7349131399999997 -2.5968082799999976
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.804 11.804 11.546 94.676 85.325 90.193
In UNIT-cell, number of atoms: 4 3 total: 7
Inverse Matrix is:
4.2237522378955811E-002 1.8939626404648361E-002 7.0661654751327269E-002
-4.4721183425502901E-002 -5.8525907977924556E-002 4.1869217775550069E-002
5.8660738555997995E-002 -5.8660747726270619E-002 -2.9256394503452285E-002
In SUPER-cell, number of atoms: 80 60 total: 140
POSCAR_STRCT atoms = 140
Accepted radius = 11 with 140 atoms
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/projects/bhin/hqj/sluschi_auto/572e4083-3f4e-4a11-8dd6-3a353e44f4d0/Al4C3/Dir_lammps
['Al', 'C']
elements: ['Al', 'C']
counts: [80, 60]
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 = 11662.732410
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -27945.122900
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -8661.093870
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 11662.731900
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 1341.102070
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 23232.741000
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -17709.844100
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = 3120.341820
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 28872.072900
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = -11904.983940
Step reduced to 0.005
New scale = 1.0125000000000004
==============================
Iteration 3
Current scale = 1.0125000000000004
Pressure = 8085.578890
Step reduced to 0.0025
New scale = 1.0150000000000003
==============================
Iteration 4
Current scale = 1.0150000000000003
Pressure = -2203.211223
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0150000000000003
==============================
Iteration 1
Current scale = 1.0150000000000003
Pressure = 47247.025000
New scale = 1.0250000000000004
==============================
Iteration 2
Current scale = 1.0250000000000004
Pressure = 27960.580880
New scale = 1.0350000000000004
==============================
Iteration 3
Current scale = 1.0350000000000004
Pressure = -5193.558740
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 4
Current scale = 1.0300000000000005
Pressure = -7456.271730
New scale = 1.0250000000000006
==============================
Iteration 5
Current scale = 1.0250000000000006
Pressure = 11092.307386
Step reduced to 0.0025
New scale = 1.0275000000000005
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/572e4083-3f4e-4a11-8dd6-3a353e44f4d0/Al4C3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/572e4083-3f4e-4a11-8dd6-3a353e44f4d0/Al4C3/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 = 6622.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6629.1104552084680
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: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = 100187.842700
New scale = 1.0375000000000005
==============================
Iteration 2
Current scale = 1.0375000000000005
Pressure = 70043.643620
New scale = 1.0475000000000005
==============================
Iteration 3
Current scale = 1.0475000000000005
Pressure = 52815.156300
New scale = 1.0575000000000006
==============================
Iteration 4
Current scale = 1.0575000000000006
Pressure = 35240.092400
New scale = 1.0675000000000006
==============================
Iteration 5
Current scale = 1.0675000000000006
Pressure = 21356.685000
New scale = 1.0775000000000006
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/572e4083-3f4e-4a11-8dd6-3a353e44f4d0/Al4C3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/572e4083-3f4e-4a11-8dd6-3a353e44f4d0/Al4C3/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 = 10797.16 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10794.173524388701
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: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = 62572.038500
New scale = 1.0375000000000005
==============================
Iteration 2
Current scale = 1.0375000000000005
Pressure = 44098.743183
New scale = 1.0475000000000005
==============================
Iteration 3
Current scale = 1.0475000000000005
Pressure = 22784.299800
New scale = 1.0575000000000006
==============================
Iteration 4
Current scale = 1.0575000000000006
Pressure = 19745.500200
New scale = 1.0675000000000006
==============================
Iteration 5
Current scale = 1.0675000000000006
Pressure = -6366.848013
Step reduced to 0.005
New scale = 1.0625000000000007
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/572e4083-3f4e-4a11-8dd6-3a353e44f4d0/Al4C3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/572e4083-3f4e-4a11-8dd6-3a353e44f4d0/Al4C3/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 0 | 1 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2049.89 K
Uncertainty = 10840.31 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10855.356958196679
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = 15362.710760
New scale = 1.0375000000000005
==============================
Iteration 2
Current scale = 1.0375000000000005
Pressure = 956.535770
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = -7560.102704
Step reduced to 0.005
New scale = 1.0325000000000006
==============================
Iteration 2
Current scale = 1.0325000000000006
