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:
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/e4d6d85b-7830-4c6b-9d3a-972b38165031/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 = -62519.763500
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = -33723.430600
New scale = 0.99
==============================
Iteration 3
Current scale = 0.99
Pressure = -3726.104206
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.99
==============================
Iteration 1
Current scale = 0.99
Pressure = 50698.229667
New scale = 1.0
==============================
Iteration 2
Current scale = 1.0
Pressure = -25950.984667
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 3
Current scale = 0.995
Pressure = 10928.702867
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 4
Current scale = 0.9974999999999999
Pressure = -7860.796300
Step reduced to 0.00125
New scale = 0.99625
==============================
Iteration 5
Current scale = 0.99625
Pressure = 1444.324767
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 0.99625
==============================
Iteration 1
Current scale = 0.99625
Pressure = 62039.383500
New scale = 1.0062499999999999
==============================
Iteration 2
Current scale = 1.0062499999999999
Pressure = -6450.747960
Step reduced to 0.005
New scale = 1.00125
==============================
Iteration 3
Current scale = 1.00125
Pressure = 27091.975750
Step reduced to 0.0025
New scale = 1.00375
==============================
Iteration 4
Current scale = 1.00375
Pressure = 9407.774800
New scale = 1.0062499999999999
==============================
Iteration 5
Current scale = 1.0062499999999999
Pressure = -6477.687740
Step reduced to 0.00125
New scale = 1.005
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 = 12438.940000
New scale = 1.015
==============================
Iteration 2
Current scale = 1.015
Pressure = -60609.174000
Step reduced to 0.005
New scale = 1.01
==============================
Iteration 3
Current scale = 1.01
Pressure = -25288.717000
New scale = 1.0050000000000001
==============================
Iteration 4
Current scale = 1.0050000000000001
Pressure = 12379.399000
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 5
Current scale = 1.0075
Pressure = -6774.670900
Step reduced to 0.00125
New scale = 1.00625
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/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 = 7246.37 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7258.6324987750741
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: 1.00625
==============================
Iteration 1
Current scale = 1.00625
Pressure = 6035.749000
New scale = 1.01625
==============================
Iteration 2
Current scale = 1.01625
Pressure = -55856.919250
Step reduced to 0.005
New scale = 1.0112500000000002
==============================
Iteration 3
Current scale = 1.0112500000000002
Pressure = -26069.904500
New scale = 1.0062500000000003
==============================
Iteration 4
Current scale = 1.0062500000000003
Pressure = 6017.404500
Step reduced to 0.0025
New scale = 1.0087500000000003
==============================
Iteration 5
Current scale = 1.0087500000000003
Pressure = -10244.301005
Step reduced to 0.00125
New scale = 1.0075000000000003
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1539.20 K
Uncertainty = 7276.97 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1539.1992590000000 7277.6393247744809
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
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 = 7556.601000
New scale = 1.015
==============================
Iteration 2
Current scale = 1.015
Pressure = -48482.501125
Step reduced to 0.005
New scale = 1.01
==============================
Iteration 3
Current scale = 1.01
Pressure = -26093.464333
New scale = 1.0050000000000001
==============================
Iteration 4
Current scale = 1.0050000000000001
Pressure = 7509.228267
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 5
Current scale = 1.0075
Pressure = -9639.334370
Step reduced to 0.00125
New scale = 1.00625
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/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
1625 | 1 | 0 | 1
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1655.45 K
Uncertainty = 7015.41 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1655.4482070000001 7024.4023757205914
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 1 0 1
1750 0 1 1
2000 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
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 = 3314.988224
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 = 5236.164540
New scale = 1.01625
==============================
Iteration 2
Current scale = 1.01625
Pressure = -49909.344500
Step reduced to 0.005
New scale = 1.0112500000000002
==============================
Iteration 3
Current scale = 1.0112500000000002
Pressure = -23341.817370
New scale = 1.0062500000000003
==============================
Iteration 4
Current scale = 1.0062500000000003
Pressure = 4745.786800
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1300 ...
