SLUSCHI Output
=======================================================================================================
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:
0.0000000000000000 0.0000000000000000 -9.4257320000000000
0.0000000000000000 9.4257320000000000 0.0000000000000000
9.4257320000000000 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
9.426 9.426 9.426 90.000 90.000 90.000
In UNIT-cell, number of atoms: 22 10 32 total: 64
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 0.10609255599459012
0.0000000000000000 0.10609255599459012 -0.0000000000000000
-0.10609255599459012 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 22 10 32 total: 64
POSCAR_STRCT atoms = 64
Accepted radius = 11 with 64 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/cc7d4676-a02a-400f-83d8-0df499ef6d45/N22C10Zr32/Dir_lammps
['N', 'C', 'Zr']
elements: ['N', 'C', 'Zr']
counts: [22, 10, 32]
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 = -12686.303130
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 16375.391100
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 1690.289019
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9974999999999999
==============================
Iteration 1
Current scale = 0.9974999999999999
Pressure = 22835.808600
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -33534.102200
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = -6909.370930
New scale = 0.9974999999999999
==============================
Iteration 4
Current scale = 0.9974999999999999
Pressure = 22835.805100
Step reduced to 0.0025
New scale = 0.9999999999999999
==============================
Iteration 5
Current scale = 0.9999999999999999
Pressure = 7620.112490
New scale = 1.0025
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0025
==============================
Iteration 1
Current scale = 1.0025
Pressure = 19910.686260
New scale = 1.0125
==============================
Iteration 2
Current scale = 1.0125
Pressure = -32847.634300
Step reduced to 0.005
New scale = 1.0075
==============================
Iteration 3
Current scale = 1.0075
Pressure = -7647.878930
New scale = 1.0025000000000002
==============================
Iteration 4
Current scale = 1.0025000000000002
Pressure = 19910.680390
Step reduced to 0.0025
New scale = 1.0050000000000001
==============================
Iteration 5
Current scale = 1.0050000000000001
Pressure = 5717.794400
New scale = 1.0075
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 18224.041900
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = -31863.932840
Step reduced to 0.005
New scale = 1.0125000000000002
==============================
Iteration 3
Current scale = 1.0125000000000002
Pressure = -7703.700980
New scale = 1.0075000000000003
==============================
Iteration 4
Current scale = 1.0075000000000003
Pressure = 18223.962700
Step reduced to 0.0025
New scale = 1.0100000000000002
==============================
Iteration 5
Current scale = 1.0100000000000002
Pressure = 5141.400580
New scale = 1.0125000000000002
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/cc7d4676-a02a-400f-83d8-0df499ef6d45/N22C10Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cc7d4676-a02a-400f-83d8-0df499ef6d45/N22C10Zr32/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 = 6620.02 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6622.8530873935606
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: 1.0125000000000002
==============================
Iteration 1
Current scale = 1.0125000000000002
Pressure = 23762.287600
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = -24825.959460
Step reduced to 0.005
New scale = 1.0175000000000003
==============================
Iteration 3
Current scale = 1.0175000000000003
Pressure = 611.905014
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/cc7d4676-a02a-400f-83d8-0df499ef6d45/N22C10Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cc7d4676-a02a-400f-83d8-0df499ef6d45/N22C10Zr32/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 = 9724.45 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9738.3843188530718
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: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 42738.330100
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = -1838.513900
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/cc7d4676-a02a-400f-83d8-0df499ef6d45/N22C10Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cc7d4676-a02a-400f-83d8-0df499ef6d45/N22C10Zr32/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 = 12772.22 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12760.303743490713
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: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 35621.597100
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = -3163.925320
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/cc7d4676-a02a-400f-83d8-0df499ef6d45/N22C10Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cc7d4676-a02a-400f-83d8-0df499ef6d45/N22C10Zr32/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 7
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
4400 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4570.87 K
Uncertainty = 15758.67 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4570.8739907999998 15749.091458287023
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 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 5200.0 K
5200, 5200, 1
Adaptive temp step = 100
5200
Start running job (temp, id) 5200 1000 ...
Using closest available scale or default: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = 35524.609900
New scale = 1.0475000000000003
==============================
Iteration 2
Current scale = 1.0475000000000003
Pressure = 16862.105900
New scale = 1.0575000000000003
==============================
Iteration 3
Current scale = 1.0575000000000003
Pressure = -2447.516556
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/cc7d4676-a02a-400f-83d8-0df499ef6d45/N22C10Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cc7d4676-a02a-400f-83d8-0df499ef6d45/N22C10Zr32/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 7
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 | 1 | 0 | 1
5200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4558.44 K
Uncertainty = 20823.37 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4558.4358247529999 20764.755123629820
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 1 0 1
5200 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4800.0000000000000 K
4800, 4800, 1
Adaptive temp step = 100
4800
Start running job (temp, id) 4800 1000 ...
