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:
0.0000000000000000 0.0000000000000000 12.105204980000000
4.7285430999999996 10.419514039999999 0.0000000000000000
-9.4570861999999991 5.2097570199999996 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
12.105 11.442 10.797 85.560 90.000 90.000
In UNIT-cell, number of atoms: 8 4 total: 12
Inverse Matrix is:
0.0000000000000000 4.2296325902157907E-002 -8.4592651804315813E-002
-0.0000000000000000 7.6779012622742254E-002 3.8389506311371127E-002
8.2609092671473303E-002 -0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 80 40 total: 120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/8f8fc241-32ce-4c4f-bd20-1368c47187a0/Mo8C4/Dir_lammps
['Mo', 'C']
elements: ['Mo', 'C']
counts: [80, 40]
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 = -16665.174430
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 17788.863260
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 488.785442
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 = 24424.235400
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -47999.527800
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = -11891.502270
New scale = 0.9974999999999999
==============================
Iteration 4
Current scale = 0.9974999999999999
Pressure = 24424.963000
Step reduced to 0.0025
New scale = 0.9999999999999999
==============================
Iteration 5
Current scale = 0.9999999999999999
Pressure = 6125.436810
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 = 19757.037250
New scale = 1.0125
==============================
Iteration 2
Current scale = 1.0125
Pressure = -49386.808000
Step reduced to 0.005
New scale = 1.0075
==============================
Iteration 3
Current scale = 1.0075
Pressure = -14610.786046
New scale = 1.0025000000000002
==============================
Iteration 4
Current scale = 1.0025000000000002
Pressure = 17818.518950
Step reduced to 0.0025
New scale = 1.0050000000000001
==============================
Iteration 5
Current scale = 1.0050000000000001
Pressure = 774.605686
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 36744.727180
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -32104.701700
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = 4605.758550
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/8f8fc241-32ce-4c4f-bd20-1368c47187a0/Mo8C4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8f8fc241-32ce-4c4f-bd20-1368c47187a0/Mo8C4/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 = 6625.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6623.2887779415969
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: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 64153.820200
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = 17607.875900
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = -27533.570920
Step reduced to 0.005
New scale = 1.0250000000000004
==============================
Iteration 4
Current scale = 1.0250000000000004
Pressure = -17813.653560
New scale = 1.0200000000000005
==============================
Iteration 5
Current scale = 1.0200000000000005
Pressure = 27107.277800
Step reduced to 0.0025
New scale = 1.0225000000000004
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/8f8fc241-32ce-4c4f-bd20-1368c47187a0/Mo8C4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8f8fc241-32ce-4c4f-bd20-1368c47187a0/Mo8C4/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 = 9727.57 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9725.0926693405090
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: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 52531.258800
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = 8204.653910
New scale = 1.0425000000000004
==============================
Iteration 3
Current scale = 1.0425000000000004
Pressure = -32899.339854
Step reduced to 0.005
New scale = 1.0375000000000005
==============================
Iteration 4
Current scale = 1.0375000000000005
Pressure = -10759.835240
New scale = 1.0325000000000006
==============================
Iteration 5
Current scale = 1.0325000000000006
Pressure = -2923.528514
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/8f8fc241-32ce-4c4f-bd20-1368c47187a0/Mo8C4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8f8fc241-32ce-4c4f-bd20-1368c47187a0/Mo8C4/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 = 14260.24 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14286.082275658988
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: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = -23760.583527
Step reduced to 0.005
New scale = 1.0275000000000007
==============================
Iteration 2
Current scale = 1.0275000000000007
Pressure = 4829.375960
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/8f8fc241-32ce-4c4f-bd20-1368c47187a0/Mo8C4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8f8fc241-32ce-4c4f-bd20-1368c47187a0/Mo8C4/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 = 14462.05 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14394.484411301190