Using scale from current temperature folder: 1.0062500000000003
==============================
Iteration 1
Current scale = 1.0062500000000003
Pressure = 1987.820233
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = -10454.377000
Step reduced to 0.005
New scale = 1.0025000000000004
==============================
Iteration 2
Current scale = 1.0025000000000004
Pressure = 28364.496000
Step reduced to 0.0025
New scale = 1.0050000000000003
==============================
Iteration 3
Current scale = 1.0050000000000003
Pressure = 8613.365800
New scale = 1.0075000000000003
==============================
Iteration 4
Current scale = 1.0075000000000003
Pressure = -10422.508000
Step reduced to 0.00125
New scale = 1.0062500000000003
==============================
Iteration 5
Current scale = 1.0062500000000003
Pressure = -949.286290
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0062500000000003
==============================
Iteration 1
Current scale = 1.0062500000000003
Pressure = 12937.004700
New scale = 1.0162500000000003
==============================
Iteration 2
Current scale = 1.0162500000000003
Pressure = -42486.052300
Step reduced to 0.005
New scale = 1.0112500000000004
==============================
Iteration 3
Current scale = 1.0112500000000004
Pressure = -19035.146060
New scale = 1.0062500000000005
==============================
Iteration 4
Current scale = 1.0062500000000005
Pressure = 13217.243850
Step reduced to 0.0025
New scale = 1.0087500000000005
==============================
Iteration 5
Current scale = 1.0087500000000005
Pressure = -336.364000
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0087500000000005
==============================
Iteration 1
Current scale = 1.0087500000000005
Pressure = -7738.081772
Step reduced to 0.005
New scale = 1.0037500000000006
==============================
Iteration 2
Current scale = 1.0037500000000006
Pressure = 28960.545850
Step reduced to 0.0025
New scale = 1.0062500000000005
==============================
Iteration 3
Current scale = 1.0062500000000005
Pressure = 7318.903858
New scale = 1.0087500000000005
==============================
Iteration 4
Current scale = 1.0087500000000005
Pressure = -8534.409980
Step reduced to 0.00125
New scale = 1.0075000000000005
==============================
Iteration 5
Current scale = 1.0075000000000005
Pressure = -2200.485173
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 2
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
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1752.89 K
Uncertainty = 4899.44 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1752.8901988938239 4885.4381229857472
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 4 0 4
1750 3 1 4
2000 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: 1 MD duplicate(s) at 1875.0000000000000 K
next job: 1 MD duplicate(s) at 1875.0000000000000 K
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 1
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1000 ...
Using closest available scale or default: 1.00625
==============================
Iteration 1
Current scale = 1.00625
Pressure = 15002.078970
New scale = 1.01625
==============================
Iteration 2
Current scale = 1.01625
Pressure = -37409.735714
Step reduced to 0.005
New scale = 1.0112500000000002
==============================
Iteration 3
Current scale = 1.0112500000000002
Pressure = -13179.323964
New scale = 1.0062500000000003
==============================
Iteration 4
Current scale = 1.0062500000000003
Pressure = 16095.377150
Step reduced to 0.0025
New scale = 1.0087500000000003
==============================
Iteration 5
Current scale = 1.0087500000000003
Pressure = 1182.974501
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 1
Adaptive temp step = 100
1875
Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 2
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 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1883.78 K
Uncertainty = 5676.46 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1883.7820280999999 5697.1606945082067
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 4 0 4
1750 3 1 4
1875 1 0 1
2000 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 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 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
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0087500000000003
==============================
Iteration 1
Current scale = 1.0087500000000003
Pressure = 5195.878037
New scale = 1.0187500000000003
==============================
Iteration 2
Current scale = 1.0187500000000003
Pressure = -48949.162000
Step reduced to 0.005
New scale = 1.0137500000000004
==============================
Iteration 3
Current scale = 1.0137500000000004
Pressure = -24932.057530
New scale = 1.0087500000000005
==============================
Iteration 4
Current scale = 1.0087500000000005
Pressure = 3013.088733
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0087500000000005
==============================
Iteration 1
Current scale = 1.0087500000000005
Pressure = 3666.510600
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0087500000000005
==============================
Iteration 1
Current scale = 1.0087500000000005
Pressure = 2749.431910
Converged!
Now running full trajectory...
Completed!
