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:
-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/5bb2ac6d-7f3e-43f0-9f75-c1fbaad305be/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 = -5023.651388
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 23794.013300
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 9176.046980
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -5023.659551
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = 2010.829407
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 = 23922.382200
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -31711.752600
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -5846.489940
New scale = 0.9987499999999999
==============================
Iteration 4
Current scale = 0.9987499999999999
Pressure = 23922.378200
Step reduced to 0.0025
New scale = 1.00125
==============================
Iteration 5
Current scale = 1.00125
Pressure = 8322.737270
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 = 23389.109200
New scale = 1.01375
==============================
Iteration 2
Current scale = 1.01375
Pressure = -29457.103700
Step reduced to 0.005
New scale = 1.00875
==============================
Iteration 3
Current scale = 1.00875
Pressure = -5682.866819
New scale = 1.0037500000000001
==============================
Iteration 4
Current scale = 1.0037500000000001
Pressure = 22248.660900
Step reduced to 0.0025
New scale = 1.00625
==============================
Iteration 5
Current scale = 1.00625
Pressure = 9338.939530
New scale = 1.00875
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 = 45875.574000
New scale = 1.01875
==============================
Iteration 2
Current scale = 1.01875
Pressure = 8039.270950
New scale = 1.02875
==============================
Iteration 3
Current scale = 1.02875
Pressure = -48913.234600
Step reduced to 0.005
New scale = 1.0237500000000002
==============================
Iteration 4
Current scale = 1.0237500000000002
Pressure = -13441.404408
New scale = 1.0187500000000003
==============================
Iteration 5
Current scale = 1.0187500000000003
Pressure = -3050.765610
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/5bb2ac6d-7f3e-43f0-9f75-c1fbaad305be/Zr2CN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/5bb2ac6d-7f3e-43f0-9f75-c1fbaad305be/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 = 6602.20 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6630.0195439360177
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: 1.0187500000000003
==============================
Iteration 1
Current scale = 1.0187500000000003
Pressure = 104740.636100
New scale = 1.0287500000000003
==============================
Iteration 2
Current scale = 1.0287500000000003
Pressure = 61675.623749
New scale = 1.0387500000000003
==============================
Iteration 3
Current scale = 1.0387500000000003
Pressure = 27043.529760
New scale = 1.0487500000000003
==============================
Iteration 4
Current scale = 1.0487500000000003
Pressure = 5428.285647
New scale = 1.0587500000000003
==============================
Iteration 5
Current scale = 1.0587500000000003
Pressure = -19319.716250
Step reduced to 0.005
New scale = 1.0537500000000004
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/5bb2ac6d-7f3e-43f0-9f75-c1fbaad305be/Zr2CN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/5bb2ac6d-7f3e-43f0-9f75-c1fbaad305be/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 = 9734.27 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9727.2538134089027
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: 1.0537500000000004
==============================
Iteration 1
Current scale = 1.0537500000000004
Pressure = 22119.525800
New scale = 1.0637500000000004
==============================
Iteration 2
Current scale = 1.0637500000000004
Pressure = -3057.346630
Converged!
Now running full trajectory...
Completed!
==============================
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 3679.3577153941233
STD_LMP = 113.30924252122864
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.37120363
PBE_energy_eV_per_atom = -9.46790582
N_solid_PBE = 7
SEM_lammps_solid_PBE = 2.48882577e-02 eV/atom
SEM_PBE_solid = 2.60588487e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.74480808
PBE_energy_eV_per_atom = -8.88256659
N_liquid_PBE = 5
SEM_lammps_liquid_PBE = 6.91006947e-02 eV/atom
SEM_PBE_liquid = 6.09796972e-02 eV/atom
DH_LMP_raw_PBE = 0.62639555 eV/atom
DH_LMP_PBE = 0.28814848 eV/atom
DH_PBE = 0.24709216 eV/atom
STD_DH_LMP_PBE = 7.34461120e-02 eV/atom
STD_DH_PBE = 6.63143052e-02 eV/atom
COV_DH_PBE_LMP = 4.85034583e-03 (eV/atom)^2
Cp_solid_PBE = 4.11064149e-04 eV/atom/K
Cp_liquid_PBE = 1.46919479e-03 eV/atom/K
Cp_avg_PBE = 6.16596224e-04 eV/atom/K
DeltaT_PBE = 548.57 K
DH_raw_PBE = 0.58533923 eV/atom
MT_PBE = 3155.11109316 K
STD_PBE = 129.98370357 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 3679.3577153941233
STD_LMP = 113.30924252122864
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -9.37120363
R2SCAN_energy_eV_per_atom = -17.12015423
N_solid_R2SCAN = 7
SEM_lammps_solid_R2SCAN = 2.48882577e-02 eV/atom
SEM_R2SCAN_solid = 2.52254206e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -8.74480808
R2SCAN_energy_eV_per_atom = -16.48098247
N_liquid_R2SCAN = 5
SEM_lammps_liquid_R2SCAN = 6.91006947e-02 eV/atom
SEM_R2SCAN_liquid = 7.18094717e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.62639555 eV/atom
DH_LMP_R2SCAN = 0.28814848 eV/atom
DH_R2SCAN = 0.30092469 eV/atom
STD_DH_LMP_R2SCAN = 7.34461120e-02 eV/atom
STD_DH_R2SCAN = 7.61112480e-02 eV/atom
COV_DH_R2SCAN_LMP = 5.57949546e-03 (eV/atom)^2
Cp_solid_R2SCAN = 4.11064149e-04 eV/atom/K
Cp_liquid_R2SCAN = 1.46919479e-03 eV/atom/K
Cp_avg_R2SCAN = 6.16596224e-04 eV/atom/K
DeltaT_R2SCAN = 548.57 K
DH_raw_R2SCAN = 0.63917176 eV/atom
MT_R2SCAN = 3842.49672049 K
STD_R2SCAN = 132.90126892 K
=== DFT corrections end ===
Wrote /data/qhong7/qhong7/sluschi_auto/5bb2ac6d-7f3e-43f0-9f75-c1fbaad305be/Zr2CN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/5bb2ac6d-7f3e-43f0-9f75-c1fbaad305be/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 = 12783.61 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12767.448570786790
