Melting Temperature Fit
Download MPFit Figure
=======================================================================================================
Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI)
Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020)
=======================================================================================================
Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -9.4257320000000000
0.0000000000000000 9.4257320000000000 0.0000000000000000
9.4257320000000000 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
9.426 9.426 9.426 90.000 90.000 90.000
In UNIT-cell, number of atoms: 16 16 32 total: 64
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 0.10609255599459012
0.0000000000000000 0.10609255599459012 -0.0000000000000000
-0.10609255599459012 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 16 16 32 total: 64
POSCAR_STRCT atoms = 64
Accepted radius = 11 with 64 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/40309e89-8b86-47cd-94a7-11a65a9bfb55/C16B16Hf32/Dir_lammps
['C', 'B', 'Hf']
elements: ['C', 'B', 'Hf']
counts: [16, 16, 32]
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -2437.817950
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 28106.077700
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -21844.468900
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 3631.394753
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 22087.369400
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -23894.957600
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = -993.587165
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 27753.454520
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = -15900.819260
Step reduced to 0.005
New scale = 1.0150000000000003
==============================
Iteration 3
Current scale = 1.0150000000000003
Pressure = 6135.592728
Step reduced to 0.0025
New scale = 1.0175000000000003
==============================
Iteration 4
Current scale = 1.0175000000000003
Pressure = 1085.267840
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/40309e89-8b86-47cd-94a7-11a65a9bfb55/C16B16Hf32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/40309e89-8b86-47cd-94a7-11a65a9bfb55/C16B16Hf32/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 = 6615.05 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6619.0982824708508
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2800.0 K
2800, 2800, 1
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1000 ...
Using closest available scale or default: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 34562.693650
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = 11423.524580
New scale = 1.0375000000000003
==============================
Iteration 3
Current scale = 1.0375000000000003
Pressure = -38390.976400
Step reduced to 0.005
New scale = 1.0325000000000004
==============================
Iteration 4
Current scale = 1.0325000000000004
Pressure = -19589.318270
New scale = 1.0275000000000005
==============================
Iteration 5
Current scale = 1.0275000000000005
Pressure = -3716.329328
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/40309e89-8b86-47cd-94a7-11a65a9bfb55/C16B16Hf32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/40309e89-8b86-47cd-94a7-11a65a9bfb55/C16B16Hf32/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 = 9748.89 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9738.8487673758700
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: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = 29941.521300
New scale = 1.0375000000000005
==============================
Iteration 2
Current scale = 1.0375000000000005
Pressure = -6068.940173
Step reduced to 0.005
New scale = 1.0325000000000006
==============================
Iteration 3
Current scale = 1.0325000000000006
Pressure = 10069.002943
Step reduced to 0.0025
New scale = 1.0350000000000006
==============================
Iteration 4
Current scale = 1.0350000000000006
Pressure = -1252.268400
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/40309e89-8b86-47cd-94a7-11a65a9bfb55/C16B16Hf32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/40309e89-8b86-47cd-94a7-11a65a9bfb55/C16B16Hf32/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 = 14289.19 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14300.729841973236
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: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = 10435.538800
New scale = 1.0375000000000005
==============================
Iteration 2
Current scale = 1.0375000000000005
Pressure = -18986.175842
Step reduced to 0.005
New scale = 1.0325000000000006
==============================
Iteration 3
Current scale = 1.0325000000000006
Pressure = 1630.318500
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/40309e89-8b86-47cd-94a7-11a65a9bfb55/C16B16Hf32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/40309e89-8b86-47cd-94a7-11a65a9bfb55/C16B16Hf32/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 0 | 1 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2889.21 K
Uncertainty = 14374.05 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14403.059593960219
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = -5855.727080
