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:
-5.6197795800000003 -7.9475697800000003 6.4891556799999996
-2.8098912900000004 7.9475698399999999 8.1114537499999990
-10.302931470000001 2.6491899399999999 -4.8668759100000001
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.699 11.699 11.699 85.588 87.796 87.796
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
-3.7745486858054116E-002 -1.3480554772724579E-002 -7.2794795584300076E-002
-6.1005902054486985E-002 5.9099420596896948E-002 1.7157910441388063E-002
4.6697911884288207E-002 6.0707284913309192E-002 -4.2028120250460911E-002
In SUPER-cell, number of atoms: 66 66 total: 132
POSCAR_STRCT atoms = 132
Accepted radius = 11 with 132 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/791b4903-bd9f-42cf-a911-ca7b583a9ae0/ZrN/Dir_lammps
['Zr', 'N']
elements: ['Zr', 'N']
counts: [66, 66]
solid atom IDs: 1:132
liquid atom IDs: 133:264
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 = -5981.140580
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 23721.894300
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 8840.813560
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -5981.146140
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = 1428.501552
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 = 25729.218100
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -35003.250200
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -5892.753490
New scale = 0.9987499999999999
==============================
Iteration 4
Current scale = 0.9987499999999999
Pressure = 25729.262100
Step reduced to 0.0025
New scale = 1.00125
==============================
Iteration 5
Current scale = 1.00125
Pressure = 9884.048130
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 = 23135.501400
New scale = 1.01375
==============================
Iteration 2
Current scale = 1.01375
Pressure = -33910.416700
Step reduced to 0.005
New scale = 1.00875
==============================
Iteration 3
Current scale = 1.00875
Pressure = -5340.628360
New scale = 1.0037500000000001
==============================
Iteration 4
Current scale = 1.0037500000000001
Pressure = 23144.968900
Step reduced to 0.0025
New scale = 1.00625
==============================
Iteration 5
Current scale = 1.00625
Pressure = 8458.265520
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 = 27430.594300
New scale = 1.01875
==============================
Iteration 2
Current scale = 1.01875
Pressure = -28361.186700
Step reduced to 0.005
New scale = 1.0137500000000002
==============================
Iteration 3
Current scale = 1.0137500000000002
Pressure = -4833.757110
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/791b4903-bd9f-42cf-a911-ca7b583a9ae0/ZrN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/791b4903-bd9f-42cf-a911-ca7b583a9ae0/ZrN/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 = 6604.43 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6624.6167176117806
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: 1.0137500000000002
==============================
Iteration 1
Current scale = 1.0137500000000002
Pressure = 159293.827000
New scale = 1.0237500000000002
==============================
Iteration 2
Current scale = 1.0237500000000002
Pressure = 100779.514000
New scale = 1.0337500000000002
==============================
Iteration 3
Current scale = 1.0337500000000002
Pressure = 62355.730600
New scale = 1.0437500000000002
==============================
Iteration 4
Current scale = 1.0437500000000002
Pressure = 22449.077900
New scale = 1.0537500000000002
==============================
Iteration 5
Current scale = 1.0537500000000002
Pressure = -4004.916640
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/791b4903-bd9f-42cf-a911-ca7b583a9ae0/ZrN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/791b4903-bd9f-42cf-a911-ca7b583a9ae0/ZrN/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 = 9724.68 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9736.0951213923217
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: 1.0537500000000002
==============================
Iteration 1
Current scale = 1.0537500000000002
Pressure = 46627.796900
New scale = 1.0637500000000002
==============================
Iteration 2
Current scale = 1.0637500000000002
Pressure = 1532.295331
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/791b4903-bd9f-42cf-a911-ca7b583a9ae0/ZrN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/791b4903-bd9f-42cf-a911-ca7b583a9ae0/ZrN/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 = 12772.88 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12783.143682581749
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: 1.0637500000000002
==============================
Iteration 1
Current scale = 1.0637500000000002
Pressure = 34377.400300
New scale = 1.0737500000000002
==============================
Iteration 2
Current scale = 1.0737500000000002
