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 = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 9.8846522599999993 -9.8846522599999993
0.0000000000000000 9.8846522599999993 9.8846522599999993
15.148546549999999 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
13.979 13.979 15.149 90.000 90.000 90.000
In UNIT-cell, number of atoms: 4 2 total: 6
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 6.6012933762282303E-002
5.0583468881686286E-002 5.0583468881686286E-002 -0.0000000000000000
-5.0583468881686286E-002 5.0583468881686286E-002 0.0000000000000000
In SUPER-cell, number of atoms: 160 80 total: 240
POSCAR_STRCT atoms = 240
Accepted radius = 14 with 240 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/8e784878-e014-45c2-a657-54220b4f1550/Ti4N2/Dir_lammps
['Ti', 'N']
elements: ['Ti', 'N']
counts: [160, 80]
solid atom IDs: 1:240
liquid atom IDs: 241:480
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 = 1016.449161
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 23156.830900
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -23335.114300
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -1952.342601
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 55198.420900
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = 14196.889958
New scale = 1.0250000000000001
==============================
Iteration 3
Current scale = 1.0250000000000001
Pressure = -23569.777990
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 4
Current scale = 1.0200000000000002
Pressure = -7674.930090
New scale = 1.0150000000000003
==============================
Iteration 5
Current scale = 1.0150000000000003
Pressure = 12719.600550
Step reduced to 0.0025
New scale = 1.0175000000000003
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 25482.854791
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = -2448.651110
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/8e784878-e014-45c2-a657-54220b4f1550/Ti4N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8e784878-e014-45c2-a657-54220b4f1550/Ti4N2/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 = 6611.20 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6618.2699775384335
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: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 30616.612900
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = 3374.411540
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8e784878-e014-45c2-a657-54220b4f1550/Ti4N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8e784878-e014-45c2-a657-54220b4f1550/Ti4N2/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 = 10824.39 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10821.552992782948
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: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 8417.135090
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = -14720.710910
Step reduced to 0.005
New scale = 1.0325000000000004
==============================
Iteration 3
Current scale = 1.0325000000000004
Pressure = -3341.977680
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8e784878-e014-45c2-a657-54220b4f1550/Ti4N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8e784878-e014-45c2-a657-54220b4f1550/Ti4N2/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 = 10466.40 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10439.468522729741
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: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = -6326.720266
Step reduced to 0.005
New scale = 1.0275000000000005
==============================
Iteration 2
Current scale = 1.0275000000000005
Pressure = 10959.236180
Step reduced to 0.0025
New scale = 1.0300000000000005
==============================
Iteration 3
Current scale = 1.0300000000000005
Pressure = 3862.485696
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 4435.228610
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2747.1504966776556
STD_LMP = 74.62448529610548
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.77360528
PBE_energy_eV_per_atom = -8.81733870
N_solid_PBE = 3
SEM_lammps_solid_PBE = 5.88048954e-03 eV/atom
SEM_PBE_solid = 5.45644043e-03 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.70762942
PBE_energy_eV_per_atom = -8.75422445
N_liquid_PBE = 5
SEM_lammps_liquid_PBE = 2.09583691e-02 eV/atom
SEM_PBE_liquid = 1.98324407e-02 eV/atom
DH_LMP_raw_PBE = 0.06597586 eV/atom
DH_LMP_PBE = 0.06597586 eV/atom
DH_PBE = 0.06311425 eV/atom
STD_DH_LMP_PBE = 2.17677144e-02 eV/atom
STD_DH_PBE = 2.05693569e-02 eV/atom
COV_DH_PBE_LMP = 4.47549801e-04 (eV/atom)^2
DH_raw_PBE = 0.06311425 eV/atom
MT_PBE = 2627.99661332 K
STD_PBE = 76.58553001 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 2747.1504966776556
STD_LMP = 74.62448529610548
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -8.77360528
R2SCAN_energy_eV_per_atom = -12.59257331
N_solid_R2SCAN = 3
SEM_lammps_solid_R2SCAN = 5.88048954e-03 eV/atom
SEM_R2SCAN_solid = 5.79070379e-03 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -8.70762942
R2SCAN_energy_eV_per_atom = -12.52444471
N_liquid_R2SCAN = 5
SEM_lammps_liquid_R2SCAN = 2.09583691e-02 eV/atom
SEM_R2SCAN_liquid = 2.09107444e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.06597586 eV/atom
DH_LMP_R2SCAN = 0.06597586 eV/atom
DH_R2SCAN = 0.06812860 eV/atom
STD_DH_LMP_R2SCAN = 2.17677144e-02 eV/atom