==============================
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: 1.00625
==============================
Iteration 1
Current scale = 1.00625
Pressure = 4795.175900
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.00625
==============================
Iteration 1
Current scale = 1.00625
Pressure = 21226.171660
New scale = 1.01625
==============================
Iteration 2
Current scale = 1.01625
Pressure = -31645.643667
Step reduced to 0.005
New scale = 1.0112500000000002
==============================
Iteration 3
Current scale = 1.0112500000000002
Pressure = -4932.829631
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0112500000000002
==============================
Iteration 1
Current scale = 1.0112500000000002
Pressure = -8141.183830
Step reduced to 0.005
New scale = 1.0062500000000003
==============================
Iteration 2
Current scale = 1.0062500000000003
Pressure = -2276.572800
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 4
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 | 4 | 0 | 4
2000 | 1 | 3 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1961.27 K
Uncertainty = 4495.68 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1961.2748282716500 4504.5766881178588
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 4 0 4
1750 3 1 4
1875 4 0 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
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: 1.0062500000000003
==============================
Iteration 1
Current scale = 1.0062500000000003
Pressure = 33708.886600
New scale = 1.0162500000000003
==============================
Iteration 2
Current scale = 1.0162500000000003
Pressure = -21824.608338
Step reduced to 0.005
New scale = 1.0112500000000004
==============================
Iteration 3
Current scale = 1.0112500000000004
Pressure = 4348.719150
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 4
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 | 4 | 0 | 4
2000 | 1 | 3 | 4
2200 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2079.86 K
Uncertainty = 6362.56 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2079.8631975655999 6374.9723347455592
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 4 0 4
1750 3 1 4
1875 4 0 4
2000 1 3 4
2200 1 0 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: 1 MD duplicate(s) at 2400.0000000000000 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: 1.0112500000000004
==============================
Iteration 1
Current scale = 1.0112500000000004
Pressure = 7941.747490
New scale = 1.0212500000000004
==============================
Iteration 2
Current scale = 1.0212500000000004
Pressure = -43304.337778
Step reduced to 0.005
New scale = 1.0162500000000005
==============================
Iteration 3
Current scale = 1.0162500000000005
Pressure = -18212.325010
New scale = 1.0112500000000006
==============================
Iteration 4
Current scale = 1.0112500000000006
Pressure = 6486.119750
Step reduced to 0.0025
New scale = 1.0137500000000006
==============================
Iteration 5
Current scale = 1.0137500000000006
Pressure = -4593.456038
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.0137500000000006
==============================
Iteration 1
Current scale = 1.0137500000000006
Pressure = -10786.210684
Step reduced to 0.005
New scale = 1.0087500000000007
==============================
Iteration 2
Current scale = 1.0087500000000007
Pressure = 17565.321500
Step reduced to 0.0025
New scale = 1.0112500000000006
==============================
Iteration 3
Current scale = 1.0112500000000006
Pressure = 2502.640633
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.0112500000000006
==============================
Iteration 1
Current scale = 1.0112500000000006
Pressure = 11179.401222
New scale = 1.0212500000000007
==============================
Iteration 2
Current scale = 1.0212500000000007
Pressure = -40104.255100
Step reduced to 0.005
New scale = 1.0162500000000008
==============================
Iteration 3
Current scale = 1.0162500000000008
Pressure = -17040.218630
New scale = 1.0112500000000009
==============================
Iteration 4
Current scale = 1.0112500000000009
Pressure = 12013.449000
Step reduced to 0.0025
New scale = 1.0137500000000008
==============================
Iteration 5
Current scale = 1.0137500000000008
Pressure = -4293.969582
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.0137500000000008
==============================
Iteration 1
Current scale = 1.0137500000000008
Pressure = 71.951550
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 18
liquid = 6
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 | 4 | 0 | 4
2000 | 1 | 3 | 4
2200 | 2 | 2 | 4
2400 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2201.99 K
Uncertainty = 7387.49 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2201.9942435523003 7386.4323662176039
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 4 0 4
1750 3 1 4
1875 4 0 4
2000 1 3 4
2200 2 2 4
2400 1 0 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 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 1 MD duplicate(s) at 2600.0000000000000 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
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0137500000000008
==============================
Iteration 1
Current scale = 1.0137500000000008
Pressure = 7182.771719
New scale = 1.0237500000000008
==============================
Iteration 2
Current scale = 1.0237500000000008
Pressure = -43568.742300
Step reduced to 0.005
New scale = 1.018750000000001
==============================
Iteration 3
Current scale = 1.018750000000001
Pressure = -19030.446445
New scale = 1.013750000000001
==============================
Iteration 4
Current scale = 1.013750000000001
Pressure = 6986.486159
Step reduced to 0.0025
New scale = 1.016250000000001
==============================
Iteration 5
Current scale = 1.016250000000001
Pressure = -5458.952040
Step reduced to 0.00125
New scale = 1.015000000000001
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.015000000000001
==============================
Iteration 1
Current scale = 1.015000000000001
Pressure = -923.410479
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.015000000000001
==============================
Iteration 1
Current scale = 1.015000000000001
Pressure = -4038.317017
Converged!
Now running full trajectory...
Completed!
==============================
2600, 2600, 1
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1000 ...
Using closest available scale or default: 1.015000000000001
==============================
Iteration 1
Current scale = 1.015000000000001
Pressure = 11655.080443
New scale = 1.025000000000001
==============================
Iteration 2
Current scale = 1.025000000000001
Pressure = -38568.233340
Step reduced to 0.005
New scale = 1.0200000000000011
==============================
Iteration 3
Current scale = 1.0200000000000011
Pressure = -14381.042139
New scale = 1.0150000000000012
==============================
Iteration 4
Current scale = 1.0150000000000012
Pressure = 11066.287940
Step reduced to 0.0025
New scale = 1.0175000000000012
==============================
Iteration 5
Current scale = 1.0175000000000012
Pressure = -3291.914383
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/Dir_lammps/summary.out
Collected 28 folders
Wrote phase_pred.csv
Label counts:
solid = 18
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 | 4 | 0 | 4
2000 | 1 | 3 | 4
2200 | 2 | 2 | 4
2400 | 1 | 3 | 4
2600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2068.54 K
Uncertainty = 7079.28 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2068.5359816911459 7047.7154651813480
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 4 0 4
1750 3 1 4
1875 4 0 4
2000 1 3 4
2200 2 2 4
2400 1 3 4
2600 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 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 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
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.0175000000000012
==============================
Iteration 1
Current scale = 1.0175000000000012
Pressure = -12618.973580
Step reduced to 0.005
New scale = 1.0125000000000013
==============================
Iteration 2
Current scale = 1.0125000000000013
Pressure = 12618.933250
Step reduced to 0.0025
New scale = 1.0150000000000012
==============================
Iteration 3
Current scale = 1.0150000000000012
Pressure = -1332.952372
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1200 ...