Pressure = 23025.352900
New scale = 1.0837500000000002
==============================
Iteration 3
Current scale = 1.0837500000000002
Pressure = 11700.322130
New scale = 1.0937500000000002
==============================
Iteration 4
Current scale = 1.0937500000000002
Pressure = -5001.408130
Step reduced to 0.005
New scale = 1.0887500000000003
==============================
Iteration 5
Current scale = 1.0887500000000003
Pressure = -3267.535970
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/791b4903-bd9f-42cf-a911-ca7b583a9ae0/ZrN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/791b4903-bd9f-42cf-a911-ca7b583a9ae0/ZrN/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 = 17735.70 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17709.672564629884
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: 1.0887500000000003
==============================
Iteration 1
Current scale = 1.0887500000000003
Pressure = -14720.840240
Step reduced to 0.005
New scale = 1.0837500000000004
==============================
Iteration 2
Current scale = 1.0837500000000004
Pressure = -891.867811
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/791b4903-bd9f-42cf-a911-ca7b583a9ae0/ZrN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/791b4903-bd9f-42cf-a911-ca7b583a9ae0/ZrN/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 = 17772.93 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17706.832127393041
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: 1.0637500000000002
==============================
Iteration 1
Current scale = 1.0637500000000002
Pressure = -581.628354
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0637500000000002
==============================
Iteration 1
Current scale = 1.0637500000000002
Pressure = 15106.703710
New scale = 1.0737500000000002
==============================
Iteration 2
Current scale = 1.0737500000000002
Pressure = -7824.475231
Step reduced to 0.005
New scale = 1.0687500000000003
==============================
Iteration 3
Current scale = 1.0687500000000003
Pressure = 2216.437911
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0687500000000003
==============================
Iteration 1
Current scale = 1.0687500000000003
Pressure = -6588.759730
Step reduced to 0.005
New scale = 1.0637500000000004
==============================
Iteration 2
Current scale = 1.0637500000000004
Pressure = 11606.224100
Step reduced to 0.0025
New scale = 1.0662500000000004
==============================
Iteration 3
Current scale = 1.0662500000000004
Pressure = 2527.650850
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: 1.0837500000000004
==============================
Iteration 1
Current scale = 1.0837500000000004
Pressure = -10575.403610
Step reduced to 0.005
New scale = 1.0787500000000005
==============================
Iteration 2
Current scale = 1.0787500000000005
Pressure = -5503.028200
New scale = 1.0737500000000006
==============================
Iteration 3
Current scale = 1.0737500000000006
Pressure = 4211.558400
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0737500000000006
==============================
Iteration 1
Current scale = 1.0737500000000006
Pressure = 13294.850360
New scale = 1.0837500000000007
==============================
Iteration 2
Current scale = 1.0837500000000007
Pressure = -9157.601000
Step reduced to 0.005
New scale = 1.0787500000000008
==============================
Iteration 3
Current scale = 1.0787500000000008
Pressure = -4392.759720
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0787500000000008
==============================
Iteration 1
Current scale = 1.0787500000000008
Pressure = -5702.852370
Step reduced to 0.005
New scale = 1.0737500000000009
==============================
Iteration 2
Current scale = 1.0737500000000009
Pressure = 8209.646120
Step reduced to 0.0025
New scale = 1.0762500000000008
==============================
Iteration 3
Current scale = 1.0762500000000008
Pressure = -2768.851800
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/791b4903-bd9f-42cf-a911-ca7b583a9ae0/ZrN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/791b4903-bd9f-42cf-a911-ca7b583a9ae0/ZrN/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 = 3658.38 K
Uncertainty = 297.41 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3655.4741567577175 298.65849861003534
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: 1.0537500000000002
==============================
Iteration 1
Current scale = 1.0537500000000002
Pressure = 20501.681620
New scale = 1.0637500000000002
==============================
Iteration 2
Current scale = 1.0637500000000002
Pressure = -16398.692860
Step reduced to 0.005
New scale = 1.0587500000000003
==============================
Iteration 3
Current scale = 1.0587500000000003
Pressure = 6280.638160
Step reduced to 0.0025
New scale = 1.0612500000000002
==============================
Iteration 4