Step reduced to 0.005
New scale = 1.0225000000000006
==============================
Iteration 2
Current scale = 1.0225000000000006
Pressure = 21614.539600
Step reduced to 0.0025
New scale = 1.0250000000000006
==============================
Iteration 3
Current scale = 1.0250000000000006
Pressure = 1389.430050
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = 7721.761530
New scale = 1.0350000000000006
==============================
Iteration 2
Current scale = 1.0350000000000006
Pressure = -21679.506260
Step reduced to 0.005
New scale = 1.0300000000000007
==============================
Iteration 3
Current scale = 1.0300000000000007
Pressure = -11264.481190
New scale = 1.0250000000000008
==============================
Iteration 4
Current scale = 1.0250000000000008
Pressure = 13592.328156
Step reduced to 0.0025
New scale = 1.0275000000000007
==============================
Iteration 5
Current scale = 1.0275000000000007
Pressure = 13402.766867
New scale = 1.0300000000000007
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0300000000000007
==============================
Iteration 1
Current scale = 1.0300000000000007
Pressure = -15725.259916
Step reduced to 0.005
New scale = 1.0250000000000008
==============================
Iteration 2
Current scale = 1.0250000000000008
Pressure = -2252.455531
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = -3295.505743
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = -2765.488720
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = -4878.208080
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/40309e89-8b86-47cd-94a7-11a65a9bfb55/C16B16Hf32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/40309e89-8b86-47cd-94a7-11a65a9bfb55/C16B16Hf32/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 3
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 | 4 | 0 | 4
3200 | 2 | 2 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3200.27 K
Uncertainty = 12592.30 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3200.2671888000004 12646.545462158911
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 2 2 4
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
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 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = 4188.396040
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = 9386.473910
New scale = 1.0450000000000006
==============================
Iteration 2
Current scale = 1.0450000000000006
Pressure = -13831.002030
Step reduced to 0.005
New scale = 1.0400000000000007
==============================
Iteration 3
Current scale = 1.0400000000000007
Pressure = 1968.506322
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0400000000000007
==============================
Iteration 1
Current scale = 1.0400000000000007
Pressure = 18975.041000
New scale = 1.0500000000000007
==============================
Iteration 2
Current scale = 1.0500000000000007
Pressure = -31950.947900
Step reduced to 0.005
New scale = 1.0450000000000008
==============================
Iteration 3
Current scale = 1.0450000000000008
Pressure = -7771.294780
New scale = 1.040000000000001
==============================
Iteration 4
Current scale = 1.040000000000001
Pressure = 5092.375293
Step reduced to 0.0025
New scale = 1.0425000000000009
==============================
Iteration 5
Current scale = 1.0425000000000009
Pressure = -5969.374969
Step reduced to 0.00125
New scale = 1.041250000000001
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
Wrote /data/qhong7/qhong7/sluschi_auto/40309e89-8b86-47cd-94a7-11a65a9bfb55/C16B16Hf32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/40309e89-8b86-47cd-94a7-11a65a9bfb55/C16B16Hf32/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
2000 | 1 | 0 | 1
2800 | 4 | 0 | 4
3200 | 2 | 2 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3208.28 K
Uncertainty = 149.57 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3209.1458071862830 151.09995877320071
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 2 2 4
3600 0 4 4
current fit
1 3209.1458071862830 151.09995877320071
possibilities:
current fit
0 3209.1458071862830 151.09995877320071
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
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 3400.0000000000000 K
next job: 8 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3400, 3400, 4
Adaptive temp step = 100
3400
Start running job (temp, id) 3400 1000 ...
Using closest available scale or default: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = 8964.731360
New scale = 1.0425000000000006
==============================
Iteration 2
Current scale = 1.0425000000000006
Pressure = -25860.960960
Step reduced to 0.005
New scale = 1.0375000000000008
==============================
Iteration 3
Current scale = 1.0375000000000008
Pressure = -4949.483977
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1100 ...
Using scale from current temperature folder: 1.0375000000000008
==============================
Iteration 1
Current scale = 1.0375000000000008
Pressure = -5281.816160
Step reduced to 0.005
New scale = 1.0325000000000009
==============================
Iteration 2
Current scale = 1.0325000000000009
Pressure = -3703.532132
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1200 ...