STD_DH_R2SCAN = 2.16977299e-02 eV/atom
COV_DH_R2SCAN_LMP = 4.72226435e-04 (eV/atom)^2
DH_raw_R2SCAN = 0.06812860 eV/atom
MT_R2SCAN = 2836.78769830 K
STD_R2SCAN = 85.39808428 K
=== DFT corrections end ===
Pressure = 10055.792230
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = -20507.515070
Step reduced to 0.005
New scale = 1.0350000000000006
==============================
Iteration 3
Current scale = 1.0350000000000006
Pressure = -11028.512000
New scale = 1.0300000000000007
==============================
Iteration 4
Current scale = 1.0300000000000007
Pressure = 7930.858750
Step reduced to 0.0025
New scale = 1.0325000000000006
==============================
Iteration 5
Current scale = 1.0325000000000006
Pressure = -1480.436939
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: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = 3737.276930
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = 5131.777685
New scale = 1.0475000000000003
==============================
Iteration 2
Current scale = 1.0475000000000003
Pressure = -20678.599790
Step reduced to 0.005
New scale = 1.0425000000000004
==============================
Iteration 3
Current scale = 1.0425000000000004
Pressure = -13874.631490
New scale = 1.0375000000000005
==============================
Iteration 4
Current scale = 1.0375000000000005
Pressure = -771.555487
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = 1488.558850
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8e784878-e014-45c2-a657-54220b4f1550/Ti4N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8e784878-e014-45c2-a657-54220b4f1550/Ti4N2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 10
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 | 4 | 0 | 4
2800 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2813.85 K
Uncertainty = 8804.41 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2813.8450560544002 8800.9273390057333
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 2 2 4
=== 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
next job: 1 MD duplicate(s) at 3200.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = 12743.531580
New scale = 1.0475000000000005
==============================
Iteration 2
Current scale = 1.0475000000000005
Pressure = -12115.255150
Step reduced to 0.005
New scale = 1.0425000000000006
==============================
Iteration 3
Current scale = 1.0425000000000006
Pressure = 5896.410542
Step reduced to 0.0025
New scale = 1.0450000000000006
==============================
Iteration 4
Current scale = 1.0450000000000006
Pressure = -3649.476361
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8e784878-e014-45c2-a657-54220b4f1550/Ti4N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8e784878-e014-45c2-a657-54220b4f1550/Ti4N2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 3
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 | 4 | 0 | 4
2800 | 2 | 2 | 4
3200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2786.58 K
Uncertainty = 11026.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2786.5808786635998 11024.297730748240
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 2 2 4
3200 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
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
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = -1724.514443
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = -2301.239598
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = -7231.962600
Step reduced to 0.005
New scale = 1.0400000000000007
==============================
Iteration 2
Current scale = 1.0400000000000007
Pressure = 4116.735925
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/8e784878-e014-45c2-a657-54220b4f1550/Ti4N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8e784878-e014-45c2-a657-54220b4f1550/Ti4N2/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 10
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 | 4 | 0 | 4
2800 | 2 | 2 | 4
3200 | 0 | 4 | 4
---------------------------------------------
============================
Melting Point Fit (MPFit)
====================================
Tm = 2808.73 K
Uncertainty = 140.04 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2809.2895494330014 139.49211794511774
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 2 2 4
3200 0 4 4
current fit
1 2809.2895494330014 139.49211794511774
possibilities:
current fit
0 2809.2895494330014 139.49211794511774
possibilities:
=== 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
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 8 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3000, 3000, 4
Adaptive temp step = 100
3000
Start running job (temp, id) 3000 1000 ...
Using closest available scale or default: 1.0400000000000007
==============================
Iteration 1
Current scale = 1.0400000000000007
Pressure = -1656.517150
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1100 ...
Using scale from current temperature folder: 1.0400000000000007
==============================
Iteration 1
Current scale = 1.0400000000000007
Pressure = -1379.804930
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1200 ...
Using scale from current temperature folder: 1.0400000000000007
==============================
Iteration 1
Current scale = 1.0400000000000007
Pressure = -867.721290
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1300 ...