Pressure = 11941.299340
Step reduced to 0.0025
New scale = 1.0350000000000006
==============================
Iteration 3
Current scale = 1.0350000000000006
Pressure = 12169.719700
New scale = 1.0375000000000005
==============================
Iteration 4
Current scale = 1.0375000000000005
Pressure = -7347.741677
Step reduced to 0.00125
New scale = 1.0362500000000006
==============================
Iteration 5
Current scale = 1.0362500000000006
Pressure = 11782.907490
Step reduced to 0.000625
New scale = 1.0368750000000007
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0368750000000007
==============================
Iteration 1
Current scale = 1.0368750000000007
Pressure = 5536.970261
New scale = 1.0468750000000007
==============================
Iteration 2
Current scale = 1.0468750000000007
Pressure = -27181.725900
Step reduced to 0.005
New scale = 1.0418750000000008
==============================
Iteration 3
Current scale = 1.0418750000000008
Pressure = 2444.830410
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0625000000000007
==============================
Iteration 1
Current scale = 1.0625000000000007
Pressure = 7314.327480
New scale = 1.0725000000000007
==============================
Iteration 2
Current scale = 1.0725000000000007
Pressure = -611.576060
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0725000000000007
==============================
Iteration 1
Current scale = 1.0725000000000007
Pressure = -2532.749265
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0725000000000007
==============================
Iteration 1
Current scale = 1.0725000000000007
Pressure = 8957.927640
New scale = 1.0825000000000007
==============================
Iteration 2
Current scale = 1.0825000000000007
Pressure = -6418.036237
Step reduced to 0.005
New scale = 1.0775000000000008
==============================
Iteration 3
Current scale = 1.0775000000000008
Pressure = -9891.129409
New scale = 1.072500000000001
==============================
Iteration 4
Current scale = 1.072500000000001
Pressure = 5178.729780
Step reduced to 0.0025
New scale = 1.0750000000000008
==============================
Iteration 5
Current scale = 1.0750000000000008
Pressure = 3799.431470
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/572e4083-3f4e-4a11-8dd6-3a353e44f4d0/Al4C3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/572e4083-3f4e-4a11-8dd6-3a353e44f4d0/Al4C3/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 | 3 | 1 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2105.35 K
Uncertainty = 323.93 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2102.8587560220822 320.39623908847142
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 3 1 4
2400 0 4 4
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
next job: 1 MD duplicate(s) at 2200.0000000000000 K
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.0418750000000008
==============================
Iteration 1
Current scale = 1.0418750000000008
Pressure = -67443.091500
Step reduced to 0.005
New scale = 1.0368750000000009
==============================
Iteration 2
Current scale = 1.0368750000000009
Pressure = -55635.047000
New scale = 1.031875000000001
==============================
Iteration 3
Current scale = 1.031875000000001
Pressure = -50647.686400
New scale = 1.026875000000001
==============================
Iteration 4
Current scale = 1.026875000000001
Pressure = -22699.179000
New scale = 1.0218750000000012
==============================
Iteration 5
Current scale = 1.0218750000000012
Pressure = -17246.029700
New scale = 1.0168750000000013
Now running full trajectory...
Completed!
==============================
2200, 2200, 1
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1000 ...
Using closest available scale or default: 1.0750000000000008
==============================
Iteration 1
Current scale = 1.0750000000000008
Pressure = -40041.077800
Step reduced to 0.005
New scale = 1.070000000000001
==============================
Iteration 2
Current scale = 1.070000000000001
Pressure = -51723.994000
New scale = 1.065000000000001
==============================
Iteration 3
Current scale = 1.065000000000001
Pressure = -51970.636400
New scale = 1.0600000000000012
==============================
Iteration 4
Current scale = 1.0600000000000012
Pressure = -24956.285070
New scale = 1.0550000000000013
==============================
Iteration 5
Current scale = 1.0550000000000013
Pressure = -39607.795500
New scale = 1.0500000000000014
Now running full trajectory...
Completed!
==============================
1750, 1750, 1
Adaptive temp step = 100
1750
Wrote /projects/bhin/hqj/sluschi_auto/572e4083-3f4e-4a11-8dd6-3a353e44f4d0/Al4C3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/572e4083-3f4e-4a11-8dd6-3a353e44f4d0/Al4C3/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
2000 | 3 | 1 | 4
2200 | 0 | 1 | 1
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2048.13 K
Uncertainty = 104.18 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2048.6686892309544 103.62598823837931
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 3 1 4
2200 0 1 1
2400 0 4 4
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 1 MD duplicate(s) at 1875.0000000000000 K
1875, 1875, 1
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1000 ...