Using closest available scale or default: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = 29565.065700
New scale = 1.0475000000000003
==============================
Iteration 2
Current scale = 1.0475000000000003
Pressure = 1833.870900
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/cc7d4676-a02a-400f-83d8-0df499ef6d45/N22C10Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cc7d4676-a02a-400f-83d8-0df499ef6d45/N22C10Zr32/Dir_lammps/summary.out
Collected 9 folders
Wrote phase_pred.csv
Label counts:
solid = 8
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 | 1 | 0 | 1
4800 | 1 | 0 | 1
5200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 5007.34 K
Uncertainty = 19558.35 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 5007.3375123999995 19589.905602603143
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 1 0 1
4800 1 0 1
5200 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4800.0000000000000 K
next job: 4 MD duplicate(s) at 5200.0000000000000 K
4800, 4800, 4
Adaptive temp step = 100
4800
Start running job (temp, id) 4800 1100 ...
Using scale from current temperature folder: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = 3871.247470
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4800 1200 ...
Using scale from current temperature folder: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = 32248.345500
New scale = 1.0575000000000003
==============================
Iteration 2
Current scale = 1.0575000000000003
Pressure = 934.349803
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4800 1300 ...
Using scale from current temperature folder: 1.0575000000000003
==============================
Iteration 1
Current scale = 1.0575000000000003
Pressure = 2359.059560
Converged!
Now running full trajectory...
Completed!
==============================
5200, 5200, 4
Adaptive temp step = 100
5200
Start running job (temp, id) 5200 1100 ...
Using scale from current temperature folder: 1.0575000000000003
==============================
Iteration 1
Current scale = 1.0575000000000003
Pressure = 35937.081900
New scale = 1.0675000000000003
==============================
Iteration 2
Current scale = 1.0675000000000003
Pressure = 5358.470550
New scale = 1.0775000000000003
==============================
Iteration 3
Current scale = 1.0775000000000003
Pressure = 4519.662600
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 5200 1200 ...
Using scale from current temperature folder: 1.0775000000000003
==============================
Iteration 1
Current scale = 1.0775000000000003
Pressure = 36948.351200
New scale = 1.0875000000000004
==============================
Iteration 2
Current scale = 1.0875000000000004
Pressure = -1472.635500
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 5200 1300 ...
Using scale from current temperature folder: 1.0875000000000004
==============================
Iteration 1
Current scale = 1.0875000000000004
Pressure = 17364.709600
New scale = 1.0975000000000004
==============================
Iteration 2
Current scale = 1.0975000000000004
Pressure = 7525.699350
New scale = 1.1075000000000004
==============================
Iteration 3
Current scale = 1.1075000000000004
Pressure = -12181.137600
Step reduced to 0.005
New scale = 1.1025000000000005
==============================
Iteration 4
Current scale = 1.1025000000000005
Pressure = -7326.801210
New scale = 1.0975000000000006
==============================
Iteration 5
Current scale = 1.0975000000000006
Pressure = 3578.650340
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/cc7d4676-a02a-400f-83d8-0df499ef6d45/N22C10Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cc7d4676-a02a-400f-83d8-0df499ef6d45/N22C10Zr32/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
3600 | 1 | 0 | 1
4400 | 1 | 0 | 1
4800 | 2 | 2 | 4
5200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4805.27 K
Uncertainty = 1665.51 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4805.2679318563041 1680.2281479752037
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 1 0 1
4800 2 2 4
5200 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4800.0000000000000 K
next job: 4 MD duplicate(s) at 4800.0000000000000 K
next job: 4 MD duplicate(s) at 5200.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4800.0000000000000 K
4400, 4400, 4
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1100 ...
Using scale from current temperature folder: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = -5845.429666
Step reduced to 0.005
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = 35534.321300
Step reduced to 0.0025
New scale = 1.0350000000000004
==============================
Iteration 3
Current scale = 1.0350000000000004
Pressure = 5851.361917
New scale = 1.0375000000000003
==============================
Iteration 4
Current scale = 1.0375000000000003
Pressure = 11919.818900
New scale = 1.0400000000000003
==============================
Iteration 5
Current scale = 1.0400000000000003
Pressure = -11943.518865
Step reduced to 0.00125
New scale = 1.0387500000000003
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1200 ...