Using scale from current temperature folder: 1.0150000000000012
==============================
Iteration 1
Current scale = 1.0150000000000012
Pressure = 3557.040120
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.0150000000000012
==============================
Iteration 1
Current scale = 1.0150000000000012
Pressure = -6287.652000
Step reduced to 0.005
New scale = 1.0100000000000013
==============================
Iteration 2
Current scale = 1.0100000000000013
Pressure = 37256.529880
Step reduced to 0.0025
New scale = 1.0125000000000013
==============================
Iteration 3
Current scale = 1.0125000000000013
Pressure = 21103.560250
New scale = 1.0150000000000012
==============================
Iteration 4
Current scale = 1.0150000000000012
Pressure = 2114.734333
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/Dir_lammps/summary.out
Collected 31 folders
Wrote phase_pred.csv
Label counts:
solid = 18
liquid = 13
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 | 4 | 0 | 4
2000 | 1 | 3 | 4
2200 | 2 | 2 | 4
2400 | 1 | 3 | 4
2600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2098.23 K
Uncertainty = 142.96 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2097.8515544738625 143.16599082219281
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 4 0 4
1750 3 1 4
1875 4 0 4
2000 1 3 4
2200 2 2 4
2400 1 3 4
2600 0 4 4
current fit
1 2097.8515544738625 143.16599082219281
possibilities:
current fit
1 2098.8049205731591 143.28905681791358
possibilities:
500.00000000000000 2 0 2
1 2098.7920858879338 143.19546011801509
1000.0000000000000 2 0 2
1 2097.1039382520221 140.27815844329871
1000.0000000000000 2 0 2
1 2097.0668072151211 140.17033957183835
1500.0000000000000 2 0 2
1 2096.7523093548398 134.61103292655400
1500.0000000000000 2 0 2
1 2097.1455201154845 135.84919797616561
1625.0000000000000 8 0 8
1 2099.7072938259926 117.91753226793853
1625.0000000000000 7 1 8
1 2106.0728530364772 199.83974670455970
1750.0000000000000 6 2 8
1 2096.3330226186158 155.02754429964676
1750.0000000000000 7 1 8
1 2111.3712148457266 117.97297379753032
1875.0000000000000 8 0 8
1 2132.9720680050809 124.69581915919956
1875.0000000000000 4 4 8
1 1985.3400736516946 165.62933145994410
2000.0000000000000 2 6 8
1 2035.9369609574539 118.03925097765190
2000.0000000000000 5 3 8
1 2174.0620420405380 154.63891905930774
2200.0000000000000 4 4 8
1 2121.7777958306356 142.50096527944049
2200.0000000000000 2 6 8
1 2021.7830221038628 90.725459619592883
2400.0000000000000 2 6 8
1 2090.6503417720887 118.47781173447250
2400.0000000000000 2 6 8
1 2090.1428035910290 118.23657396262442
2600.0000000000000 0 8 8
1 2055.6886127904331 96.604083318609483
750.00000000000000 4 0 4
1 2096.8791246060214 140.80081182206811
1250.0000000000000 4 0 4
1 2094.0829093555517 129.71480394947025
1562.5000000000000 4 0 4
1 2097.2306664722860 119.75928885583224
1687.5000000000000 3 1 4
1 2097.5305931873982 172.79636207379107
1812.5000000000000 3 1 4
1 2097.7413818081636 144.63151729137402
1937.5000000000000 2 2 4
1 2074.2307469240036 136.79075984183226
2100.0000000000000 1 3 4
1 2049.6235931614965 108.65159418710086
2300.0000000000000 1 3 4
1 2078.5837091021453 111.77896353430593
2500.0000000000000 0 4 4
1 2050.1843957713249 94.466225841311100
=== 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 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 8 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
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
2200, 2200, 8
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1400 ...
Using scale from current temperature folder: 1.0137500000000008
==============================
Iteration 1
Current scale = 1.0137500000000008
Pressure = -4490.964260
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1500 ...
