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:
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: 16 16 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: 16 16 32 total: 64
POSCAR_STRCT atoms = 64
Accepted radius = 11 with 64 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/48a93745-57ca-4909-978c-853d5b1136ab/C16B16Zr32/Dir_lammps
['C', 'B', 'Zr']
elements: ['C', 'B', 'Zr']
counts: [16, 16, 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 = 4255.708040
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 34642.496700
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -13244.960560
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 9527.493690
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 4
Current scale = 1.0075
Pressure = -2760.079671
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 14256.651730
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = -28696.774600
Step reduced to 0.005
New scale = 1.0125000000000002
==============================
Iteration 3
Current scale = 1.0125000000000002
Pressure = -9694.208550
New scale = 1.0075000000000003
==============================
Iteration 4
Current scale = 1.0075000000000003
Pressure = 16800.215589
Step reduced to 0.0025
New scale = 1.0100000000000002
==============================
Iteration 5
Current scale = 1.0100000000000002
Pressure = 4369.377195
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 32012.001730
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = -11999.510480
Step reduced to 0.005
New scale = 1.0150000000000003
==============================
Iteration 3
Current scale = 1.0150000000000003
Pressure = 11466.521303
Step reduced to 0.0025
New scale = 1.0175000000000003
==============================
Iteration 4
Current scale = 1.0175000000000003
Pressure = 1484.937860
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/48a93745-57ca-4909-978c-853d5b1136ab/C16B16Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/48a93745-57ca-4909-978c-853d5b1136ab/C16B16Zr32/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 = 6613.52 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6626.2355808937773
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: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 43971.585570
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = 7277.165020
New scale = 1.0375000000000003
==============================
Iteration 3
Current scale = 1.0375000000000003
Pressure = -21585.468151
Step reduced to 0.005
New scale = 1.0325000000000004
==============================
Iteration 4
Current scale = 1.0325000000000004
Pressure = -1531.896580
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/48a93745-57ca-4909-978c-853d5b1136ab/C16B16Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/48a93745-57ca-4909-978c-853d5b1136ab/C16B16Zr32/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 = 9740.21 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9756.5632006199539
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: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 19012.426200
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = -16254.203957
Step reduced to 0.005
New scale = 1.0375000000000005
==============================
Iteration 3
Current scale = 1.0375000000000005
Pressure = 10821.897750
Step reduced to 0.0025
New scale = 1.0400000000000005
==============================
Iteration 4
Current scale = 1.0400000000000005
Pressure = 4978.314760
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/48a93745-57ca-4909-978c-853d5b1136ab/C16B16Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/48a93745-57ca-4909-978c-853d5b1136ab/C16B16Zr32/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2891.45 K
Uncertainty = 14283.57 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14316.470419499481
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
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: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 19376.095600
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = -24464.629960
Step reduced to 0.005
New scale = 1.0375000000000005
==============================
Iteration 3
Current scale = 1.0375000000000005
Pressure = -4603.335543
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/48a93745-57ca-4909-978c-853d5b1136ab/C16B16Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/48a93745-57ca-4909-978c-853d5b1136ab/C16B16Zr32/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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
3200 | 0 | 1 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2889.21 K
Uncertainty = 14403.60 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14389.926685413226
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = -9837.001770
Step reduced to 0.005
New scale = 1.0275000000000005
==============================
Iteration 2
Current scale = 1.0275000000000005
Pressure = 5089.402680
Step reduced to 0.0025
New scale = 1.0300000000000005
==============================
Iteration 3
Current scale = 1.0300000000000005
Pressure = 1357.623900
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = -3143.129045
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = -2716.768613
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = 3067.936140
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = 1149.607810
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = 1710.233690
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/48a93745-57ca-4909-978c-853d5b1136ab/C16B16Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/48a93745-57ca-4909-978c-853d5b1136ab/C16B16Zr32/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 7
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 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2872.14 K
Uncertainty = 309.47 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2873.1733337585433 308.12726964432170
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 3 1 4