Using scale from current temperature folder: 1.0325000000000009
==============================
Iteration 1
Current scale = 1.0325000000000009
Pressure = 10924.415030
New scale = 1.0425000000000009
==============================
Iteration 2
Current scale = 1.0425000000000009
Pressure = -11524.360080
Step reduced to 0.005
New scale = 1.037500000000001
==============================
Iteration 3
Current scale = 1.037500000000001
Pressure = -16863.279230
New scale = 1.032500000000001
==============================
Iteration 4
Current scale = 1.032500000000001
Pressure = 12510.566240
Step reduced to 0.0025
New scale = 1.035000000000001
==============================
Iteration 5
Current scale = 1.035000000000001
Pressure = 6127.314720
New scale = 1.037500000000001
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1300 ...
Using scale from current temperature folder: 1.037500000000001
==============================
Iteration 1
Current scale = 1.037500000000001
Pressure = -8676.429190
Step reduced to 0.005
New scale = 1.032500000000001
==============================
Iteration 2
Current scale = 1.032500000000001
Pressure = 16354.894291
Step reduced to 0.0025
New scale = 1.035000000000001
==============================
Iteration 3
Current scale = 1.035000000000001
Pressure = 18657.670220
New scale = 1.037500000000001
==============================
Iteration 4
Current scale = 1.037500000000001
Pressure = -2266.476370
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 8
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1400 ...
Using scale from current temperature folder: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = 3980.691642
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1500 ...
Using scale from current temperature folder: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = 420.328121
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1600 ...
Using scale from current temperature folder: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = 1817.641710
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1700 ...
Using scale from current temperature folder: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = 15605.920500
New scale = 1.0425000000000006
==============================
Iteration 2
Current scale = 1.0425000000000006
Pressure = -17205.620000
Step reduced to 0.005
New scale = 1.0375000000000008
==============================
Iteration 3
Current scale = 1.0375000000000008
Pressure = -10942.604900
New scale = 1.0325000000000009
==============================
Iteration 4
Current scale = 1.0325000000000009
Pressure = -467.859074
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/40309e89-8b86-47cd-94a7-11a65a9bfb55/C16B16Hf32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/40309e89-8b86-47cd-94a7-11a65a9bfb55/C16B16Hf32/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 8
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 | 4 | 0 | 4
3200 | 6 | 2 | 8
3400 | 2 | 2 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3417.27 K
Uncertainty = 264.90 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3419.4872331061529 270.95377771558617
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 6 2 8
3400 2 2 4
3600 0 4 4
current fit
1 3419.4872331061529 270.95377771558617
possibilities:
current fit
1 3417.4344142771774 265.65065644147506
possibilities:
500.00000000000000 2 0 2
1 3418.5318808489137 269.08488413272403
1000.0000000000000 2 0 2
1 3417.3404628236663 265.79389647882238
1000.0000000000000 2 0 2
1 3417.3687887520914 265.40186598689445
1500.0000000000000 2 0 2
1 3411.2757028862570 251.11327037153319
1500.0000000000000 2 0 2
1 3411.7298700201827 250.46746144969836
2000.0000000000000 2 0 2
1 3402.6224980157135 228.39648599470254
2000.0000000000000 2 0 2
1 3402.8509516142099 227.01136386970450
2800.0000000000000 8 0 8
1 3367.8235190876435 125.25129248434695
2800.0000000000000 7 1 8
1 3313.7208056671102 9580.0513284922581
3200.0000000000000 12 4 16
1 3430.9829888367917 260.50058728057093
3200.0000000000000 12 4 16
1 3431.5859550354548 260.23066342580279
3400.0000000000000 4 4 8
1 3428.6824730470548 251.37978056432365
3400.0000000000000 3 5 8
1 3331.2353835671443 101.84679595730564
3600.0000000000000 0 8 8
1 3317.9112019906784 73.319348975142205
750.00000000000000 4 0 4
1 3416.0336088869603 262.30118061389635
1250.0000000000000 4 0 4
1 3408.2181682960754 243.17484818805647
1750.0000000000000 4 0 4
1 3393.6895760676916 204.74403232151062
2400.0000000000000 4 0 4
1 3375.2646445609730 152.82585567036182
3000.0000000000000 3 1 4
1 3303.6623106358211 2494.4345175930553
3300.0000000000000 2 2 4
1 3388.5074411845462 209.91988704369288
3500.0000000000000 1 3 4
1 3351.7964915172793 109.95944985232052
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3400.0000000000000 K
next job: 4 MD duplicate(s) at 3400.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 8 MD duplicate(s) at 3600.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3400, 3400, 4
Adaptive temp step = 100
3400
3400, 3400, 4
Adaptive temp step = 100
3400
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 8
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1400 ...