Using scale from current temperature folder: 1.0137500000000008
==============================
Iteration 1
Current scale = 1.0137500000000008
Pressure = -9336.966607
Step reduced to 0.005
New scale = 1.008750000000001
==============================
Iteration 2
Current scale = 1.008750000000001
Pressure = 17401.595730
Step reduced to 0.0025
New scale = 1.0112500000000009
==============================
Iteration 3
Current scale = 1.0112500000000009
Pressure = 6210.243674
New scale = 1.0137500000000008
==============================
Iteration 4
Current scale = 1.0137500000000008
Pressure = -7600.810640
Step reduced to 0.00125
New scale = 1.0125000000000008
==============================
Iteration 5
Current scale = 1.0125000000000008
Pressure = 2861.178290
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1600 ...
Using scale from current temperature folder: 1.0125000000000008
==============================
Iteration 1
Current scale = 1.0125000000000008
Pressure = 4134.064790
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1700 ...
Using scale from current temperature folder: 1.0125000000000008
==============================
Iteration 1
Current scale = 1.0125000000000008
Pressure = -1823.705550
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/Dir_lammps/summary.out
Collected 35 folders
Wrote phase_pred.csv
Label counts:
solid = 20
liquid = 15
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 | 4 | 0 | 4
2000 | 1 | 3 | 4
2200 | 4 | 4 | 8
2400 | 1 | 3 | 4
2600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2121.29 K
Uncertainty = 141.61 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2121.6659098034529 142.93094601121732
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 4 0 4
1750 3 1 4
1875 4 0 4
2000 1 3 4
2200 4 4 8
2400 1 3 4
2600 0 4 4
current fit
1 2121.6659098034529 142.93094601121732
possibilities:
current fit
1 2121.5378163782666 141.32638073678629
possibilities:
500.00000000000000 2 0 2
1 2121.1068382383005 141.83024634405294
1000.0000000000000 2 0 2
1 2120.7707352863445 139.21762306992713
1000.0000000000000 2 0 2
1 2120.8585894033731 139.64435329515686
1500.0000000000000 2 0 2
1 2120.0945826464272 132.82701671405411
1500.0000000000000 2 0 2
1 2119.8067224598126 133.25080001417393
1625.0000000000000 8 0 8
1 2122.1121959354282 114.93425710299600
1625.0000000000000 7 1 8
1 2132.6274738773313 205.90992838428514
1750.0000000000000 6 2 8
1 2119.4681148884883 155.74208915614116
1750.0000000000000 7 1 8
1 2131.0345561478998 113.04691114923503
1875.0000000000000 8 0 8
1 2149.2094205280705 118.73643692757247
1875.0000000000000 4 4 8
1 2029.2052910727289 211.68855333183652
2000.0000000000000 2 6 8
1 2062.7362945681734 125.89594201994045
2000.0000000000000 5 3 8
1 2181.5273634555201 143.83362761429774
2200.0000000000000 8 8 16
1 2146.5535031117561 135.15341181688123
2200.0000000000000 4 12 16
1 2010.2390203721366 78.366741510256404
2400.0000000000000 2 6 8
1 2107.7080120087676 116.02183490474771
2400.0000000000000 2 6 8
1 2107.8659408614662 115.86927874908943
2600.0000000000000 0 8 8
1 2079.1634353482277 93.853479662339112
750.00000000000000 4 0 4
1 2120.2941495549999 140.00700715764626
1250.0000000000000 4 0 4
1 2115.9629939295246 126.19561257897827
1562.5000000000000 4 0 4
1 2119.1788556761885 115.86815839600304
1687.5000000000000 3 1 4
1 2122.9387786136303 175.74372619518951
1812.5000000000000 3 1 4
1 2120.8657160902276 145.28649579250231
1937.5000000000000 2 2 4
1 2100.1789386775145 143.59853334824894
2100.0000000000000 1 3 4
1 2073.4444108419157 111.44645609070851
2300.0000000000000 1 3 4
1 2098.0473773851800 110.42116080748201
2500.0000000000000 0 4 4
1 2073.8797370305319 92.550929290953917
=== 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 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2500.0000000000000 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
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
2500, 2500, 4
Adaptive temp step = 100
2500
Start running job (temp, id) 2500 1000 ...
Using closest available scale or default: 1.015000000000001
==============================
Iteration 1
Current scale = 1.015000000000001
Pressure = 4921.626705
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2500 1100 ...
Using scale from current temperature folder: 1.015000000000001
==============================
Iteration 1
Current scale = 1.015000000000001
Pressure = 4101.669048
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2500 1200 ...
Using scale from current temperature folder: 1.015000000000001
==============================
Iteration 1
Current scale = 1.015000000000001
Pressure = 8808.511064
New scale = 1.025000000000001
==============================
Iteration 2
Current scale = 1.025000000000001
Pressure = -38842.635700
Step reduced to 0.005
New scale = 1.0200000000000011
==============================
Iteration 3
Current scale = 1.0200000000000011
Pressure = -17301.131501
New scale = 1.0150000000000012
==============================
Iteration 4
Current scale = 1.0150000000000012
Pressure = 7007.689290
Step reduced to 0.0025
New scale = 1.0175000000000012
==============================
Iteration 5
Current scale = 1.0175000000000012
Pressure = -5225.361659
Step reduced to 0.00125
New scale = 1.0162500000000012
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2500 1300 ...
