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)
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Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
-11.407832180000000 -1.6449827100000001 2.8055663500000003
0.99200171999999931 -9.8698962600000009 -5.6113776600000005
3.9679130799999989 -6.5799308400000003 8.4171277300000007
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.862 11.397 11.397 80.406 94.593 94.592
In UNIT-cell, number of atoms: 2 1 1 total: 4
Inverse Matrix is:
-7.9424735126748039E-002 -3.0541820250631754E-003 2.4437456819281771E-002
-2.0263637502508050E-002 -7.0922731258778210E-002 -4.0527275005016114E-002
2.1600849824768616E-002 -5.4002737328154769E-002 7.5603893536040009E-002
In SUPER-cell, number of atoms: 60 30 30 total: 120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/57c0ea3f-926d-4ea8-82c7-a32e052e35c8/Zr2CN/Dir_lammps
['Zr', 'C', 'N']
elements: ['Zr', 'C', 'N']
counts: [60, 30, 30]
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 = -5023.654186
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 23794.002700
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 9176.050620
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -5023.659628
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = 2010.817981
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9987499999999999
==============================
Iteration 1
Current scale = 0.9987499999999999
Pressure = 23922.570200
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -31711.876900
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -5846.553110
New scale = 0.9987499999999999
==============================
Iteration 4
Current scale = 0.9987499999999999
Pressure = 23922.229500
Step reduced to 0.0025
New scale = 1.00125
==============================
Iteration 5
Current scale = 1.00125
Pressure = 8322.569180
New scale = 1.00375
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.00375
==============================
Iteration 1
Current scale = 1.00375
Pressure = 22367.347800
New scale = 1.01375
==============================
Iteration 2
Current scale = 1.01375
Pressure = -30975.896700
Step reduced to 0.005
New scale = 1.00875
==============================
Iteration 3
Current scale = 1.00875
Pressure = -4550.701149
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.00875
==============================
Iteration 1
Current scale = 1.00875
Pressure = 62827.955800
New scale = 1.01875
==============================
Iteration 2
Current scale = 1.01875
Pressure = -16003.666070
Step reduced to 0.005
New scale = 1.0137500000000002
==============================
Iteration 3
Current scale = 1.0137500000000002
Pressure = 7477.643707
Step reduced to 0.0025
New scale = 1.01625
==============================
Iteration 4
Current scale = 1.01625
Pressure = 8536.463453
New scale = 1.01875
==============================
Iteration 5
Current scale = 1.01875
Pressure = -5188.674319
Step reduced to 0.00125
New scale = 1.0175
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/57c0ea3f-926d-4ea8-82c7-a32e052e35c8/Zr2CN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/57c0ea3f-926d-4ea8-82c7-a32e052e35c8/Zr2CN/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 = 6624.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6627.0280411744998
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 = 111646.971500
New scale = 1.0275
==============================
Iteration 2
Current scale = 1.0275
Pressure = 66156.992200
New scale = 1.0375
==============================
Iteration 3
Current scale = 1.0375
Pressure = 36012.682900
New scale = 1.0475
==============================
Iteration 4
Current scale = 1.0475
Pressure = 5426.011646
New scale = 1.0575
==============================
Iteration 5
Current scale = 1.0575
Pressure = -19723.949900
Step reduced to 0.005
New scale = 1.0525000000000002
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/57c0ea3f-926d-4ea8-82c7-a32e052e35c8/Zr2CN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/57c0ea3f-926d-4ea8-82c7-a32e052e35c8/Zr2CN/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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
2800 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2859.99 K
Uncertainty = 9745.69 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9711.5331602724964
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.0525000000000002
==============================
Iteration 1
Current scale = 1.0525000000000002
Pressure = 29433.074900
New scale = 1.0625000000000002
==============================
Iteration 2
Current scale = 1.0625000000000002
Pressure = 4768.443860
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/57c0ea3f-926d-4ea8-82c7-a32e052e35c8/Zr2CN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/57c0ea3f-926d-4ea8-82c7-a32e052e35c8/Zr2CN/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3687.32 K
Uncertainty = 12774.67 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12750.095738330489
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4400.0 K
4400, 4400, 1
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1000 ...
