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:
5.0200000000000244E-003 -1.1868000000001544E-002 18.276206999999999
5.8464999999999989E-002 19.692364999999999 -1.2874000000000052E-002
-11.370514999999999 -3.3572999999998743E-002 -3.1889999999989982E-003
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
18.276 19.692 11.371 90.339 90.032 90.075
In UNIT-cell, number of atoms: 76 140 8 32 total: 256
Inverse Matrix is:
-1.5451518564932817E-005 -1.4994878485340577E-004 -8.7947541894305550E-002
3.5816766924268704E-005 5.0781568989737458E-002 2.6112486823639560E-004
5.4715975948401822E-002 3.3017157426059282E-005 2.4326474866784228E-005
In SUPER-cell, number of atoms: 76 140 8 32 total: 256
POSCAR_STRCT atoms = 256
Accepted radius = 11 with 256 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/82c744d3-33ec-485e-9658-548bac544b3e/Mo76Ru140Ta8W32/Dir_lammps
['Mo', 'Ru', 'Ta', 'W']
elements: ['Mo', 'Ru', 'Ta', 'W']
counts: [76, 140, 8, 32]
solid atom IDs: 1:256
liquid atom IDs: 257:512
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 = -45339.753000
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = -17577.822100
New scale = 0.99
==============================
Iteration 3
Current scale = 0.99
Pressure = 11241.574670
Step reduced to 0.0025
New scale = 0.9924999999999999
==============================
Iteration 4
Current scale = 0.9924999999999999
Pressure = -3474.835370
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9924999999999999
==============================
Iteration 1
Current scale = 0.9924999999999999
Pressure = 33369.637800
New scale = 1.0025
==============================
Iteration 2
Current scale = 1.0025
Pressure = -29147.220300
Step reduced to 0.005
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 1217.056287
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 0.9974999999999999
==============================
Iteration 1
Current scale = 0.9974999999999999
Pressure = 49050.620800
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -13170.472310
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = 17263.908877
Step reduced to 0.0025
New scale = 1.005
==============================
Iteration 4
Current scale = 1.005
Pressure = 2503.472030
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.005
==============================
Iteration 1
Current scale = 1.005
Pressure = 27104.704030
New scale = 1.015
==============================
Iteration 2
Current scale = 1.015
Pressure = -27877.246700
Step reduced to 0.005
New scale = 1.01
==============================
Iteration 3
Current scale = 1.01
Pressure = -538.207374
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/82c744d3-33ec-485e-9658-548bac544b3e/Mo76Ru140Ta8W32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/82c744d3-33ec-485e-9658-548bac544b3e/Mo76Ru140Ta8W32/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1514.74 K
Uncertainty = 7241.68 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7239.7566594078444
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = -11555.247070
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 2
Current scale = 1.0050000000000001
Pressure = 18460.109660
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 3
Current scale = 1.0075
Pressure = 4565.820890
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/82c744d3-33ec-485e-9658-548bac544b3e/Mo76Ru140Ta8W32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/82c744d3-33ec-485e-9658-548bac544b3e/Mo76Ru140Ta8W32/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1771.86 K
Uncertainty = 6979.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1771.8571099999999 6967.0273072615519
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 K
1875, 1875, 1
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = -6889.167986
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 2
Current scale = 1.0050000000000001
Pressure = 21037.055800
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 3
Current scale = 1.0075
Pressure = 6017.456430
New scale = 1.01
==============================
Iteration 4
Current scale = 1.01
Pressure = -7036.577192
Step reduced to 0.00125
New scale = 1.00875
==============================
Iteration 5
Current scale = 1.00875
Pressure = -2586.619202
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/82c744d3-33ec-485e-9658-548bac544b3e/Mo76Ru140Ta8W32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/82c744d3-33ec-485e-9658-548bac544b3e/Mo76Ru140Ta8W32/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1793.55 K
Uncertainty = 6983.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1793.5516874999998 6991.3927857297067
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 2173.232138
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 1102.985137
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 3189.696213
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.00875
==============================
Iteration 1
Current scale = 1.00875
Pressure = 516.459802
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.00875
==============================
Iteration 1
Current scale = 1.00875
Pressure = 670.593546
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.00875
==============================
Iteration 1
Current scale = 1.00875
Pressure = 3977.603576
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/82c744d3-33ec-485e-9658-548bac544b3e/Mo76Ru140Ta8W32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/82c744d3-33ec-485e-9658-548bac544b3e/Mo76Ru140Ta8W32/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 3 | 1 | 4
1875 | 2 | 2 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1842.58 K
Uncertainty = 6645.95 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1842.5794399999997 6643.0887505230930
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 3 1 4
1875 2 2 4
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 1 MD duplicate(s) at 1625.0000000000000 K
1625, 1625, 1
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1000 ...