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: 1.0637500000000004
==============================
Iteration 1
Current scale = 1.0637500000000004
Pressure = 25114.621844
New scale = 1.0737500000000004
==============================
Iteration 2
Current scale = 1.0737500000000004
Pressure = 7301.345990
New scale = 1.0837500000000004
==============================
Iteration 3
Current scale = 1.0837500000000004
Pressure = -12193.683730
Step reduced to 0.005
New scale = 1.0787500000000005
==============================
Iteration 4
Current scale = 1.0787500000000005
Pressure = -7944.037780
New scale = 1.0737500000000006
==============================
Iteration 5
Current scale = 1.0737500000000006
Pressure = 11147.820550
Step reduced to 0.0025
New scale = 1.0762500000000006
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluscng7/qhong7/sluschi_auto/5bb2ac6d-7f3e-43f0-9f75-c1fbaad305be/Zr2CN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/5bb2ac6d-7f3e-43f0-9f75-c1fbaad305be/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 = 17724.48 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17763.946348883499
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: 1.0762500000000006
==============================
Iteration 1
Current scale = 1.0762500000000006
Pressure = -7235.354570
Step reduced to 0.005
New scale = 1.0712500000000007
==============================
Iteration 2
Current scale = 1.0712500000000007
Pressure = -71.010930
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/5bb2ac6d-7f3e-43f0-9f75-c1fbaad305be/Zr2CN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/5bb2ac6d-7f3e-43f0-9f75-c1fbaad305be/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 = 17743.13 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17732.355387842428
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 K
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0637500000000004
==============================
Iteration 1
Current scale = 1.0637500000000004
Pressure = 3370.522220
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0637500000000004
==============================
Iteration 1
Current scale = 1.0637500000000004
Pressure = -4676.157050
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0637500000000004
==============================
Iteration 1
Current scale = 1.0637500000000004
Pressure = 1186.950590
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: 1.0712500000000007
==============================
Iteration 1
Current scale = 1.0712500000000007
Pressure = -3351.616184
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0712500000000007
==============================
Iteration 1
Current scale = 1.0712500000000007
Pressure = -14241.444220
Step reduced to 0.005
New scale = 1.0662500000000008
==============================
Iteration 2
Current scale = 1.0662500000000008
Pressure = 11731.314874
Step reduced to 0.0025
New scale = 1.0687500000000008
==============================
Iteration 3
Current scale = 1.0687500000000008
Pressure = -1891.595050
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0687500000000008
==============================
Iteration 1
Current scale = 1.0687500000000008
Pressure = 4919.037557
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/5bb2ac6d-7f3e-43f0-9f75-c1fbaad305be/Zr2CN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/5bb2ac6d-7f3e-43f0-9f75-c1fbaad305be/Zr2CN/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 8
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
2800 | 1 | 0 | 1
3600 | 3 | 1 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3656.03 K
Uncertainty = 296.00 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3655.3903594945359 295.86462484193470
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 3 1 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: 1.0537500000000004
==============================
Iteration 1
Current scale = 1.0537500000000004
Pressure = 11205.560060
New scale = 1.0637500000000004
==============================
Iteration 2
Current scale = 1.0637500000000004
Pressure = -4282.480360
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/5bb2ac6d-7f3e-43f0-9f75-c1fbaad305be/Zr2CN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/5bb2ac6d-7f3e-43f0-9f75-c1fbaad305be/Zr2CN/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 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 1 | 0 | 1
3600 | 3 | 1 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3669.41 K
Uncertainty = 183.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3668.8456461007900 181.65448253894587
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 3 1 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: 1.0637500000000004
==============================
Iteration 1
Current scale = 1.0637500000000004
Pressure = -14215.024495
Step reduced to 0.005
New scale = 1.0587500000000005
==============================
Iteration 2
Current scale = 1.0587500000000005
Pressure = -16353.372120
New scale = 1.0537500000000006
==============================
Iteration 3
Current scale = 1.0537500000000006
Pressure = -4875.206420
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0537500000000006
==============================
Iteration 1
Current scale = 1.0537500000000006
Pressure = -5050.373970
Step reduced to 0.005
New scale = 1.0487500000000007
==============================
Iteration 2
Current scale = 1.0487500000000007
Pressure = 17682.877350
Step reduced to 0.0025
New scale = 1.0512500000000007
==============================
Iteration 3
Current scale = 1.0512500000000007
Pressure = 12217.999330
New scale = 1.0537500000000006
==============================
Iteration 4
Current scale = 1.0537500000000006
Pressure = -1657.247957
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0537500000000006
==============================
Iteration 1
Current scale = 1.0537500000000006
Pressure = 8126.375790
New scale = 1.0637500000000006
==============================
Iteration 2
Current scale = 1.0637500000000006
Pressure = -20894.143880
Step reduced to 0.005
New scale = 1.0587500000000007
==============================
Iteration 3
Current scale = 1.0587500000000007
Pressure = 1384.726570
Converged!