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: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 872.348911
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 7072.106660
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = -47192.074100
Step reduced to 0.005
New scale = 1.0275000000000005
==============================
Iteration 3
Current scale = 1.0275000000000005
Pressure = -24810.448750
New scale = 1.0225000000000006
==============================
Iteration 4
Current scale = 1.0225000000000006
Pressure = 13142.183800
Step reduced to 0.0025
New scale = 1.0250000000000006
==============================
Iteration 5
Current scale = 1.0250000000000006
Pressure = -624.478660
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = -10929.789230
Step reduced to 0.005
New scale = 1.0200000000000007
==============================
Iteration 2
Current scale = 1.0200000000000007
Pressure = 32663.389200
Step reduced to 0.0025
New scale = 1.0225000000000006
==============================
Iteration 3
Current scale = 1.0225000000000006
Pressure = 4912.104360
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: 1.0275000000000007
==============================
Iteration 1
Current scale = 1.0275000000000007
Pressure = 11580.461700
New scale = 1.0375000000000008
==============================
Iteration 2
Current scale = 1.0375000000000008
Pressure = -39835.958570
Step reduced to 0.005
New scale = 1.0325000000000009
==============================
Iteration 3
Current scale = 1.0325000000000009
Pressure = -24854.776770
New scale = 1.027500000000001
==============================
Iteration 4
Current scale = 1.027500000000001
Pressure = 1292.283980
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.027500000000001
==============================
Iteration 1
Current scale = 1.027500000000001
Pressure = 6568.625000
New scale = 1.037500000000001
==============================
Iteration 2
Current scale = 1.037500000000001
Pressure = -18039.554420
Step reduced to 0.005
New scale = 1.032500000000001
==============================
Iteration 3
Current scale = 1.032500000000001
Pressure = -15380.311566
New scale = 1.0275000000000012
==============================
Iteration 4
Current scale = 1.0275000000000012
Pressure = 449.798020
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0275000000000012
==============================
Iteration 1
Current scale = 1.0275000000000012
Pressure = 10236.691090
New scale = 1.0375000000000012
==============================
Iteration 2
Current scale = 1.0375000000000012
Pressure = -22823.359000
Step reduced to 0.005
New scale = 1.0325000000000013
==============================
Iteration 3
Current scale = 1.0325000000000013
Pressure = -4186.089000
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/8f8fc241-32ce-4c4f-bd20-1368c47187a0/Mo8C4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8f8fc241-32ce-4c4f-bd20-1368c47187a0/Mo8C4/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 2 | 2 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2703.89 K
Uncertainty = 441.54 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2699.7168689876671 440.60514377189446
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 2 2 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: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 35895.721400
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = -9801.679173
Step reduced to 0.005
New scale = 1.0150000000000003
==============================
Iteration 3
Current scale = 1.0150000000000003
Pressure = 9018.707030
Step reduced to 0.0025
New scale = 1.0175000000000003
==============================
Iteration 4
Current scale = 1.0175000000000003
Pressure = -6496.716599
Step reduced to 0.00125
New scale = 1.0162500000000003
==============================
Iteration 5
Current scale = 1.0162500000000003
Pressure = -2679.849150
Converged!
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 /projects/bhin/hqj/sluschi_auto/8f8fc241-32ce-4c4f-bd20-1368c47187a0/Mo8C4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8f8fc241-32ce-4c4f-bd20-1368c47187a0/Mo8C4/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 1 | 0 | 1
2800 | 2 | 2 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2745.73 K
Uncertainty = 248.21 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2744.6045324177844 244.32265450237489
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 2 2 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: 1.0162500000000003
==============================
Iteration 1
Current scale = 1.0162500000000003
Pressure = -2678.924550
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0162500000000003
==============================
Iteration 1
Current scale = 1.0162500000000003
Pressure = 1275.197320
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0162500000000003
==============================
Iteration 1
Current scale = 1.0162500000000003
Pressure = 3226.962090
Converged!