Using closest available scale or default: 1.005
==============================
Iteration 1
Current scale = 1.005
Pressure = 5517.186940
New scale = 1.015
==============================
Iteration 2
Current scale = 1.015
Pressure = -49181.370400
Step reduced to 0.005
New scale = 1.01
==============================
Iteration 3
Current scale = 1.01
Pressure = -22325.671800
New scale = 1.0050000000000001
==============================
Iteration 4
Current scale = 1.0050000000000001
Pressure = 6704.269540
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 5
Current scale = 1.0075
Pressure = -8368.399993
Step reduced to 0.00125
New scale = 1.00625
Now running full trajectory...
Completed!
==============================
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 2832.273290
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 5934.135463
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = -46207.079800
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 3
Current scale = 1.0150000000000001
Pressure = -21011.536320
New scale = 1.0100000000000002
==============================
Iteration 4
Current scale = 1.0100000000000002
Pressure = 2225.629848
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 3294.014360
Converged!
Now running full trajectory...
Completed!
==============================
1625, 1625, 1
Adaptive temp step = 100
1625
Wrote /data/qhong7/qhong7/sluschi_auto/82c744d3-33ec-485e-9658-548bac544b3e/Mo76Ru140Ta8W32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/82c744d3-33ec-485e-9658-548bac544b3e/Mo76Ru140Ta8W32/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 1 | 0 | 1
1750 | 3 | 1 | 4
1875 | 2 | 2 | 4
2000 | 1 | 3 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1883.80 K
Uncertainty = 6600.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1883.7951410000001 6562.6751146792440
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 1 0 1
1750 3 1 4
1875 2 2 4
2000 1 3 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 1 MD duplicate(s) at 2200.0000000000000 K
1625, 1625, 4
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1100 ...
Using scale from current temperature folder: 1.00625
==============================
Iteration 1
Current scale = 1.00625
Pressure = -2655.387396
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1200 ...
Using scale from current temperature folder: 1.00625
==============================
Iteration 1
Current scale = 1.00625
Pressure = 193.944349
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1300 ...
Using scale from current temperature folder: 1.00625
==============================
Iteration 1
Current scale = 1.00625
Pressure = -4578.664850
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 1
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1000 ...
Using closest available scale or default: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 13210.920200
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = -38758.097500
Step reduced to 0.005
New scale = 1.0150000000000003
==============================
Iteration 3
Current scale = 1.0150000000000003
Pressure = -13793.914230
New scale = 1.0100000000000005
==============================
Iteration 4
Current scale = 1.0100000000000005
Pressure = 13488.744880
Step reduced to 0.0025
New scale = 1.0125000000000004
==============================
Iteration 5
Current scale = 1.0125000000000004
Pressure = 239.305869
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/82c744d3-33ec-485e-9658-548bac544b3e/Mo76Ru140Ta8W32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/82c744d3-33ec-485e-9658-548bac544b3e/Mo76Ru140Ta8W32/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 4 | 0 | 4
1750 | 3 | 1 | 4
1875 | 2 | 2 | 4
2000 | 1 | 3 | 4
2200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1869.50 K
Uncertainty = 6813.13 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1869.5037714240002 6808.7784752449506
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 4 0 4
1750 3 1 4
1875 2 2 4
2000 1 3 4
2200 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1100 ...
Using scale from current temperature folder: 1.0125000000000004
==============================
Iteration 1
Current scale = 1.0125000000000004
Pressure = -1974.161802
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.0125000000000004
==============================
Iteration 1
Current scale = 1.0125000000000004
Pressure = 1926.538720
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.0125000000000004
==============================
Iteration 1
Current scale = 1.0125000000000004
Pressure = -1211.050523
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