Using scale from current temperature folder: 1.041250000000001
==============================
Iteration 1
Current scale = 1.041250000000001
Pressure = -10648.665820
Step reduced to 0.005
New scale = 1.036250000000001
==============================
Iteration 2
Current scale = 1.036250000000001
Pressure = 1358.875430
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1500 ...
Using scale from current temperature folder: 1.036250000000001
==============================
Iteration 1
Current scale = 1.036250000000001
Pressure = 15523.993010
New scale = 1.046250000000001
==============================
Iteration 2
Current scale = 1.046250000000001
Pressure = -11633.921910
Step reduced to 0.005
New scale = 1.0412500000000011
==============================
Iteration 3
Current scale = 1.0412500000000011
Pressure = 567.277147
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1600 ...
Using scale from current temperature folder: 1.0412500000000011
==============================
Iteration 1
Current scale = 1.0412500000000011
Pressure = 2602.251102
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1700 ...
Using scale from current temperature folder: 1.0412500000000011
==============================
Iteration 1
Current scale = 1.0412500000000011
Pressure = 5951.719460
New scale = 1.0512500000000011
==============================
Iteration 2
Current scale = 1.0512500000000011
Pressure = -23248.500360
Step reduced to 0.005
New scale = 1.0462500000000012
==============================
Iteration 3
Current scale = 1.0462500000000012
Pressure = -13906.617640
New scale = 1.0412500000000013
==============================
Iteration 4
Current scale = 1.0412500000000013
Pressure = -14135.237454
New scale = 1.0362500000000014
==============================
Iteration 5
Current scale = 1.0362500000000014
Pressure = 23744.102800
Step reduced to 0.0025
New scale = 1.0387500000000014
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/40309e89-8b86-47cd-94a7-11a65a9bfb55/C16B16Hf32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/40309e89-8b86-47cd-94a7-11a65a9bfb55/C16B16Hf32/Dir_lammps/summary.out
Collected 28 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 12
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 | 4 | 0 | 4
3200 | 6 | 2 | 8
3400 | 2 | 2 | 4
3600 | 0 | 8 | 8
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3318.33 K
Uncertainty = 73.18 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3318.1074855370716 73.372804646502530
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 6 2 8
3400 2 2 4
3600 0 8 8
current fit
1 3318.1074855370716 73.372804646502530
possibilities:
current fit
1 3318.3297330790351 73.279580882799181
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 -9.498794 0.127745 996.061089 13.686003 1441.616899 -0.00000040 down 6.570e-09 P1 (1)
1500/1 -9.430406 0.193667 1510.069705 13.864065 -1279.932660 0.00000010 up 3.470e-08 P1 (1)
2000/1 -9.348670 0.259754 2025.364415 14.008537 6250.689897 -0.00000258 down 6.570e-08 P1 (1)