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/5bb2ac6d-7f3e-43f0-9f75-c1fbaad305be/Zr2CN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/5bb2ac6d-7f3e-43f0-9f75-c1fbaad305be/Zr2CN/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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
2800 | 1 | 0 | 1
3200 | 4 | 0 | 4
3600 | 3 | 1 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3679.20 K
Uncertainty = 113.00 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3679.2827264025391 113.68677819516786
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 3 1 4
4000 0 4 4
4400 0 1 1
current fit
1 3679.2827264025391 113.68677819516786
possibilities:
current fit
0 3679.2827264025391 113.68677819516786
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 -9.829544 0.127966 994.132840 13.093199 -754.397609 0.00000012 up 4.200e-09 P1 (1)
1500/1 -9.759152 0.191647 1488.851495 13.281926 -1945.400067 0.00000172 up 1.820e-08 P1 (1)
2000/1 -9.644254 0.258333 2006.914085 13.501168 7728.893095 -0.00000151 down 4.470e-08 P1 (1)
2800/1 -9.527015 0.360282 2798.924395 13.606824 37729.666200 -0.00003189 down 8.660e-08 P1 (1)
3200/1 -9.422991 0.418186 3248.763700 14.068186 10400.148218 -0.00004090 down 2.400e-07 P1 (1)
3200/2 -9.385543 0.424017 3294.062780 14.424118 -23150.134225 -0.00004608 down 4.060e-07 P1 (1)
3200/3 -9.394541 0.414976 3223.825045 14.185582 4901.574215 -0.00002987 down 2.150e-07 P1 (1)
3200/4 -9.442807 0.417905 3246.584010 14.169054 -7387.783850 -0.00004992 down 1.920e-09 P1 (1)
3600/1 -9.303180 0.468791 3641.899340 14.743628 -30971.635560 -0.00004410 down 1.780e-07 P1 (1)
3600/2 -9.184646 0.471748 3664.870910 15.093459 -24390.471420 -0.00003298 down 4.260e-06 P1 (1)
3600/3 -9.146430 0.465584 3616.984465 15.274238 -34095.798100 -0.00003310 down 2.310e-07 P1 (1)
3600/4 -9.242356 0.470715 3656.849450 14.925618 -30719.364850 -0.00003868 down 5.480e-07 P1 (1)
4000/1 -8.668152 0.507697 3944.151630 16.493746 14522.965595 0.00002795 up 8.200e-05 P1 (1)
4000/2 -8.714933 0.503232 3909.462920 16.448041 11839.104450 0.00001785 up 4.110e-05 P1 (1)
4000/3 -8.610925 0.511349 3972.519560 16.588962 23187.945260 0.00004020 up 8.130e-05 P1 (1)
4000/4 -8.636818 0.507511 3942.704510 16.509835 21895.181695 0.00003613 up 8.840e-05 P1 (1)
4400/1 -8.490865 0.562563 4370.387700 17.369181 16394.325329 0.00001639 up 1.370e-04 P1 (1)
500/1 -9.895789 0.063561 493.785508 12.913529 527.860418 0.00000033 up 1.140e-09 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/5bb2ac6d-7f3e-43f0-9f75-c1fbaad305be/Zr2CN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/5bb2ac6d-7f3e-43f0-9f75-c1fbaad305be/Zr2CN/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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
2800 | 1 | 0 | 1
3200 | 4 | 0 | 4
3600 | 3 | 1 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3679.36 K
Uncertainty = 113.31 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/5bb2ac6d-7f3e-43f0-9f75-c1fbaad305be/Zr2CN/Dir_lammps/cost_table.out
Collected 72 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 18
Total log files (incl. subruns) = 72
Total wall time = 2:12:27
Total seconds = 7947
Total GPU hours = 2.21
====================================
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.