Using closest available scale or default: 1.0418750000000008
==============================
Iteration 1
Current scale = 1.0418750000000008
Pressure = -35150.203400
Step reduced to 0.005
New scale = 1.0368750000000009
==============================
Iteration 2
Current scale = 1.0368750000000009
Pressure = -39781.656400
New scale = 1.031875000000001
==============================
Iteration 3
Current scale = 1.031875000000001
Pressure = -19712.777100
New scale = 1.026875000000001
==============================
Iteration 4
Current scale = 1.026875000000001
Pressure = -2155.227436
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1100 ...
Using scale from current temperature folder: 1.0500000000000014
==============================
Iteration 1
Current scale = 1.0500000000000014
Pressure = -21871.140480
Step reduced to 0.005
New scale = 1.0450000000000015
==============================
Iteration 2
Current scale = 1.0450000000000015
Pressure = -7485.829506
New scale = 1.0400000000000016
==============================
Iteration 3
Current scale = 1.0400000000000016
Pressure = 7563.849490
Step reduced to 0.0025
New scale = 1.0425000000000015
==============================
Iteration 4
Current scale = 1.0425000000000015
Pressure = 8135.597880
New scale = 1.0450000000000015
==============================
Iteration 5
Current scale = 1.0450000000000015
Pressure = -4216.636390
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.0450000000000015
==============================
Iteration 1
Current scale = 1.0450000000000015
Pressure = 18711.732400
New scale = 1.0550000000000015
==============================
Iteration 2
Current scale = 1.0550000000000015
Pressure = -11251.055925
Step reduced to 0.005
New scale = 1.0500000000000016
==============================
Iteration 3
Current scale = 1.0500000000000016
Pressure = -6374.159230
New scale = 1.0450000000000017
==============================
Iteration 4
Current scale = 1.0450000000000017
Pressure = 8576.358277
Step reduced to 0.0025
New scale = 1.0475000000000017
==============================
Iteration 5
Current scale = 1.0475000000000017
Pressure = 15229.131560
New scale = 1.0500000000000016
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.0500000000000016
==============================
Iteration 1
Current scale = 1.0500000000000016
Pressure = 1514.390405
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 1
Adaptive temp step = 100
1875
Wrote /projects/bhin/hqj/sluschi_auto/572e4083-3f4e-4a11-8dd6-3a353e44f4d0/Al4C3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/572e4083-3f4e-4a11-8dd6-3a353e44f4d0/Al4C3/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 1 | 0 | 1
2000 | 3 | 1 | 4
2200 | 0 | 4 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2032.13 K
Uncertainty = 51.94 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2032.1789640290046 52.157560575708644
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 1 0 1
2000 3 1 4
2200 0 4 4
2400 0 4 4
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.026875000000001
==============================
Iteration 1
Current scale = 1.026875000000001
Pressure = -5299.640042
Step reduced to 0.005
New scale = 1.0218750000000012
==============================
Iteration 2
Current scale = 1.0218750000000012
Pressure = 17284.952870
Step reduced to 0.0025
New scale = 1.0243750000000011
==============================
Iteration 3
Current scale = 1.0243750000000011
Pressure = 11051.156370
New scale = 1.026875000000001
==============================
Iteration 4
Current scale = 1.026875000000001
Pressure = -12529.227230
Step reduced to 0.00125
New scale = 1.0256250000000011
==============================
Iteration 5
Current scale = 1.0256250000000011
Pressure = 3229.698330
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0256250000000011
==============================
Iteration 1
Current scale = 1.0256250000000011
Pressure = 4785.572780
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0256250000000011
==============================
