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:
-4.8100473000000008 -5.4419509100000001 8.3312548900000003
-2.8860283000000000 -8.1629263099999996 -8.3312457100000010
9.6200944800000006 -5.4419509200000000 3.3324970600000001
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.053 12.015 11.544 94.592 85.007 94.797
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
-4.7792648927317445E-002 -1.7922283197798851E-002 7.4676073405658142E-002
-4.6467423452098089E-002 -6.3364719474582568E-002 -4.2243127568423591E-002
6.2084483977036045E-002 -5.1737070633786242E-002 1.5521121422232591E-002
In SUPER-cell, number of atoms: 58 58 total: 116
POSCAR_STRCT atoms = 116
Accepted radius = 11 with 116 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/d6d5daa0-b43c-45ae-a0c2-1d09fe012532/ZrC/Dir_lammps
['Zr', 'C']
elements: ['Zr', 'C']
counts: [58, 58]
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 = -9628.486560
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 21153.946200
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 5288.974709
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -9628.486560
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = -2286.468722
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 = 20355.414600
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -41590.977700
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -12323.798270
New scale = 0.9987499999999999
==============================
Iteration 4
Current scale = 0.9987499999999999
Pressure = 20355.414600
Step reduced to 0.0025
New scale = 1.00125
==============================
Iteration 5
Current scale = 1.00125
Pressure = 3955.298266
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.00125
==============================
Iteration 1
Current scale = 1.00125
Pressure = 26905.211500
New scale = 1.01125
==============================
Iteration 2
Current scale = 1.01125
Pressure = -32154.862200
Step reduced to 0.005
New scale = 1.00625
==============================
Iteration 3
Current scale = 1.00625
Pressure = -4625.623470
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.00625
==============================
Iteration 1
Current scale = 1.00625
Pressure = 19390.472400
New scale = 1.01625
==============================
Iteration 2
Current scale = 1.01625
Pressure = -34250.210900
Step reduced to 0.005
New scale = 1.0112500000000002
==============================
Iteration 3
Current scale = 1.0112500000000002
Pressure = -9647.344240
New scale = 1.0062500000000003
==============================
Iteration 4
Current scale = 1.0062500000000003
Pressure = 19390.472300
Step reduced to 0.0025
New scale = 1.0087500000000003
==============================
Iteration 5
Current scale = 1.0087500000000003
Pressure = 4063.783490
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/d6d5daa0-b43c-45ae-a0c2-1d09fe012532/ZrC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d6d5daa0-b43c-45ae-a0c2-1d09fe012532/ZrC/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2044.93 K
Uncertainty = 6602.29 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6631.3341243924751
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: 1.0087500000000003
==============================
Iteration 1
Current scale = 1.0087500000000003
Pressure = 68564.809100
New scale = 1.0187500000000003
==============================
Iteration 2
Current scale = 1.0187500000000003
Pressure = 16485.962740
New scale = 1.0287500000000003
==============================
Iteration 3
Current scale = 1.0287500000000003
Pressure = -23898.812860
Step reduced to 0.005
New scale = 1.0237500000000004
==============================
Iteration 4
Current scale = 1.0237500000000004
Pressure = -4417.349373
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d6d5daa0-b43c-45ae-a0c2-1d09fe012532/ZrC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d6d5daa0-b43c-45ae-a0c2-1d09fe012532/ZrC/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 = 9748.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9725.1094708550536
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: 1.0237500000000004
==============================
Iteration 1
Current scale = 1.0237500000000004
Pressure = 73550.653800
New scale = 1.0337500000000004
==============================
Iteration 2
Current scale = 1.0337500000000004
Pressure = 41578.183400
New scale = 1.0437500000000004
==============================
Iteration 3
Current scale = 1.0437500000000004
Pressure = 17024.063230
New scale = 1.0537500000000004
==============================
Iteration 4
Current scale = 1.0537500000000004
Pressure = -23735.268990
Step reduced to 0.005
New scale = 1.0487500000000005
==============================
Iteration 5
Current scale = 1.0487500000000005
Pressure = 545.764630
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d6d5daa0-b43c-45ae-a0c2-1d09fe012532/ZrC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d6d5daa0-b43c-45ae-a0c2-1d09fe012532/ZrC/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 = 14252.70 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14236.773014512057
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: 1.0487500000000005
==============================
