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: 28 4 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: 28 4 32 total: 64
POSCAR_STRCT atoms = 64
Accepted radius = 11 with 64 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/Dir_lammps
['N', 'C', 'Zr']
elements: ['N', 'C', 'Zr']
counts: [28, 4, 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 = -16035.958860
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 12487.593340
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = -1891.081470
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9974999999999999
==============================
Iteration 1
Current scale = 0.9974999999999999
Pressure = 21540.246800
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -36595.833600
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = -8769.672260
New scale = 0.9974999999999999
==============================
Iteration 4
Current scale = 0.9974999999999999
Pressure = 21540.245070
Step reduced to 0.0025
New scale = 0.9999999999999999
==============================
Iteration 5
Current scale = 0.9999999999999999
Pressure = 6285.634760
New scale = 1.0025
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0025
==============================
Iteration 1
Current scale = 1.0025
Pressure = 17476.640700
New scale = 1.0125
==============================
Iteration 2
Current scale = 1.0125
Pressure = -38374.211200
Step reduced to 0.005
New scale = 1.0075
==============================
Iteration 3
Current scale = 1.0075
Pressure = -12682.456600
New scale = 1.0025000000000002
==============================
Iteration 4
Current scale = 1.0025000000000002
Pressure = 17476.594800
Step reduced to 0.0025
New scale = 1.0050000000000001
==============================
Iteration 5
Current scale = 1.0050000000000001
Pressure = 2692.257748
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 24892.885900
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -24221.361820
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = -5.507493
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/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 = 6618.60 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6623.1472284174079
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2800.0 K
2800, 2800, 1
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1000 ...
Using closest available scale or default: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 39492.521800
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = -11613.040904
Step reduced to 0.005
New scale = 1.0150000000000003
==============================
Iteration 3
Current scale = 1.0150000000000003
Pressure = 13600.076470
Step reduced to 0.0025
New scale = 1.0175000000000003
==============================
Iteration 4
Current scale = 1.0175000000000003
Pressure = 1080.166670
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/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 = 9712.20 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9728.1229409978114
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: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 39953.519000
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = 7935.764320
New scale = 1.0375000000000003
==============================
Iteration 3
Current scale = 1.0375000000000003
Pressure = -28260.963530
Step reduced to 0.005
New scale = 1.0325000000000004
==============================
Iteration 4
Current scale = 1.0325000000000004
Pressure = -20405.298750
New scale = 1.0275000000000005
==============================
Iteration 5
Current scale = 1.0275000000000005
Pressure = 7790.425670
Step reduced to 0.0025
New scale = 1.0300000000000005
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
3600 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3687.32 K
Uncertainty = 12762.11 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12783.983417614172
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4400.0 K
4400, 4400, 1
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1000 ...
Using closest available scale or default: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 44984.788600
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = 10347.787869
New scale = 1.0500000000000005
==============================
Iteration 3
Current scale = 1.0500000000000005
Pressure = -14653.041003
Step reduced to 0.005
New scale = 1.0450000000000006
==============================
Iteration 4
Current scale = 1.0450000000000006
Pressure = -12296.569400
New scale = 1.0400000000000007
==============================
Iteration 5
Current scale = 1.0400000000000007
Pressure = 23726.002900
Step reduced to 0.0025
New scale = 1.0425000000000006
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 7
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
3600 | 1 | 0 | 1
4400 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4570.87 K
Uncertainty = 15675.65 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4570.8739907999998 15705.111150788791
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 5200.0 K
5200, 5200, 1
Adaptive temp step = 100
5200
Start running job (temp, id) 5200 1000 ...
Using closest available scale or default: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = 40793.523400
New scale = 1.0525000000000007
==============================
Iteration 2
Current scale = 1.0525000000000007
Pressure = 12749.933000
New scale = 1.0625000000000007
==============================
Iteration 3
Current scale = 1.0625000000000007
Pressure = -10521.146120
Step reduced to 0.005
New scale = 1.0575000000000008
==============================
Iteration 4
Current scale = 1.0575000000000008
Pressure = 20893.417670
Step reduced to 0.0025
New scale = 1.0600000000000007
==============================
Iteration 5
Current scale = 1.0600000000000007
Pressure = 7643.810640
New scale = 1.0625000000000007
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 7
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 | 1 | 0 | 1
4400 | 1 | 0 | 1
5200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4558.44 K
Uncertainty = 20858.81 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4558.4358247529999 20805.488135143030
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 1 0 1
5200 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4800.0000000000000 K
4800, 4800, 1
Adaptive temp step = 100
4800
Start running job (temp, id) 4800 1000 ...