Wrote /data/qhong7/qhong7/sluschi_auto/82c744d3-33ec-485e-9658-548bac544b3e/Mo76Ru140Ta8W32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/82c744d3-33ec-485e-9658-548bac544b3e/Mo76Ru140Ta8W32/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 4 | 0 | 4
1750 | 3 | 1 | 4
1875 | 2 | 2 | 4
2000 | 1 | 3 | 4
2200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1882.01 K
Uncertainty = 77.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1882.0326675515571 78.083641936582211
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 4 0 4
1750 3 1 4
1875 2 2 4
2000 1 3 4
2200 0 4 4
current fit
1 1882.0326675515571 78.083641936582211
possibilities:
current fit
1 1881.8651900852929 78.025066452542504
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 -10.202336 0.129045 1000.292790 15.536809 -1761.950935 -0.00000071 down 1.790e-07 P1 (1)
1500/1 -10.131576 0.193820 1502.389100 15.849741 -6976.813682 -0.00000527 down 1.230e-06 P1 (1)
1625/1 -10.132043 0.209538 1624.229420 15.779317 3171.283095 -0.00000489 down 4.250e-07 P1 (1)
1625/2 -10.129901 0.211088 1636.244115 15.800646 1214.467849 -0.00001044 down 7.570e-07 P1 (1)
1625/3 -10.129953 0.212130 1644.317305 15.830161 -3214.082576 -0.00000799 down 7.540e-07 P1 (1)
1625/4 -10.121489 0.209266 1622.118115 15.798656 5416.835896 -0.00000767 down 1.290e-06 P1 (1)
1750/1 -10.111150 0.228038 1767.630145 15.879743 -125.475230 -0.00000940 down 5.990e-07 P1 (1)
1750/2 -10.110441 0.225124 1745.043470 15.850792 3326.492372 -0.00000793 down 4.740e-06 P1 (1)
1750/3 -10.118260 0.228900 1774.316450 15.869310 -2644.731764 -0.00001156 down 6.300e-07 P1 (1)
1750/4 -10.107696 0.226935 1759.079840 15.902735 -1911.696751 -0.00000745 down 1.290e-07 P1 (1)
1875/1 -10.065329 0.243149 1884.767330 16.031830 2235.840553 -0.00000557 down 5.080e-06 P1 (1)
1875/2 -10.057115 0.242015 1875.975025 16.052140 2903.338460 -0.00000142 down 3.320e-06 P1 (1)
1875/3 -10.059453 0.240436 1863.734400 16.066631 -1622.930564 -0.00000483 down 2.380e-06 P1 (1)
1875/4 -10.082421 0.240882 1867.188925 15.959631 2965.118133 -0.00000814 down 2.910e-07 P1 (1)
2000/1 -10.029139 0.258236 2001.707720 16.163371 2389.312483 -0.00000153 down 5.960e-06 P1 (1)
2000/2 -10.055443 0.257278 1994.286985 16.063958 2618.658990 -0.00000659 down 1.560e-06 P1 (1)
2000/3 -10.038442 0.258291 2002.139095 16.141944 766.450906 -0.00000163 down 5.240e-06 P1 (1)
2000/4 -10.017133 0.255569 1981.037945 16.212944 155.023489 -0.00000054 down 8.680e-06 P1 (1)
2200/1 -9.964934 0.282865 2192.623070 16.426659 -785.906720 0.00000039 up 1.720e-05 P1 (1)
2200/2 -9.972966 0.282390 2188.935970 16.355347 3533.245799 0.00000248 up 8.240e-06 P1 (1)
2200/3 -9.974426 0.281770 2184.133080 16.314216 6940.703337 0.00000123 up 3.410e-06 P1 (1)
2200/4 -9.956921 0.284301 2203.753470 16.431988 673.587492 0.00000089 up 1.650e-05 P1 (1)
500/1 -10.257630 0.064370 498.959588 15.291201 -2160.232343 0.00000007 up 4.070e-08
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/82c744d3-33ec-485e-9658-548bac544b3e/Mo76Ru140Ta8W32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/82c744d3-33ec-485e-9658-548bac544b3e/Mo76Ru140Ta8W32/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 4 | 0 | 4
1750 | 3 | 1 | 4
1875 | 2 | 2 | 4
2000 | 1 | 3 | 4
2200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1881.94 K
Uncertainty = 77.80 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/82c744d3-33ec-485e-9658-548bac544b3e/Mo76Ru140Ta8W32/Dir_lammps/cost_table.out
Collected 73 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 23
Total log files (incl. subruns) = 73
Total wall time = 29:41:20
Total seconds = 106880
Total GPU hours = 29.69
====================================
Structure by SLUSCHI 1.0 -5.0200000000000244E-003 1.1868000000001544E-002 -18.276206999999999 -11.370514999999999 -3.3572999999998743E-002 -3.1889999999989982E-003 5.8464999999999989E-002 19.692364999999999 -1.2874000000000052E-002 Mo Ru Ta W 76 140 8 32 Cart -5.6840847147903908 10.028266652768355 -18.268575580782912 -6.9861854012583846 12.439048882891779 -13.760273752123286 -5.3567811371787091 14.733031140119934 -18.132727577368208 -4.1775338373398201 10.523935105286597 -15.552650706675276 -3.8909927310866665 12.346805612966971 -13.948751848656883 -2.8534786392737832 9.9670189207966580 -18.034832301205459 -1.5423881094757776 17.637093959771132 -17.957811658411323 -4.3514248309017143 7.5740535616925868 -18.178248370246695 -3.9910209555461806 15.723368178295150 -16.095166564746716 -4.3776998806979366 17.254570596951218 -18.247009572193818 -2.5549714790391143E-002 0.19293665276835448 -9.1224405807829179 -1.4277104248536086 2.7856605359784172 -13.805077985894371 -2.7574130934226835 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No output files have been received yet.