Iteration 1
Current scale = 1.0256250000000011
Pressure = 4482.576262
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
Wrote /projects/bhin/hqj/sluschi_auto/572e4083-3f4e-4a11-8dd6-3a353e44f4d0/Al4C3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/572e4083-3f4e-4a11-8dd6-3a353e44f4d0/Al4C3/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 4 | 0 | 4
2000 | 3 | 1 | 4
2200 | 0 | 4 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2037.63 K
Uncertainty = 44.32 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2037.4684790062963 43.854746262574217
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 3 1 4
2200 0 4 4
2400 0 4 4
2800 0 1 1
current fit
1 2037.4684790062963 43.854746262574217
possibilities:
current fit
0 2037.4684790062963 43.854746262574217
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 -6.048156 0.129946 1008.911933 11.977066 533.937645 -0.00000031 down 1.350e-08
1500/1 -5.971183 0.193045 1498.811260 12.166769 3185.140740 -0.00000035 down 3.430e-08
1750/1 -5.909148 0.225632 1751.820085 12.363216 -1466.670000 -0.00000013 down 9.730e-09
1875/1 -5.872296 0.240294 1865.660730 12.365645 9584.235800 -0.00000154 down 1.260e-07
1875/2 -5.830277 0.237194 1841.589090 12.508324 4610.058349 -0.00000099 down 2.410e-07
1875/3 -5.859331 0.239516 1859.618730 12.440892 5930.974040 -0.00000317 down 5.410e-08
1875/4 -5.863017 0.241965 1878.633805 12.444722 6487.310090 -0.00000188 down 5.110e-08
2000/1 -5.729843 0.257589 1999.935520 13.068888 -15626.220140 -0.00001031 down 4.240e-07
2000/2 -5.775108 0.257815 2001.690600 12.740282 -1611.549652 -0.00001328 down 1.570e-06
2000/3 -5.623106 0.257605 2000.065065 13.262452 -6960.198508 0.00000261 up 6.960e-06
2000/4 -5.790756 0.264199 2051.255115 12.542702 4036.967829 -0.00001794 down 1.310e-06
2200/1 -5.508463 0.278864 2165.120695 13.734724 -2395.287039 0.00000324 up 2.360e-05
2200/2 -5.575303 0.282649 2194.506550 13.237364 6834.672885 0.00000358 up 1.340e-05
2200/3 -5.429246 0.283169 2198.542490 14.004671 12458.065647 0.00000901 up 4.100e-05
2200/4 -5.389453 0.277917 2157.764560 14.166675 10911.071245 0.00001089 up 3.900e-05
2400/1 -5.273919 0.308196 2392.857675 15.349503 9625.497938 0.00000583 up 1.070e-04
2400/2 -5.274666 0.308230 2393.117175 15.396651 9694.110300 0.00000245 up 1.680e-04
2400/3 -5.264465 0.306173 2377.149670 15.553005 7255.930677 0.00000308 up 1.500e-04
2400/4 -5.251745 0.309053 2399.509720 15.444504 5940.409366 0.00000526 up 1.550e-04
2800/1 -5.172405 0.360822 2801.449335 15.931512 8195.410800 0.00000638 up 3.290e-04
500/1 -6.118309 0.064660 502.024183 11.790414 -618.169243 0.00000009 up 5.110e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/572e4083-3f4e-4a11-8dd6-3a353e44f4d0/Al4C3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/572e4083-3f4e-4a11-8dd6-3a353e44f4d0/Al4C3/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 4 | 0 | 4
2000 | 3 | 1 | 4
2200 | 0 | 4 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2037.72 K
Uncertainty = 44.06 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/572e4083-3f4e-4a11-8dd6-3a353e44f4d0/Al4C3/Dir_lammps/cost_table.out
Collected 98 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 21
Total log files (incl. subruns) = 98
Total wall time = 28:23:07
Total seconds = 102187
Total GPU hours = 28.39
====================================
Al4 C3 1.0 3.2630918800000002 -0.0036167100000000 7.8760232400000003 1.5640350999999999 2.8638398600000001 7.8760232400000003 -0.0061025500000000 -0.0036167100000000 8.5252253099999997 Al C 4 3 direct 0.8698780600000000 0.8698780600000000 0.8698780600000000 Al 0.1301219400000000 0.1301219400000000 0.1301219400000000 Al 0.7064868000000000 0.7064868000000000 0.7064868000000000 Al 0.2935132000000000 0.2935132000000000 0.2935132000000000 Al 0.7832752600000000 0.7832752600000000 0.7832752600000000 C 0.2167247400000000 0.2167247400000000 0.2167247400000000 C -0.0000000000000000 -0.0000000000000000 0.0000000000000000 C
No output files have been received yet.