Using closest available scale or default: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = -5958.294960
Step reduced to 0.005
New scale = 1.0375000000000008
==============================
Iteration 2
Current scale = 1.0375000000000008
Pressure = 18829.565100
Step reduced to 0.0025
New scale = 1.0400000000000007
==============================
Iteration 3
Current scale = 1.0400000000000007
Pressure = 21417.758410
New scale = 1.0425000000000006
==============================
Iteration 4
Current scale = 1.0425000000000006
Pressure = 7994.813200
New scale = 1.0450000000000006
==============================
Iteration 5
Current scale = 1.0450000000000006
Pressure = 9287.633700
New scale = 1.0475000000000005
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/Dir_lammps/summary.out
Collected 9 folders
Wrote phase_pred.csv
Label counts:
solid = 8
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 | 1 | 0 | 1
4400 | 1 | 0 | 1
4800 | 1 | 0 | 1
5200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 5007.34 K
Uncertainty = 19556.69 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 5007.3375123999995 19600.184620818116
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 1 0 1
4800 1 0 1
5200 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4800.0000000000000 K
next job: 4 MD duplicate(s) at 5200.0000000000000 K
4800, 4800, 4
Adaptive temp step = 100
4800
Start running job (temp, id) 4800 1100 ...
Using scale from current temperature folder: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = 12503.834574
New scale = 1.0575000000000006
==============================
Iteration 2
Current scale = 1.0575000000000006
Pressure = -8366.045670
Step reduced to 0.005
New scale = 1.0525000000000007
==============================
Iteration 3
Current scale = 1.0525000000000007
Pressure = 6531.644830
Step reduced to 0.0025
New scale = 1.0550000000000006
==============================
Iteration 4
Current scale = 1.0550000000000006
Pressure = -9274.673230
Step reduced to 0.00125
New scale = 1.0537500000000006
==============================
Iteration 5
Current scale = 1.0537500000000006
Pressure = -1371.118560
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4800 1200 ...
Using scale from current temperature folder: 1.0537500000000006
==============================
Iteration 1
Current scale = 1.0537500000000006
Pressure = 2565.113070
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4800 1300 ...
Using scale from current temperature folder: 1.0537500000000006
==============================
Iteration 1
Current scale = 1.0537500000000006
Pressure = 10297.451273
New scale = 1.0637500000000006
==============================
Iteration 2
Current scale = 1.0637500000000006
Pressure = 6774.760590
New scale = 1.0737500000000006
==============================
Iteration 3
Current scale = 1.0737500000000006
Pressure = -12101.894900
Step reduced to 0.005
New scale = 1.0687500000000008
==============================
Iteration 4
Current scale = 1.0687500000000008
Pressure = 26549.366600
Step reduced to 0.0025
New scale = 1.0712500000000007
==============================
Iteration 5
Current scale = 1.0712500000000007
Pressure = 132.091750
Converged!
Now running full trajectory...
Completed!
==============================
5200, 5200, 4
Adaptive temp step = 100
5200
Start running job (temp, id) 5200 1100 ...
Using scale from current temperature folder: 1.0625000000000007
==============================
Iteration 1
Current scale = 1.0625000000000007
Pressure = -1246.095610
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 5200 1200 ...
Using scale from current temperature folder: 1.0625000000000007
==============================
Iteration 1
Current scale = 1.0625000000000007
Pressure = 10514.923160
New scale = 1.0725000000000007
==============================
Iteration 2
Current scale = 1.0725000000000007
Pressure = 25206.322100
New scale = 1.0825000000000007
==============================
Iteration 3
Current scale = 1.0825000000000007
Pressure = 29108.121100
New scale = 1.0925000000000007
==============================
Iteration 4
Current scale = 1.0925000000000007
Pressure = 17617.294500
New scale = 1.1025000000000007
==============================
Iteration 5
Current scale = 1.1025000000000007
Pressure = 3677.406270
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 5200 1300 ...
Using scale from current temperature folder: 1.1025000000000007
==============================
Iteration 1
Current scale = 1.1025000000000007
Pressure = 6221.069700
New scale = 1.1125000000000007
==============================
Iteration 2
Current scale = 1.1125000000000007
Pressure = -16676.590220
Step reduced to 0.005
New scale = 1.1075000000000008
==============================
Iteration 3
Current scale = 1.1075000000000008
Pressure = -2059.104100
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4400 | 1 | 0 | 1
4800 | 1 | 3 | 4
5200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4521.38 K
Uncertainty = 396.01 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4522.7850881117938 393.58336939737040
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 1 0 1
4800 1 3 4
5200 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4800.0000000000000 K
next job: 4 MD duplicate(s) at 4800.0000000000000 K
next job: 4 MD duplicate(s) at 5200.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4800.0000000000000 K
4400, 4400, 4
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1100 ...
Using scale from current temperature folder: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = 16144.499800
New scale = 1.0525000000000007
==============================
Iteration 2
Current scale = 1.0525000000000007
Pressure = -10506.677292
Step reduced to 0.005
New scale = 1.0475000000000008
==============================
Iteration 3
Current scale = 1.0475000000000008
Pressure = -5263.919130
New scale = 1.0425000000000009
==============================
Iteration 4
Current scale = 1.0425000000000009
Pressure = 6960.451920
Step reduced to 0.0025
New scale = 1.0450000000000008
==============================
Iteration 5
Current scale = 1.0450000000000008
Pressure = -11112.393050
Step reduced to 0.00125
New scale = 1.0437500000000008
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1200 ...