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 /projects/bhin/hqj/sluschi_auto/8f8fc241-32ce-4c4f-bd20-1368c47187a0/Mo8C4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8f8fc241-32ce-4c4f-bd20-1368c47187a0/Mo8C4/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 2 | 2 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2799.30 K
Uncertainty = 113.58 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2799.2977867099098 115.23150087555489
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 2 2 4
3200 0 4 4
3600 0 1 1
current fit
1 2799.2977867099098 115.23150087555489
possibilities:
current fit
0 2799.2977867099098 115.23150087555489
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 -10.281356 0.127825 993.034621 12.797267 2374.413832 0.00000027 up 1.190e-09
1500/1 -10.190878 0.192293 1493.870555 12.969490 268.730841 0.00000009 up 1.540e-08
2000/1 -10.097666 0.257816 2002.896725 13.148560 -260.020726 0.00000055 up 3.560e-08
2400/1 -10.018880 0.310321 2410.794050 13.281632 6389.933643 -0.00000255 down 5.210e-08
2400/2 -10.012785 0.304703 2367.148765 13.261398 9459.002545 -0.00000062 down 7.700e-08
2400/3 -10.002976 0.306077 2377.820470 13.282461 5798.422776 -0.00000346 down 2.600e-08
2400/4 -10.001200 0.311829 2422.510510 13.263224 7892.093118 -0.00000520 down 4.460e-08
2800/1 -9.875506 0.362536 2816.438295 13.618017 -11420.815943 -0.00001766 down 1.560e-07
2800/2 -9.924236 0.361475 2808.196310 13.446242 11315.646603 -0.00000774 down 1.320e-08
2800/3 -9.653355 0.355098 2758.651010 13.912222 -2778.380289 0.00001014 up 7.380e-06
2800/4 -9.688277 0.356005 2765.699125 13.855747 -3791.590735 0.00000986 up 1.340e-05
3200/1 -9.407885 0.405484 3150.089350 14.526846 -5764.992817 0.00001701 up 5.810e-05
3200/2 -9.439286 0.409013 3177.500935 14.467117 -9521.535880 0.00001928 up 5.200e-05
3200/3 -9.432355 0.408526 3173.720030 14.447812 -6959.234849 0.00002429 up 6.870e-05
3200/4 -9.445154 0.418561 3251.675210 14.472257 -9677.236484 0.00000398 up 4.870e-05
3600/1 -9.328018 0.458879 3564.893800 14.851554 -11225.143918 0.00001280 up 1.100e-04
500/1 -10.352200 0.064726 502.836822 12.661003 1206.812543 -0.00000022 down 4.620e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/8f8fc241-32ce-4c4f-bd20-1368c47187a0/Mo8C4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8f8fc241-32ce-4c4f-bd20-1368c47187a0/Mo8C4/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 2 | 2 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2799.90 K
Uncertainty = 113.14 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/8f8fc241-32ce-4c4f-bd20-1368c47187a0/Mo8C4/Dir_lammps/cost_table.out
Collected 73 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 73
Total wall time = 17:26:50
Total seconds = 62810
Total GPU hours = 17.45
====================================
Mo8 C4 1.0 4.7285430999999996 -0.0000000000000000 0.0000000000000000 0.0000000000000000 5.2097570199999996 0.0000000000000000 0.0000000000000000 0.0000000000000000 6.0526024899999999 Mo C 8 4 direct 0.2455484900000000 0.0795088700000000 0.1220236400000000 Mo 0.7455484900000000 0.9204911300000000 0.3779763600000000 Mo 0.2544515100000000 0.5795088700000001 0.3779763600000000 Mo 0.7544515100000000 0.4204911300000000 0.1220236400000000 Mo 0.2455484900000000 0.5795088700000001 0.8779763600000000 Mo 0.7455484900000000 0.4204911300000000 0.6220236400000000 Mo 0.2544515100000000 0.0795088700000000 0.6220236400000000 Mo 0.7544515100000000 0.9204911300000000 0.8779763600000000 Mo 0.5000000000000000 0.7500000000000000 0.1225193000000000 C 0.0000000000000000 0.2500000000000000 0.3774807000000000 C 0.5000000000000000 0.2500000000000000 0.8774807000000000 C 0.0000000000000000 0.7500000000000000 0.6225193000000000 C
No output files have been received yet.