Using scale from current temperature folder: 1.0400000000000007
==============================
Iteration 1
Current scale = 1.0400000000000007
Pressure = 21.083750
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 8
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1400 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = -642.794405
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1500 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = 4022.982328
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1600 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = -1743.807240
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1700 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = 111.345780
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8e784878-e014-45c2-a657-54220b4f1550/Ti4N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8e784878-e014-45c2-a657-54220b4f1550/Ti4N2/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 13
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 | 4 | 0 | 4
2800 | 3 | 5 | 8
3000 | 0 | 4 | 4
3200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2747.07 K
Uncertainty = 75.03 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2747.1941780454845 74.502749633800249
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 3 5 8
3000 0 4 4
3200 0 4 4
current fit
1 2747.1941780454845 74.502749633800249
possibilities:
current fit
0 2747.1941780454845 74.502749633800249
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 -9.190094 0.129601 1004.729872 12.798535 -1965.465545 -0.00000019 down 8.120e-09 P1 (1)
1500/1 -9.043397 0.193540 1500.419125 12.961296 10509.248025 -0.00000391 down 5.770e-08 P1 (1)
2000/1 -8.983782 0.258992 2007.831160 13.086966 16700.614165 -0.00001536 down 2.990e-07 P1 (1)
2400/1 -8.906431 0.312685 2424.087225 13.388136 2746.462730 -0.00001874 down 7.440e-07 P1 (1)
2400/2 -8.898150 0.314913 2441.362380 13.516210 -6300.997705 -0.00002488 down 1.190e-06 P1 (1)
2400/3 -8.927361 0.308679 2393.029615 13.287559 10385.156890 -0.00001454 down 4.020e-08 P1 (1)
2400/4 -8.900946 0.316192 2451.276495 13.520464 -9488.293255 -0.00002705 down 3.950e-07 P1 (1)
2800/1 -8.675631 0.364904 2828.911505 13.977893 1327.980896 -0.00000249 down 1.480e-05 P1 (1)
2800/2 -8.781028 0.366437 2840.802120 13.774270 -3814.605326 -0.00001714 down 4.070e-08 P1 (1)
2800/3 -8.736090 0.369958 2868.097745 13.916205 -5505.748855 -0.00001372 down 4.050e-06 P1 (1)
2800/4 -8.752503 0.364575 2826.361445 13.882214 -8959.250291 -0.00001599 down 3.460e-07 P1 (1)
2800/5 -8.653296 0.358123 2776.344685 14.060449 -5075.096978 -0.00000272 down 8.540e-06 P1 (1)
2800/6 -8.748681 0.369761 2866.569330 13.978168 -15449.729053 -0.00002015 down 1.610e-06 P1 (1)
2800/7 -8.711082 0.366063 2837.901605 13.954323 -6273.748385 -0.00001033 down 3.550e-06 P1 (1)
2800/8 -8.668078 0.360945 2798.217875 14.053883 -4899.411887 -0.00000340 down 1.020e-05 P1 (1)
3000/1 -8.562719 0.382360 2964.240455 14.301652 185.380539 0.00000533 up 2.000e-05 P1 (1)
3000/2 -8.568648 0.380926 2953.123255 14.269134 1378.825754 0.00000592 up 2.030e-05 P1 (1)
3000/3 -8.507568 0.384749 2982.764825 14.363571 5144.805387 0.00001231 up 3.080e-05 P1 (1)
3000/4 -8.504240 0.382700 2966.874245 14.405302 5604.375271 0.00001009 up 3.220e-05 P1 (1)
3200/1 -8.395228 0.416206 3226.628375 14.713534 9738.509818 0.00001431 up 6.020e-05 P1 (1)
3200/2 -8.383503 0.410486 3182.289340 14.751815 9329.253273 0.00001883 up 7.960e-05 P1 (1)
3200/3 -8.386415 0.414018 3209.669670 14.745588 11547.731910 0.00002008 up 6.850e-05 P1 (1)
3200/4 -8.383542 0.412731 3199.691060 14.731515 10804.027710 0.00002585 up 5.960e-05 P1 (1)
500/1 -9.277868 0.065143 505.022833 12.598595 270.721337 -0.00000002 down 1.350e-09 P4_2/mnm (136)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/8e784878-e014-45c2-a657-54220b4f1550/Ti4N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8e784878-e014-45c2-a657-54220b4f1550/Ti4N2/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 13
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 | 4 | 0 | 4
2800 | 3 | 5 | 8
3000 | 0 | 4 | 4
3200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2747.15 K
Uncertainty = 74.62 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8e784878-e014-45c2-a657-54220b4f1550/Ti4N2/Dir_lammps/cost_table.out
Collected 71 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 24
Total log files (incl. subruns) = 71
Total wall time = 4:04:04
Total seconds = 14644
Total GPU hours = 4.07
====================================
Ti4 N2 1.0 3.0297093099999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.9423261299999997 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.9423261299999997 Ti N 4 2 direct 0.5000000000000000 0.7970126300000000 0.2029873700000000 Ti 0.0000000000000000 0.7029873700000000 0.7029873700000000 Ti 0.5000000000000000 0.2029873700000000 0.7970126300000000 Ti -0.0000000000000000 0.2970126300000000 0.2970126300000000 Ti 0.5000000000000000 0.5000000000000000 0.5000000000000000 N -0.0000000000000000 -0.0000000000000000 -0.0000000000000000 N
No output files have been received yet.