2800/1 -9.176011 0.358831 2797.895975 14.568379 -9406.537221 -0.00000451 down 5.640e-08 P1 (1)
2800/2 -9.134818 0.358857 2798.095220 14.679491 -1485.316448 0.00000248 up 2.450e-07 P1 (1)
2800/3 -9.236406 0.359297 2801.531430 14.302082 10736.658626 -0.00000575 down 1.660e-08 P1 (1)
2800/4 -9.168273 0.356805 2782.097805 14.636216 -5375.449430 0.00000036 up 2.320e-08 P1 (1)
3200/1 -8.882012 0.411536 3208.851580 15.123776 1613.525796 0.00002009 up 9.190e-06 P1 (1)
3200/2 -9.057814 0.406662 3170.843185 14.943588 -4654.822315 -0.00000466 down 6.730e-07 P1 (1)
3200/3 -9.047253 0.420321 3277.345640 14.907132 -2002.711979 -0.00000107 down 1.160e-07 P1 (1)
3200/4 -8.990519 0.412272 3214.587705 14.967344 -957.308683 0.00000257 up 3.180e-06 P1 (1)
3200/5 -8.901927 0.411344 3207.354815 15.223719 -1288.644380 0.00001273 up 1.920e-06 P1 (1)
3200/6 -9.024996 0.405267 3159.970145 14.971920 3288.046874 0.00000109 up 8.680e-08 P1 (1)
3200/7 -9.022556 0.412419 3215.731410 14.845229 229.600048 0.00000160 up 9.000e-07 P1 (1)
3200/8 -9.015295 0.402336 3137.112230 14.889060 -5901.681115 0.00001127 up 2.270e-06 P1 (1)
3400/1 -8.707000 0.430359 3355.614570 15.497879 6627.132365 0.00002874 up 1.670e-05 P1 (1)
3400/2 -8.915473 0.430385 3355.819830 15.181986 150.033873 0.00001574 up 7.320e-07 P1 (1)
3400/3 -8.812961 0.428354 3339.983170 15.295643 12374.577065 0.00002344 up 1.170e-05 P1 (1)
3400/4 -8.918158 0.436464 3403.220945 15.144689 -2612.596883 0.00000555 up 1.310e-07 P1 (1)
3600/1 -8.592475 0.453177 3533.537380 15.955392 5221.694119 0.00003071 up 4.970e-05 P1 (1)
3600/2 -8.592987 0.457597 3567.996705 15.891908 5925.310184 0.00003472 up 3.840e-05 P1 (1)
3600/3 -8.561319 0.458446 3574.615815 15.979472 3774.413501 0.00002827 up 1.870e-05 P1 (1)
3600/4 -8.563182 0.457549 3567.624460 16.004061 3483.750007 0.00002149 up 5.340e-05 P1 (1)
3600/5 -8.598405 0.456154 3556.746890 15.922156 2271.282723 0.00002641 up 6.840e-05 P1 (1)
3600/6 -8.591682 0.463203 3611.710920 16.058175 -2664.341512 0.00001349 up 5.160e-05 P1 (1)
3600/7 -8.589405 0.461059 3594.996675 15.817475 7866.743044 0.00003116 up 3.140e-05 P1 (1)
3600/8 -8.693559 0.461723 3600.174065 15.599384 7901.822712 0.00001826 up 2.530e-05 P1 (1)
500/1 -9.582711 0.064303 501.387671 13.427113 1651.329391 -0.00000003 down 2.350e-09 Pmm2 (25)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/40309e89-8b86-47cd-94a7-11a65a9bfb55/C16B16Hf32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/40309e89-8b86-47cd-94a7-11a65a9bfb55/C16B16Hf32/Dir_lammps/summary.out
Collected 28 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 12
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 | 4 | 0 | 4
3200 | 6 | 2 | 8
3400 | 2 | 2 | 4
3600 | 0 | 8 | 8
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3318.00 K
Uncertainty = 73.40 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/40309e89-8b86-47cd-94a7-11a65a9bfb55/C16B16Hf32/Dir_lammps/cost_table.out
Collected 105 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 28