Using closest available scale or default: 1.0625000000000002
==============================
Iteration 1
Current scale = 1.0625000000000002
Pressure = 28262.367500
New scale = 1.0725000000000002
==============================
Iteration 2
Current scale = 1.0725000000000002
Pressure = 4811.439510
Converged!
Now running full trajectory...
Completed!
==============================
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 3598.7337566935666
STD_LMP = 113.47010458753356
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.38597375
PBE_energy_eV_per_atom = -9.47880558
N_solid_PBE = 6
SEM_lammps_solid_PBE = 1.81643700e-02 eV/atom
SEM_PBE_solid = 1.97819246e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.74416299
PBE_energy_eV_per_atom = -8.88129659
N_liquid_PBE = 6
SEM_lammps_liquid_PBE = 3.40917544e-02 eV/atom
SEM_PBE_liquid = 2.73715208e-02 eV/atom
DH_LMP_raw_PBE = 0.64181076 eV/atom
DH_LMP_PBE = 0.33782139 eV/atom
DH_PBE = 0.29351962 eV/atom
STD_DH_LMP_PBE = 3.86289019e-02 eV/atom
STD_DH_PBE = 3.37716552e-02 eV/atom
COV_DH_PBE_LMP = 1.28238058e-03 (eV/atom)^2
Cp_solid_PBE = 3.79986719e-04 eV/atom/K
Cp_liquid_PBE = 9.14054427e-04 eV/atom/K
Cp_avg_PBE = 5.69980078e-04 eV/atom/K
DeltaT_PBE = 533.33 K
DH_raw_PBE = 0.59750899 eV/atom
MT_PBE = 3126.79716535 K
STD_PBE = 118.73924603 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 3598.7337566935666
STD_LMP = 113.47010458753356
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -9.38597375
R2SCAN_energy_eV_per_atom = -17.13232791
N_solid_R2SCAN = 6
SEM_lammps_solid_R2SCAN = 1.81643700e-02 eV/atom
SEM_R2SCAN_solid = 1.75963048e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -8.74416299
R2SCAN_energy_eV_per_atom = -16.47846005
N_liquid_R2SCAN = 6
SEM_lammps_liquid_R2SCAN = 3.40917544e-02 eV/atom
SEM_R2SCAN_liquid = 3.36307710e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.64181076 eV/atom
DH_LMP_R2SCAN = 0.33782139 eV/atom
DH_R2SCAN = 0.34987849 eV/atom
STD_DH_LMP_R2SCAN = 3.86289019e-02 eV/atom
STD_DH_R2SCAN = 3.79560100e-02 eV/atom
COV_DH_R2SCAN_LMP = 1.45924541e-03 (eV/atom)^2
Cp_solid_R2SCAN = 3.79986719e-04 eV/atom/K
Cp_liquid_R2SCAN = 9.14054427e-04 eV/atom/K
Cp_avg_R2SCAN = 5.69980078e-04 eV/atom/K
DeltaT_R2SCAN = 533.33 K
DH_raw_R2SCAN = 0.65386787 eV/atom
MT_R2SCAN = 3727.17529859 K
STD_R2SCAN = 126.18681707 K
=== DFT corrections end ===
Wrote /data/qhong7/qhong7/sluschi_auto/57c0ea3f-926d-4ea8-82c7-a32e052e35c8/Zr2CN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/57c0ea3f-926d-4ea8-82c7-a32e052e35c8/Zr2CN/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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 | 1 | 0 | 1
3600 | 1 | 0 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3690.31 K
Uncertainty = 17699.65 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17725.419452308812
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4000.0000000000000 K
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.0725000000000002
==============================
Iteration 1
Current scale = 1.0725000000000002
Pressure = -5500.038350
Step reduced to 0.005
New scale = 1.0675000000000003
==============================
Iteration 2
Current scale = 1.0675000000000003
Pressure = 854.283570
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/57c0ea3f-926d-4ea8-82c7-a32e052e35c8/Zr2CN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/57c0ea3f-926d-4ea8-82c7-a32e052e35c8/Zr2CN/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 0 | 1 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3712.05 K
Uncertainty = 17760.64 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17745.246052782681
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 0 1 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0625000000000002
==============================
Iteration 1
Current scale = 1.0625000000000002
Pressure = 65.063803
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0625000000000002
==============================
Iteration 1
Current scale = 1.0625000000000002
Pressure = -2478.054048
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0625000000000002
==============================
Iteration 1
Current scale = 1.0625000000000002
Pressure = 2714.718870
Converged!