Iteration 1
Current scale = 1.0487500000000005
Pressure = -55456.480300
Step reduced to 0.005
New scale = 1.0437500000000006
==============================
Iteration 2
Current scale = 1.0437500000000006
Pressure = -43715.433200
New scale = 1.0387500000000007
==============================
Iteration 3
Current scale = 1.0387500000000007
Pressure = -24676.878810
New scale = 1.0337500000000008
==============================
Iteration 4
Current scale = 1.0337500000000008
Pressure = -9005.730830
New scale = 1.028750000000001
==============================
Iteration 5
Current scale = 1.028750000000001
Pressure = 8132.692310
Step reduced to 0.0025
New scale = 1.0312500000000009
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d6d5daa0-b43c-45ae-a0c2-1d09fe012532/ZrC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d6d5daa0-b43c-45ae-a0c2-1d09fe012532/ZrC/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
3200 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3278.76 K
Uncertainty = 13752.55 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13818.620844802603
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 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
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0312500000000009
==============================
Iteration 1
Current scale = 1.0312500000000009
Pressure = 17530.749500
New scale = 1.041250000000001
==============================
Iteration 2
Current scale = 1.041250000000001
Pressure = -9777.298130
Step reduced to 0.005
New scale = 1.036250000000001
==============================
Iteration 3
Current scale = 1.036250000000001
Pressure = 1519.546470
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.036250000000001
==============================
Iteration 1
Current scale = 1.036250000000001
Pressure = -2056.289320
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.036250000000001
==============================
Iteration 1
Current scale = 1.036250000000001
Pressure = -6571.970835
Step reduced to 0.005
New scale = 1.031250000000001
==============================
Iteration 2
Current scale = 1.031250000000001
Pressure = 27395.978200
Step reduced to 0.0025
New scale = 1.033750000000001
==============================
Iteration 3
Current scale = 1.033750000000001
Pressure = 12264.524060
New scale = 1.036250000000001
==============================
Iteration 4
Current scale = 1.036250000000001
Pressure = -3566.259630
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0487500000000005
==============================
Iteration 1
Current scale = 1.0487500000000005
Pressure = 2676.406360
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0487500000000005
==============================
Iteration 1
Current scale = 1.0487500000000005
Pressure = -10379.624380
Step reduced to 0.005
New scale = 1.0437500000000006
==============================
Iteration 2
Current scale = 1.0437500000000006
Pressure = 25543.136100
Step reduced to 0.0025
New scale = 1.0462500000000006
==============================
Iteration 3
Current scale = 1.0462500000000006
Pressure = 20988.076200
New scale = 1.0487500000000005
==============================
Iteration 4
Current scale = 1.0487500000000005
Pressure = 8100.576210
New scale = 1.0512500000000005
==============================
Iteration 5
Current scale = 1.0512500000000005
Pressure = -6219.374910
Step reduced to 0.00125
New scale = 1.0500000000000005
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/d6d5daa0-b43c-45ae-a0c2-1d09fe012532/ZrC/Dir_lammps
['Zr', 'C']
elements: ['Zr', 'C']
counts: [58, 58]
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/d6d5daa0-b43c-45ae-a0c2-1d09fe012532/ZrC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d6d5daa0-b43c-45ae-a0c2-1d09fe012532/ZrC/Dir_lammps/summary.out
Collected 11 folders
Wrote phase_pred.csv
Label counts:
solid = 10
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
3200 | 4 | 0 | 4
3600 | 1 | 1 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3598.84 K
Uncertainty = 11399.61 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3598.8428093673001 11378.132836922376
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 1 1 2
=== 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: 1 MD duplicate(s) at 4000.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = -11847.038450
Step reduced to 0.005
New scale = 1.0450000000000006
==============================
Iteration 2
Current scale = 1.0450000000000006
Pressure = 5876.188085
Step reduced to 0.0025
New scale = 1.0475000000000005
==============================
Iteration 3
Current scale = 1.0475000000000005
Pressure = 17820.843900
New scale = 1.0500000000000005
==============================
Iteration 4
Current scale = 1.0500000000000005
Pressure = -16106.470350
Step reduced to 0.00125
New scale = 1.0487500000000005
==============================
Iteration 5
Current scale = 1.0487500000000005
Pressure = -10497.700490
New scale = 1.0475000000000005
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = 8197.600740
New scale = 1.0575000000000006
==============================
Iteration 2
Current scale = 1.0575000000000006
Pressure = -4740.061836
Converged!
Now running full trajectory...
Completed!