Using scale from current temperature folder: 1.0162500000000012
==============================
Iteration 1
Current scale = 1.0162500000000012
Pressure = -1748.723150
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/Dir_lammps/summary.out
Collected 39 folders
Wrote phase_pred.csv
Label counts:
solid = 21
liquid = 18
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 | 4 | 0 | 4
2000 | 1 | 3 | 4
2200 | 4 | 4 | 8
2400 | 1 | 3 | 4
2500 | 1 | 3 | 4
2600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2116.67 K
Uncertainty = 121.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2116.8381270732830 122.29206327057354
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 4 0 4
1750 3 1 4
1875 4 0 4
2000 1 3 4
2200 4 4 8
2400 1 3 4
2500 1 3 4
2600 0 4 4
current fit
1 2116.8381270732830 122.29206327057354
possibilities:
current fit
1 2116.8067054673133 122.34958907145815
possibilities:
500.00000000000000 2 0 2
1 2117.0363817406464 122.18640641042214
1000.0000000000000 2 0 2
1 2116.7126175569852 121.20663005377412
1000.0000000000000 2 0 2
1 2116.4545617690642 121.15940294462943
1500.0000000000000 2 0 2
1 2118.0071795049425 117.02694343017640
1500.0000000000000 2 0 2
1 2118.1495887130673 117.48074852323872
1625.0000000000000 8 0 8
1 2126.2426496547932 104.84245785227046
1625.0000000000000 7 1 8
1 2107.0408756228830 145.55062379066061
1750.0000000000000 6 2 8
1 2110.6143680805371 126.00690243238739
1750.0000000000000 7 1 8
1 2135.3820112135659 102.53782207781424
1875.0000000000000 8 0 8
1 2149.6825885029311 103.36359778063805
1875.0000000000000 4 4 8
1 2007.4459988892213 161.22034386369450
2000.0000000000000 2 6 8
1 2063.9597973658747 115.93247473606402
2000.0000000000000 5 3 8
1 2171.5081807355473 114.19705614231886
2200.0000000000000 8 8 16
1 2137.3770156978794 114.14368364525694
2200.0000000000000 4 12 16
1 2016.2736235770440 84.128395878601182
2400.0000000000000 2 6 8
1 2107.6505018370472 108.58230489614253
2400.0000000000000 3 5 8
1 2154.1318473807701 138.91030825598796
2500.0000000000000 2 6 8
1 2114.5256509490664 112.68972537884125
2500.0000000000000 1 7 8
1 2081.8745593177000 93.480727750759442
2600.0000000000000 0 8 8
1 2086.4557436269779 94.598418412002374
750.00000000000000 4 0 4
1 2116.1444098167385 120.66723600863398
1250.0000000000000 4 0 4
1 2116.5144465270832 113.64084225574763
1562.5000000000000 4 0 4
1 2123.6248695720146 105.93979701094158
1687.5000000000000 3 1 4
1 2107.6404997521886 134.04896161942591
1812.5000000000000 3 1 4
1 2115.0288281138651 120.25917255737826
1937.5000000000000 2 2 4
1 2093.7763562556679 121.39002737370120
2100.0000000000000 1 3 4
1 2076.0524329456675 106.98156462904826
2300.0000000000000 1 3 4
1 2099.5514348160150 105.63300851165198
2450.0000000000000 1 3 4
1 2111.5461071409823 110.58391733329140
2550.0000000000000 0 4 4
1 2084.0785804991424 94.028629677119937
=== 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 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2500.0000000000000 K
next job: 4 MD duplicate(s) at 2500.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 8 MD duplicate(s) at 2500.0000000000000 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
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2500, 2500, 4
Adaptive temp step = 100
2500
2500, 2500, 4
Adaptive temp step = 100
2500
2600, 2600, 4
Adaptive temp step = 100
2600
2500, 2500, 8
Adaptive temp step = 100
2500
Start running job (temp, id) 2500 1400 ...
Using scale from current temperature folder: 1.0162500000000012
==============================
Iteration 1
Current scale = 1.0162500000000012
Pressure = -4644.496438
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2500 1500 ...
Using scale from current temperature folder: 1.0162500000000012
==============================
Iteration 1
Current scale = 1.0162500000000012
Pressure = -6204.379070
Step reduced to 0.005
New scale = 1.0112500000000013
==============================
Iteration 2
Current scale = 1.0112500000000013
Pressure = 24092.563800
Step reduced to 0.0025
New scale = 1.0137500000000013
==============================
Iteration 3
Current scale = 1.0137500000000013
Pressure = 7411.299120
New scale = 1.0162500000000012
==============================
Iteration 4
Current scale = 1.0162500000000012
Pressure = -1928.122520
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2500 1600 ...