Current scale = 1.0612500000000002
Pressure = -8767.635290
Step reduced to 0.00125
New scale = 1.0600000000000003
==============================
Iteration 5
Current scale = 1.0600000000000003
Pressure = -10524.194560
New scale = 1.0587500000000003
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/791b4903-bd9f-42cf-a911-ca7b583a9ae0/ZrN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/791b4903-bd9f-42cf-a911-ca7b583a9ae0/ZrN/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 = 3669.07 K
Uncertainty = 183.22 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3668.7215465658824 183.11969686487453
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: 1.0587500000000003
==============================
Iteration 1
Current scale = 1.0587500000000003
Pressure = 3445.508739
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0587500000000003
==============================
Iteration 1
Current scale = 1.0587500000000003
Pressure = 2595.085000
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0587500000000003
==============================
Iteration 1
Current scale = 1.0587500000000003
Pressure = 3059.371480
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/791b4903-bd9f-42cf-a911-ca7b583a9ae0/ZrN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/791b4903-bd9f-42cf-a911-ca7b583a9ae0/ZrN/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 = 3679.86 K
Uncertainty = 114.55 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3679.2310208601721 113.94475347409089
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 3679.2310208601721 113.94475347409089
possibilities:
current fit
0 3679.2310208601721 113.94475347409089
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 -9.990754 0.128210 995.650710 12.640723 -314.186196 0.00000045 up 1.300e-08 P1 (1)
1500/1 -9.921053 0.191069 1483.790855 12.840393 -2772.712662 0.00000120 up 1.050e-08 P1 (1)
2000/1 -9.850319 0.254843 1979.046115 13.001776 1466.288762 0.00000033 up 5.460e-08 P1 (1)
2800/1 -9.734071 0.369543 2869.778480 13.093773 40869.538750 -0.00002995 down 2.800e-07 P1 (1)
3200/1 -9.587995 0.418125 3247.052205 14.056809 -39721.083350 -0.00004161 down 3.360e-07 P1 (1)
3200/2 -9.671294 0.413898 3214.228555 13.379364 22051.043315 -0.00003665 down 3.940e-07 P1 (1)
3200/3 -9.665754 0.410971 3191.496165 13.381222 22441.527195 -0.00003604 down 2.180e-07 P1 (1)
3200/4 -9.578658 0.415125 3223.760200 13.994833 -27688.065350 -0.00003889 down 3.470e-08 P1 (1)
3600/1 -9.234069 0.459629 3569.362910 15.374968 -8333.593540 -0.00000127 down 1.190e-06 P1 (1)
3600/2 -9.469411 0.462273 3589.899655 14.273842 -18794.142307 -0.00002935 down 1.160e-07 P1 (1)
3600/3 -9.381672 0.467307 3628.993455 14.756297 -37775.318350 -0.00002924 down 3.330e-07 P1 (1)
3600/4 -9.312893 0.465961 3618.540255 15.101972 -26289.573440 -0.00001313 down 7.760e-06 P1 (1)
4000/1 -8.919529 0.514243 3993.484550 16.865466 19368.028435 0.00001437 up 6.600e-05 P1 (1)
4000/2 -8.921672 0.509533 3956.904940 16.729993 25151.909040 0.00002375 up 7.200e-05 P1 (1)
4000/3 -8.915741 0.513931 3991.057340 16.923779 23556.396250 0.00001620 up 1.030e-04 P1 (1)
4000/4 -8.911234 0.517536 4019.053765 17.015335 19799.058962 0.00001524 up 8.050e-05 P1 (1)
4400/1 -8.821991 0.571502 4438.142020 17.673880 4648.311741 0.00000765 up 9.880e-05 P1 (1)
500/1 -10.057066 0.064734 502.706088 12.468916 10.522865 0.00000006 up 8.020e-10 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/791b4903-bd9f-42cf-a911-ca7b583a9ae0/ZrN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/791b4903-bd9f-42cf-a911-ca7b583a9ae0/ZrN/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 = 3679.46 K
Uncertainty = 113.37 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/791b4903-bd9f-42cf-a911-ca7b583a9ae0/ZrN/Dir_lammps/cost_table.out
Collected 74 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 18
Total log files (incl. subruns) = 74
Total wall time = 29:23:13
Total seconds = 105793
Total GPU hours = 29.39
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 3679.4620507746827
STD_LMP = 113.37379144886928
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.53909481
PBE_energy_eV_per_atom = -9.63473625
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.98663000
PBE_energy_eV_per_atom = -9.12129408
DH_LMP_raw_PBE = 0.55246481 eV/atom
DH_LMP_PBE = 0.39765982 eV/atom
DH_PBE = 0.35863718 eV/atom
Cp_solid_PBE = 1.88131062e-04 eV/atom/K
Cp_liquid_PBE = 7.18358902e-04 eV/atom/K
Cp_avg_PBE = 2.82196594e-04 eV/atom/K
DeltaT_PBE = 548.57 K
DH_raw_PBE = 0.51344217 eV/atom
MT_PBE = 3318.39385499 K
Zr1 N1 1.0 2.8098903100000001 0.0000000000000000 1.6222919700000000 0.9366297700000000 2.6491899399999999 1.6222919700000000 0.0000000100000000 0.0000000100000000 3.2445808899999999 Zr N 1 1 direct 0.5000000000000000 0.5000000000000000 0.5000000000000000 Zr 0.0000000000000000 -0.0000000000000000 -0.0000000000000000 N
No output files have been received yet.