Using scale from current temperature folder: 1.0387500000000003
==============================
Iteration 1
Current scale = 1.0387500000000003
Pressure = 2497.938790
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1300 ...
Using scale from current temperature folder: 1.0387500000000003
==============================
Iteration 1
Current scale = 1.0387500000000003
Pressure = 724.550690
Converged!
Now running full trajectory...
Completed!
==============================
4800, 4800, 4
Adaptive temp step = 100
4800
4800, 4800, 4
Adaptive temp step = 100
4800
5200, 5200, 4
Adaptive temp step = 100
5200
4400, 4400, 4
Adaptive temp step = 100
4400
4800, 4800, 4
Adaptive temp step = 100
4800
Wrote /data/qhong7/qhong7/sluschi_auto/cc7d4676-a02a-400f-83d8-0df499ef6d45/N22C10Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cc7d4676-a02a-400f-83d8-0df499ef6d45/N22C10Zr32/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
3600 | 1 | 0 | 1
4400 | 4 | 0 | 4
4800 | 2 | 2 | 4
5200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4805.61 K
Uncertainty = 140.68 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4807.3410651556896 142.60607297234961
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 4 0 4
4800 2 2 4
5200 0 4 4
current fit
1 4807.3410651556896 142.60607297234961
possibilities:
current fit
0 4807.3410651556896 142.60607297234961
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 -9.900923 0.127719 995.853988 12.899697 -1093.458036 0.00000047 up 2.780e-09 P1 (1)
1500/1 -9.832795 0.191468 1492.923825 13.077905 -2223.872686 0.00000026 up 3.330e-09 P1 (1)
2000/1 -9.764410 0.258017 2011.822605 13.239773 3284.706991 -0.00000129 down 3.770e-08 P1 (1)
2800/1 -9.638220 0.363133 2831.443210 13.604457 -3293.345225 0.00000250 up 7.300e-08 P1 (1)
3600/1 -9.496213 0.460999 3594.525940 13.994446 -981.524101 -0.00000031 down 9.440e-08 P1 (1)
4400/1 -9.208157 0.556116 4336.178690 15.023406 -21181.336095 0.00000502 up 1.400e-07 P1 (1)
4400/2 -9.283967 0.572274 4462.163160 14.589002 358.563049 0.00000709 up 1.030e-08 P1 (1)
4400/3 -9.225406 0.561682 4379.574125 14.742590 1431.762672 0.00001075 up 2.060e-07 P1 (1)
4400/4 -9.138692 0.547644 4270.121650 15.033969 12558.450650 0.00002091 up 1.970e-07 P1 (1)
4800/1 -8.891922 0.614238 4789.366940 15.620873 31209.079985 0.00004704 up 3.850e-07 P1 (1)
4800/2 -8.924109 0.597536 4659.136040 15.363754 39112.810350 0.00004614 up 1.210e-06 P1 (1)
4800/3 -8.587637 0.602749 4699.782635 16.379232 59999.608000 0.00006972 up 8.070e-05 P1 (1)
4800/4 -8.638729 0.614654 4792.609200 16.196659 65242.991650 0.00007634 up 8.940e-05 P1 (1)
500/1 -9.968464 0.064571 503.476068 12.722890 1008.480521 0.00000014 up 3.770e-09 P1 (1)
5200/1 -8.479859 0.654210 5101.043620 17.440800 35846.910763 0.00002088 up 1.190e-04 P1 (1)
5200/2 -8.465132 0.670314 5226.610835 17.987601 20580.492640 0.00001079 up 1.830e-04 P1 (1)
5200/3 -8.457988 0.671635 5236.906570 18.166868 18525.560902 0.00000880 up 1.510e-04 P1 (1)
5200/4 -8.415582 0.661803 5160.249060 18.375706 7398.985937 0.00001185 up 1.660e-04 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/cc7d4676-a02a-400f-83d8-0df499ef6d45/N22C10Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cc7d4676-a02a-400f-83d8-0df499ef6d45/N22C10Zr32/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
3600 | 1 | 0 | 1
4400 | 4 | 0 | 4
4800 | 2 | 2 | 4
5200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4807.16 K
Uncertainty = 142.28 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/cc7d4676-a02a-400f-83d8-0df499ef6d45/N22C10Zr32/Dir_lammps/cost_table.out
Collected 69 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 18
Total log files (incl. subruns) = 69
Total wall time = 6:49:29
Total seconds = 24569
Total GPU hours = 6.82
====================================