Using scale from current temperature folder: 1.0162500000000012
==============================
Iteration 1
Current scale = 1.0162500000000012
Pressure = -466.495711
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2500 1700 ...
Using scale from current temperature folder: 1.0162500000000012
==============================
Iteration 1
Current scale = 1.0162500000000012
Pressure = -4580.207142
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/Dir_lammps/summary.out
Collected 43 folders
Wrote phase_pred.csv
Label counts:
solid = 21
liquid = 22
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 | 4 | 0 | 4
2000 | 1 | 3 | 4
2200 | 4 | 4 | 8
2400 | 1 | 3 | 4
2500 | 1 | 7 | 8
2600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2082.02 K
Uncertainty = 93.42 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2082.0147214154636 93.192920460427402
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 4 0 4
1750 3 1 4
1875 4 0 4
2000 1 3 4
2200 4 4 8
2400 1 3 4
2500 1 7 8
2600 0 4 4
current fit
1 2082.0147214154636 93.192920460427402
possibilities:
current fit
1 2082.1385266518478 94.031326271738436
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 -10.353907 0.128516 996.192010 14.966990 -1626.125505 0.00000119 up 1.420e-09
1500/1 -10.274939 0.192571 1492.708740 15.175198 -1256.822455 -0.00000420 down 5.080e-09
1625/1 -10.208326 0.210166 1629.093165 15.363594 -1796.243796 -0.00000541 down 9.710e-07 P1 (1)
1625/2 -10.191444 0.209601 1624.716160 15.413383 -2471.500561 -0.00000526 down 1.420e-06 P1 (1)
1625/3 -10.263994 0.207233 1606.361605 15.136967 12291.039950 -0.00000864 down 1.500e-07 P1 (1)
1625/4 -10.262937 0.209990 1627.733660 15.221554 -1801.603150 -0.00001703 down 7.970e-08 P1 (1)
1750/1 -10.183539 0.227105 1760.402385 15.450962 -4956.076519 -0.00001011 down 3.350e-06 P1 (1)
1750/2 -10.199770 0.230524 1786.905140 15.396940 -2749.559536 -0.00000853 down 1.260e-06 P1 (1)
1750/3 -10.238458 0.226265 1753.884920 15.298974 -3407.418298 -0.00001292 down 8.760e-08 P1 (1)
1750/4 -10.228425 0.224864 1743.028700 15.267992 4500.226022 -0.00001087 down 1.930e-08 P1 (1)
1875/1 -10.157228 0.241737 1873.815280 15.494196 4504.813310 -0.00000849 down 6.320e-07 P1 (1)
1875/2 -10.131898 0.243557 1887.927755 15.567621 2138.507570 -0.00000318 down 7.410e-07 P1 (1)
1875/3 -10.149821 0.242399 1878.953775 15.536719 45.404805 -0.00000566 down 3.030e-07 P1 (1)
1875/4 -10.137741 0.244295 1893.643815 15.543139 2055.441163 -0.00000464 down 2.400e-06 P1 (1)
2000/1 -10.106805 0.257499 1995.997905 15.609669 7131.011719 -0.00000617 down 3.480e-06 P1 (1)
2000/2 -10.141733 0.260719 2020.953340 15.532883 2129.151193 -0.00001321 down 2.830e-06 P1 (1)
2000/3 -10.121146 0.260118 2016.295830 15.600938 2201.942618 -0.00000869 down 3.450e-06 P1 (1)
2000/4 -10.112550 0.260852 2021.990855 15.620887 3000.511529 -0.00000942 down 3.210e-06 P1 (1)
2200/1 -10.047022 0.284493 2205.238155 15.829905 1795.044441 -0.00000249 down 2.780e-06 P1 (1)
2200/2 -10.043601 0.283684 2198.968040 15.818260 3695.848407 -0.00000361 down 3.700e-06 P1 (1)
2200/3 -10.044219 0.284897 2208.374085 15.827314 3594.423446 -0.00000309 down 4.310e-06 P1 (1)
2200/4 -10.079104 0.285376 2212.088495 15.739019 -590.491770 -0.00000890 down 3.650e-07 P1 (1)
2200/5 -10.068219 0.284113 2202.296465 15.744065 4079.873100 -0.00000447 down 8.490e-07 P1 (1)
2200/6 -10.040964 0.280266 2172.471420 15.794659 8836.285775 -0.00000001 down 4.420e-06 P1 (1)
2200/7 -10.083215 0.284977 2208.993895 15.707306 3205.839683 -0.00000734 down 1.120e-07 P1 (1)
2200/8 -10.052996 0.284459 2204.977585 15.798268 3585.852197 -0.00000754 down 3.340e-06 P1 (1)
2400/1 -9.968559 0.310576 2407.420980 16.062024 1896.039925 0.00000231 up 2.540e-06 P1 (1)
2400/2 -9.970488 0.309462 2398.788585 15.985787 11327.194475 0.00000214 up 6.480e-06 P1 (1)