Now running full trajectory...
Completed!
==============================
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0675000000000003
==============================
Iteration 1
Current scale = 1.0675000000000003
Pressure = -2465.843812
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0675000000000003
==============================
Iteration 1
Current scale = 1.0675000000000003
Pressure = 5426.079940
New scale = 1.0775000000000003
==============================
Iteration 2
Current scale = 1.0775000000000003
Pressure = -12544.954790
Step reduced to 0.005
New scale = 1.0725000000000005
==============================
Iteration 3
Current scale = 1.0725000000000005
Pressure = -9443.740350
New scale = 1.0675000000000006
==============================
Iteration 4
Current scale = 1.0675000000000006
Pressure = 9236.710900
Step reduced to 0.0025
New scale = 1.0700000000000005
==============================
Iteration 5
Current scale = 1.0700000000000005
Pressure = 8873.265600
New scale = 1.0725000000000005
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0725000000000005
==============================
Iteration 1
Current scale = 1.0725000000000005
Pressure = -2414.406370
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/57c0ea3f-926d-4ea8-82c7-a32e052e35c8/Zr2CN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/57c0ea3f-926d-4ea8-82c7-a32e052e35c8/Zr2CN/Dir_lammps/sullected 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
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 2 | 2 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3459.91 K
Uncertainty = 428.00 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3461.3804795269652 431.73215736419422
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 2 2 4
4000 0 4 4
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0525000000000002
==============================
Iteration 1
Current scale = 1.0525000000000002
Pressure = 1135.055920
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
3200, 3200, 1
Adaptive temp step = 100
3200
Wrote /data/qhong7/qhong7/sluschi_auto/57c0ea3f-926d-4ea8-82c7-a32e052e35c8/Zr2CN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/57c0ea3f-926d-4ea8-82c7-a32e052e35c8/Zr2CN/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 7
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 | 1 | 0 | 1
3200 | 1 | 0 | 1
3600 | 2 | 2 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3533.80 K
Uncertainty = 258.18 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3532.8294766933241 259.78870991922048
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 2 2 4
4000 0 4 4
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0525000000000002
==============================
Iteration 1
Current scale = 1.0525000000000002
Pressure = 6533.334690
New scale = 1.0625000000000002
==============================
Iteration 2
Current scale = 1.0625000000000002
Pressure = -15527.344796
Step reduced to 0.005
New scale = 1.0575000000000003
==============================
Iteration 3
Current scale = 1.0575000000000003
Pressure = -14725.852780
New scale = 1.0525000000000004
==============================
Iteration 4
Current scale = 1.0525000000000004
Pressure = 4068.908643
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0525000000000004
==============================
Iteration 1
Current scale = 1.0525000000000004
Pressure = 4203.426908
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0525000000000004
==============================
Iteration 1
Current scale = 1.0525000000000004
Pressure = 13888.275300
New scale = 1.0625000000000004
==============================
Iteration 2
Current scale = 1.0625000000000004
Pressure = -17846.645250
Step reduced to 0.005
New scale = 1.0575000000000006
==============================
Iteration 3
Current scale = 1.0575000000000006
Pressure = -7231.462560
New scale = 1.0525000000000007
==============================
Iteration 4
Current scale = 1.0525000000000007