3200 0 4 4
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 22546.459210
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = -17691.268680
Step reduced to 0.005
New scale = 1.0225000000000004
==============================
Iteration 3
Current scale = 1.0225000000000004
Pressure = -5018.552950
New scale = 1.0175000000000005
==============================
Iteration 4
Current scale = 1.0175000000000005
Pressure = 21978.736380
Step reduced to 0.0025
New scale = 1.0200000000000005
==============================
Iteration 5
Current scale = 1.0200000000000005
Pressure = 9361.898190
New scale = 1.0225000000000004
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
2400, 2400, 1
Adaptive temp step = 100
2400
Wrote /data/qhong7/qhong7/sluschi_auto/48a93745-57ca-4909-978c-853d5b1136ab/C16B16Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/48a93745-57ca-4909-978c-853d5b1136ab/C16B16Zr32/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
2400 | 1 | 0 | 1
2800 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2872.42 K
Uncertainty = 182.89 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2872.2840994612461 184.97600006745873
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 3 1 4
3200 0 4 4
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 6533.427040
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = -29653.333290
Step reduced to 0.005
New scale = 1.0275000000000005
==============================
Iteration 3
Current scale = 1.0275000000000005
Pressure = -8209.896460
New scale = 1.0225000000000006
==============================
Iteration 4
Current scale = 1.0225000000000006
Pressure = 6345.250120
Step reduced to 0.0025
New scale = 1.0250000000000006
==============================
Iteration 5
Current scale = 1.0250000000000006
Pressure = -678.785760
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = -10688.757120
Step reduced to 0.005
New scale = 1.0200000000000007
==============================
Iteration 2
Current scale = 1.0200000000000007
Pressure = 16800.463290
Step reduced to 0.0025
New scale = 1.0225000000000006
==============================
Iteration 3
Current scale = 1.0225000000000006
Pressure = 13690.548500
New scale = 1.0250000000000006
==============================
Iteration 4
Current scale = 1.0250000000000006
Pressure = -779.984840
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = -8228.196060
Step reduced to 0.005
New scale = 1.0200000000000007
==============================
Iteration 2
Current scale = 1.0200000000000007
Pressure = 8382.823118
Step reduced to 0.0025
New scale = 1.0225000000000006
==============================
Iteration 3
Current scale = 1.0225000000000006
Pressure = 9154.653250
New scale = 1.0250000000000006
==============================
Iteration 4
Current scale = 1.0250000000000006
Pressure = -7375.391130
Step reduced to 0.00125
New scale = 1.0237500000000006
==============================
Iteration 5
Current scale = 1.0237500000000006
Pressure = -9208.709920
New scale = 1.0225000000000006
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Wrote /data/qhong7/qhong7/sluschi_auto/48a93745-57ca-4909-978c-853d5b1136ab/C16B16Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/48a93745-57ca-4909-978c-853d5b1136ab/C16B16Zr32/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2879.24 K
Uncertainty = 114.95 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2879.0330721745545 114.60263683578579
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 3 1 4
3200 0 4 4
3600 0 1 1
current fit
1 2879.0330721745545 114.60263683578579
possibilities:
current fit
0 2879.0330721745545 114.60263683578579
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 -8.721840 0.127800 996.488318 14.362366 -1293.494246 -0.00000012 down 2.020e-08 P1 (1)
1500/1 -8.644393 0.192919 1504.241195 14.572321 -4492.890329 -0.00000103 down 2.120e-08
2000/1 -8.536843 0.255146 1989.436325 14.795415 2907.985390 -0.00000050 down 1.610e-07 P1 (1)
2400/1 -8.438538 0.309624 2414.219725 15.119600 -1431.712756 -0.00000072 down 1.440e-06 P1 (1)
2400/2 -8.475048 0.301728 2352.647875 14.959390 3977.692755 -0.00000366 down 3.600e-07 P1 (1)
2400/3 -8.420025 0.303563 2366.955885 15.084177 6683.131830 0.00000817 up 4.900e-08 P1 (1)
2400/4 -8.451979 0.307331 2396.340225 15.076890 -397.270820 0.00000266 up 2.390e-07 P1 (1)
2800/1 -8.358481 0.360186 2808.459510 15.488061 -6178.063932 -0.00000598 down 1.090e-06 P1 (1)
2800/2 -8.304632 0.356228 2777.602100 15.348002 7687.357617 0.00000988 up 3.020e-06 P1 (1)
2800/3 -8.311807 0.357989 2791.330995 15.444364 -807.327657 0.00000121 up 7.310e-07 P1 (1)
2800/4 -8.272866 0.360198 2808.551090 15.339089 -1518.067900 0.00000687 up 2.030e-07 P1 (1)
3200/1 -7.980202 0.403404 3145.443180 16.147219 11953.358595 0.00003074 up 3.830e-05 P1 (1)
3200/2 -8.014441 0.409253 3191.052395 16.169227 1770.187910 0.00001266 up 3.570e-05 P1 (1)
3200/3 -7.957068 0.409635 3194.026440 16.385364 1232.556364 0.00001482 up 6.340e-05 P1 (1)
3200/4 -7.977349 0.402334 3137.100540 16.205835 4472.615425 0.00002176 up 4.260e-05 P1 (1)
3600/1 -7.843816 0.459251 3580.897580 16.810641 -3203.135935 0.00001317 up 7.820e-05 P1 (1)
500/1 -8.794619 0.064807 505.312740 14.071366 -755.573736 -0.00000004 down 3.190e-09 Pmm2 (25)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/48a93745-57ca-4909-978c-853d5b1136ab/C16B16Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/48a93745-57ca-4909-978c-853d5b1136ab/C16B16Zr32/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2879.69 K
Uncertainty = 115.40 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/48a93745-57ca-4909-978c-853d5b1136ab/C16B16Zr32/Dir_lammps/cost_table.out
Collected 69 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 69
Total wall time = 12:28:13
Total seconds = 44893
Total GPU hours = 12.47
====================================
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No output files have been received yet.