2400/3 -10.002670 0.312369 2421.323240 15.982159 -435.550937 -0.00000491 down 6.850e-06 P1 (1)
2400/4 -9.978843 0.309580 2399.703630 16.063686 -4539.143909 -0.00000093 down 3.030e-06 P1 (1)
2500/1 -9.932947 0.318926 2472.147565 16.109186 9896.773113 0.00000646 up 8.410e-06 P1 (1)
2500/2 -9.934098 0.317096 2457.958340 16.142192 4810.194908 0.00000313 up 1.840e-06 P1 (1)
2500/3 -9.949065 0.323599 2508.373605 16.143989 -3168.098875 -0.00000018 down 8.960e-06 P1 (1)
2500/4 -9.887994 0.321767 2494.166460 16.341767 -1499.043738 0.00001102 up 2.030e-05 P1 (1)
2500/5 -9.894590 0.321604 2492.902785 16.318730 -572.727529 0.00001132 up 1.270e-05 P1 (1)
2500/6 -9.905972 0.318136 2466.022730 16.205118 7479.592314 0.00001024 up 1.730e-05 P1 (1)
2500/7 -9.940727 0.322274 2498.096470 16.138812 4436.982639 0.00000256 up 6.620e-06 P1 (1)
2500/8 -9.944503 0.322868 2502.700740 16.143114 1180.893670 0.00000192 up 1.740e-05 P1 (1)
2600/1 -9.881766 0.335592 2601.333750 16.374642 -1177.181114 0.00000763 up 1.270e-05 P1 (1)
2600/2 -9.887964 0.333017 2581.376005 16.262396 10225.955025 0.00000994 up 9.280e-06 P1 (1)
2600/3 -9.865262 0.335983 2604.363190 16.470050 -5504.873975 0.00001018 up 3.100e-05 P1 (1)
2600/4 -9.882673 0.335588 2601.301095 16.343390 3286.452536 0.00000872 up 1.710e-05 P1 (1)
500/1 -10.425703 0.064919 503.215723 14.780351 -2161.299407 -0.00000011 down 2.370e-09 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/Dir_lammps/summary.out
Collected 43 folders
Wrote phase_pred.csv
Label counts:
solid = 21
liquid = 22
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 | 4 | 0 | 4
2000 | 1 | 3 | 4
2200 | 4 | 4 | 8
2400 | 1 | 3 | 4
2500 | 1 | 7 | 8
2600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2081.88 K
Uncertainty = 93.87 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/Dir_lammps/cost_table.out
Collected 169 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 43
Total log files (incl. subruns) = 169
Total wall time = 29:14:13
Total seconds = 105253
Total GPU hours = 29.24
====================================
=== PBE correction ===
N rows with PBE energy = 3
MT_LMP = 2081.878201870276
STD_LMP = 93.86705874387295
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -10.08125488
PBE_energy_eV_per_atom = -9.91762410
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -10.04605576
PBE_energy_eV_per_atom = -9.88261925
DH_LMP_raw_PBE = 0.03519912 eV/atom
DH_LMP_PBE = 0.03519912 eV/atom
DH_PBE = 0.03500485 eV/atom
Cp_solid_PBE = 2.48817885e-04 eV/atom/K
Cp_liquid_PBE = 3.71747498e-04 eV/atom/K
Cp_avg_PBE = 3.10282691e-04 eV/atom/K
DeltaT_PBE = 0.00 K
DH_raw_PBE = 0.03500485 eV/atom
MT_PBE = 2070.38777395 K
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 9.9040630601880135 -9.2309675643516655 -5.4863129660748671 9.7118061957328816 -9.1826312081381190 -1.3276504012583850 2.6037188828917772 -4.6141387521232922 -1.3234587041942740 5.7887068497697696 -11.091801389186234 -1.4144321865039160 7.0876652690238622 -13.886921799334971 -10.093009355186293 0.81046658187937659 -16.417590819250133 -5.5385839142414710 3.3482726396665647 -15.717237398445045 -4.3315666390803518 5.9017601583448993 -15.995859925736006 -9.7602495129228117 2.5631973127371195 -13.708669207933294 -5.4642364631432327 8.3367777666229177 -11.462084651943496 -11.334382843415533 12.983764079616900 -15.937505508668131 -9.7781572443162723 15.474028094854107 -16.054030171883475 -11.068761137178708 4.8641281401199343 -8.9897815773682126 -9.6217487454987065 5.4864535059434765 -15.890514884582302 -9.6380358628224627 7.3579892756011418 -13.880729423562464 -8.9976750989862282 8.2866091494453542 -11.134430872594365 -9.8653511821796798 7.1795248890837646 -18.117700296741688 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No output files have been received yet.