Pressure = 13235.548278
Step reduced to 0.0025
New scale = 1.0550000000000006
==============================
Iteration 5
Current scale = 1.0550000000000006
Pressure = 6510.385010
New scale = 1.0575000000000006
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
Wrote /data/qhong7/qhong7/sluschi_auto/57c0ea3f-926d-4ea8-82c7-a32e052e35c8/Zr2CN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/57c0ea3f-926d-4ea8-82c7-a32e052e35c8/Zr2CN/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 7
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 | 1 | 0 | 1
3200 | 4 | 0 | 4
3600 | 2 | 2 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3599.27 K
Uncertainty = 113.02 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3599.4903156314331 113.37873373117883
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 2 2 4
4000 0 4 4
4400 0 1 1
current fit
1 3599.4903156314331 113.37873373117883
possibilities:
current fit
0 3599.4903156314331 113.37873373117883
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 -9.829790 0.128196 995.918437 13.093304 -700.910968 0.00000007 up 9.790e-09 P1 (1)
1500/1 -9.760881 0.193520 1503.402455 13.277802 -2863.053434 0.00000031 up 3.310e-09 P1 (1)
2000/1 -9.645200 0.258655 2009.413410 13.520014 4377.732096 -0.00000067 down 8.120e-08 P1 (1)
2800/1 -9.542576 0.373157 2898.945210 13.727870 13799.812595 -0.00004127 down 3.170e-07 P1 (1)
3200/1 -9.463529 0.417026 3239.756205 13.974149 10317.293900 -0.00003472 down 3.580e-07 P1 (1)
3200/2 -9.411853 0.419997 3262.831520 14.243562 -9197.893590 -0.00003630 down 1.670e-07 P1 (1)
3200/3 -9.404767 0.423205 3287.758435 14.314377 -14920.988445 -0.00003966 down 1.020e-07 P1 (1)
3200/4 -9.400237 0.414368 3219.105320 14.165520 3463.121375 -0.00003786 down 3.320e-07 P1 (1)
3600/1 -9.245102 0.467508 3631.932830 14.821585 -20048.486734 -0.00003469 down 2.260e-07 P1 (1)
3600/2 -8.933656 0.466295 3622.510670 15.845057 -10165.624650 -0.00000057 down 9.080e-06 P1 (1)
3600/3 -9.006209 0.463096 3597.655645 15.605240 -7117.775468 -0.00000809 down 1.770e-05 P1 (1)
3600/4 -9.241357 0.466518 3624.242480 14.987252 -34877.845650 -0.00004077 down 3.590e-09 P1 (1)
4000/1 -8.639101 0.503214 3909.325155 16.289797 34508.627350 0.00004619 up 9.010e-05 P1 (1)
4000/2 -8.610325 0.506726 3936.602410 16.540667 22132.852950 0.00004440 up 5.180e-05 P1 (1)
4000/3 -8.671353 0.511047 3970.175010 16.376917 29677.257450 0.00002366 up 6.580e-05 P1 (1)
4000/4 -8.642697 0.506935 3938.230375 16.469752 29219.732700 0.00003610 up 7.790e-05 P1 (1)
4400/1 -8.488269 0.559688 4348.049650 17.440537 13305.537669 0.00001269 up 1.880e-04 P1 (1)
500/1 -9.895789 0.063561 493.783958 12.913529 527.900719 0.00000033 up 1.130e-09 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/57c0ea3f-926d-4ea8-82c7-a32e052e35c8/Zr2CN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/57c0ea3f-926d-4ea8-82c7-a32e052e35c8/Zr2CN/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 7
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 | 1 | 0 | 1
3200 | 4 | 0 | 4
3600 | 2 | 2 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3598.73 K
Uncertainty = 113.47 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/57c0ea3f-926d-4ea8-82c7-a32e052e35c8/Zr2CN/Dir_lammps/cost_table.out
Collected 68 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 18
Total log files (incl. subruns) = 68
Total wall time = 2:59:39
Total seconds = 10779
Total GPU hours = 2.99
====================================
Zr2 C1 N1 1.0 5.4559156599999996 -1.6449827100000001 0.0000612400000000 5.4559156599999996 1.6449827100000001 0.0000612400000000 4.9599148000000000 0.0000000000000000 2.8057500700000002 Zr C N 2 1 1 direct 0.2509327400000000 0.2509327400000000 0.2509327400000000 Zr 0.7490672600000000 0.7490672600000000 0.7490672600000000 Zr -0.0000000000000000 -0.0000000000000000 0.0000000000000000 C 0.5000000000000000 0.5000000000000000 0.5000000000000000 N
No output files have been received yet.