==============================
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.0575000000000006
==============================
Iteration 1
Current scale = 1.0575000000000006
Pressure = 13368.416080
New scale = 1.0675000000000006
==============================
Iteration 2
Current scale = 1.0675000000000006
Pressure = -11167.793349
Step reduced to 0.005
New scale = 1.0625000000000007
==============================
Iteration 3
Current scale = 1.0625000000000007
Pressure = -1080.373699
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d6d5daa0-b43c-45ae-a0c2-1d09fe012532/ZrC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d6d5daa0-b43c-45ae-a0c2-1d09fe012532/ZrC/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 4
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 | 1 | 3 | 4
4000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3579.78 K
Uncertainty = 10859.56 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3579.7819168637184 10779.393562107791
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 1 3 4
4000 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 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0625000000000007
==============================
Iteration 1
Current scale = 1.0625000000000007
Pressure = -3961.111290
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0625000000000007
==============================
Iteration 1
Current scale = 1.0625000000000007
Pressure = 1254.139500
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0625000000000007
==============================
Iteration 1
Current scale = 1.0625000000000007
Pressure = 1951.811350
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
Wrote /projects/bhin/hqj/sluschi_auto/d6d5daa0-b43c-45ae-a0c2-1d09fe012532/ZrC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d6d5daa0-b43c-45ae-a0c2-1d09fe012532/ZrC/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
2800 | 1 | 0 | 1
3200 | 4 | 0 | 4
3600 | 1 | 3 | 4
4000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3519.84 K
Uncertainty = 110.71 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3519.5623852578924 110.69879118185189
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 1 3 4
4000 0 4 4
current fit
1 3519.5623852578924 110.69879118185189
possibilities:
current fit
0 3519.5623852578924 110.69879118185189
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 -9.558260 0.127739 992.513229 13.532652 376.061165 0.00000029 up 5.090e-09
1500/1 -9.484458 0.190840 1482.796570 13.723928 -1781.905362 0.00000090 up 3.050e-09
2000/1 -9.415658 0.262580 2040.201865 13.895733 -2678.362571 -0.00000222 down 1.440e-08
2800/1 -9.243049 0.361269 2806.994485 14.262877 6465.492569 -0.00000207 down 4.660e-08
3200/1 -9.096144 0.415561 3228.838550 14.861247 -16340.842777 -0.00000918 down 3.090e-07
3200/2 -9.130283 0.405596 3151.409775 14.635820 -2474.815875 -0.00001379 down 1.420e-07
3200/3 -9.063342 0.415152 3225.656560 15.029552 -18030.577312 -0.00001566 down 3.940e-07
3200/4 -9.090171 0.413307 3211.325295 14.765336 -2462.955948 -0.00001113 down 3.120e-07
3600/1 -8.597823 0.458305 3560.948575 16.021318 8840.628081 0.00003027 up 3.510e-05
3600/2 -8.847706 0.459652 3571.420330 15.584104 -4450.143885 -0.00000403 down 5.580e-09
3600/3 -8.736369 0.460013 3574.220160 15.684564 7028.673083 0.00002118 up 1.660e-05
3600/4 -8.477069 0.460541 3578.327150 16.199225 18817.403205 0.00004607 up 7.640e-05
4000/1 -8.359478 0.510964 3970.100445 17.085458 -1479.727696 0.00000967 up 1.260e-04
4000/2 -8.351161 0.511132 3971.408025 17.041668 2951.590867 0.00000848 up 1.270e-04
4000/3 -8.343217 0.505429 3927.096635 17.216069 2770.040115 0.00001065 up 1.070e-04
4000/4 -8.371620 0.516961 4016.694325 17.121898 -88.172453 0.00000630 up 8.910e-05
500/1 -9.627031 0.064321 499.763084 13.377589 -287.395552 0.00000024 up 9.310e-10
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/d6d5daa0-b43c-45ae-a0c2-1d09fe012532/ZrC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d6d5daa0-b43c-45ae-a0c2-1d09fe012532/ZrC/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
2800 | 1 | 0 | 1
3200 | 4 | 0 | 4
3600 | 1 | 3 | 4
4000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3519.91 K
Uncertainty = 110.69 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/d6d5daa0-b43c-45ae-a0c2-1d09fe012532/ZrC/Dir_lammps/cost_table.out
Collected 71 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 71
Total wall time = 47:38:36
Total seconds = 171516
Total GPU hours = 47.64
====================================
Zr1 C1 1.0 2.8860283400000002 -0.0000000100000000 1.6662485300000001 0.9620094400000000 2.7209754400000001 1.6662485300000001 -0.0000000200000000 -0.0000000100000000 3.3325001200000002 Zr C 1 1 direct -0.0000000000000000 0.0000000000000000 0.0000000000000000 Zr 0.5000000000000000 0.5000000000000000 0.5000000000000000 C
No output files have been received yet.