Total log files (incl. subruns) = 105
Total wall time = 10:35:16
Total seconds = 38116
Total GPU hours = 10.59
====================================
title 1. 0.000000000 0.000000000 -9.425732000 0.000000000 -9.425732000 0.000000000 -9.425732000 0.000000000 0.000000000 C B Hf 16 16 32 Cartesian -7.069299000 -7.069299000 -7.069299000 C -7.069299000 -9.425732000 -9.425732000 C -7.069299000 -2.356433000 -7.069299000 C -7.069299000 -7.069299000 -2.356433000 C -4.712866000 -7.069299000 -9.425732000 C -9.425732000 -7.069299000 -9.425732000 C -4.712866000 -9.425732000 -2.356433000 C -4.712866000 -2.356433000 -9.425732000 C -2.356433000 -9.425732000 -4.712866000 C -2.356433000 -4.712866000 -9.425732000 C -9.425732000 -9.425732000 -2.356433000 C -9.425732000 -2.356433000 -9.425732000 C -7.069299000 -4.712866000 -4.712866000 C -7.069299000 -2.356433000 -2.356433000 C -4.712866000 -4.712866000 -2.356433000 C -9.425732000 -4.712866000 -2.356433000 C -7.069299000 -9.425732000 -4.712866000 N -4.712866000 -9.425732000 -7.069299000 N -9.425732000 -9.425732000 -7.069299000 N -7.069299000 -4.712866000 -9.425732000 N -2.356433000 -9.425732000 -9.425732000 N -4.712866000 -4.712866000 -7.069299000 N -4.712866000 -7.069299000 -4.712866000 N -2.356433000 -7.069299000 -7.069299000 N -2.356433000 -2.356433000 -7.069299000 N -2.356433000 -7.069299000 -2.356433000 N -9.425732000 -4.712866000 -7.069299000 N -9.425732000 -7.069299000 -4.712866000 N -4.712866000 -2.356433000 -4.712866000 N -2.356433000 -4.712866000 -4.712866000 N -2.356433000 -2.356433000 -2.356433000 N -9.425732000 -2.356433000 -4.712866000 N -7.069299000 -9.425732000 -7.069299000 Zr -7.069299000 -7.069299000 -9.425732000 Zr -4.712866000 -9.425732000 -9.425732000 Zr -4.712866000 -7.069299000 -7.069299000 Zr -2.356433000 -9.425732000 -7.069299000 Zr -2.356433000 -7.069299000 -9.425732000 Zr -9.425732000 -9.425732000 -9.425732000 Zr -9.425732000 -7.069299000 -7.069299000 Zr -7.069299000 -4.712866000 -7.069299000 Zr -7.069299000 -2.356433000 -9.425732000 Zr -4.712866000 -4.712866000 -9.425732000 Zr -4.712866000 -2.356433000 -7.069299000 Zr -2.356433000 -4.712866000 -7.069299000 Zr -2.356433000 -2.356433000 -9.425732000 Zr -9.425732000 -4.712866000 -9.425732000 Zr -9.425732000 -2.356433000 -7.069299000 Zr -7.069299000 -9.425732000 -2.356433000 Zr -7.069299000 -7.069299000 -4.712866000 Zr -4.712866000 -9.425732000 -4.712866000 Zr -4.712866000 -7.069299000 -2.356433000 Zr -2.356433000 -9.425732000 -2.356433000 Zr -2.356433000 -7.069299000 -4.712866000 Zr -9.425732000 -9.425732000 -4.712866000 Zr -9.425732000 -7.069299000 -2.356433000 Zr -7.069299000 -4.712866000 -2.356433000 Zr -7.069299000 -2.356433000 -4.712866000 Zr -4.712866000 -4.712866000 -4.712866000 Zr -4.712866000 -2.356433000 -2.356433000 Zr -2.356433000 -4.712866000 -2.356433000 Zr -2.356433000 -2.356433000 -4.712866000 Zr -9.425732000 -4.712866000 -4.712866000 Zr -9.425732000 -2.356433000 -2.356433000 Zr
No output files have been received yet.