Using scale from current temperature folder: 1.0437500000000008
==============================
Iteration 1
Current scale = 1.0437500000000008
Pressure = -466.778620
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1300 ...
Using scale from current temperature folder: 1.0437500000000008
==============================
Iteration 1
Current scale = 1.0437500000000008
Pressure = 16683.335412
New scale = 1.0537500000000009
==============================
Iteration 2
Current scale = 1.0537500000000009
Pressure = -12470.275683
Step reduced to 0.005
New scale = 1.048750000000001
==============================
Iteration 3
Current scale = 1.048750000000001
Pressure = 11102.747200
Step reduced to 0.0025
New scale = 1.051250000000001
==============================
Iteration 4
Current scale = 1.051250000000001
Pressure = -10486.494015
Step reduced to 0.00125
New scale = 1.050000000000001
==============================
Iteration 5
Current scale = 1.050000000000001
Pressure = -3499.105820
Converged!
Now running full trajectory...
Completed!
==============================
4800, 4800, 4
Adaptive temp step = 100
4800
4800, 4800, 4
Adaptive temp step = 100
4800
5200, 5200, 4
Adaptive temp step = 100
5200
4400, 4400, 4
Adaptive temp step = 100
4400
4800, 4800, 4
Adaptive temp step = 100
4800
Wrote /projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4400 | 4 | 0 | 4
4800 | 1 | 3 | 4
5200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4716.10 K
Uncertainty = 116.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4716.3143404640750 116.82405478464409
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 4 0 4
4800 1 3 4
5200 0 4 4
current fit
1 4716.3143404640750 116.82405478464409
possibilities:
current fit
0 4716.3143404640750 116.82405478464409
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 -9.960636 0.130486 1017.430467 12.755217 -3371.365125 -0.00000003 down 1.270e-08
1500/1 -9.894061 0.194890 1519.609410 12.907711 1078.966540 -0.00000120 down 2.780e-09
2000/1 -9.822571 0.259526 2023.592955 13.097940 -565.789773 -0.00000077 down 4.860e-09
2800/1 -9.698854 0.364451 2841.719500 13.462597 -2703.601188 -0.00000260 down 2.720e-08
3600/1 -9.564354 0.468166 3650.406215 13.826257 2658.050035 -0.00000141 down 1.030e-07
4400/1 -9.365151 0.566064 4413.740755 14.467788 -1497.748431 -0.00000007 down 9.110e-08
4400/2 -9.295635 0.578982 4514.471085 14.723063 -3919.886855 0.00000416 up 1.010e-09
4400/3 -9.299502 0.574598 4480.283915 14.774628 -12845.294560 0.00000220 up 2.160e-07
4400/4 -9.259506 0.557191 4344.561790 14.806239 -2625.575146 -0.00000098 down 8.570e-08
4800/1 -9.134007 0.612009 4771.986120 15.191415 8992.328627 0.00002004 up 4.180e-07
4800/2 -8.745687 0.602218 4695.645320 15.993317 79955.020700 0.00007447 up 7.130e-05
4800/3 -8.784808 0.592040 4616.282855 15.910648 74214.966150 0.00007289 up 6.240e-05
4800/4 -8.672359 0.604557 4713.883450 17.400992 26340.215390 0.00001721 up 1.360e-04
500/1 -10.024976 0.064499 502.913641 12.565803 1209.825388 -0.00000017 down 6.480e-10
5200/1 -8.619801 0.671032 5232.209810 17.205206 35956.183650 0.00002654 up 1.010e-04
5200/2 -8.571089 0.649250 5062.368145 17.618411 32916.328165 0.00002059 up 1.880e-04
5200/3 -8.543371 0.663996 5177.342395 18.395572 24229.444575 0.00001394 up 1.620e-04
5200/4 -8.553125 0.669225 5218.113235 18.507671 12168.693805 0.00000952 up 1.590e-04
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4400 | 4 | 0 | 4
4800 | 1 | 3 | 4
5200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4716.24 K
Uncertainty = 116.21 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/Dir_lammps/cost_table.out
Collected 89 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 18
Total log files (incl. subruns) = 89
Total wall time = 10:17:02
Total seconds = 37022
Total GPU hours = 10.28
====================================
/projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/Dir_lammps
['N', 'C', 'Zr']
elements: ['N', 'C', 'Zr']
counts: [28, 4, 32]
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4400 | 4 | 0 | 4
4800 | 1 | 3 | 4
5200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4715.61 K
Uncertainty = 116.59 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4716.2246260771853 117.54573232605790
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 4 0 4
4800 1 3 4
5200 0 4 4
current fit
1 4716.2246260771853 117.54573232605790
possibilities:
current fit
0 4716.2246260771853 117.54573232605790
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4800.0000000000000 K
next job: 4 MD duplicate(s) at 4800.0000000000000 K
next job: 4 MD duplicate(s) at 5200.0000000000000 K
next job: 4 MD duplicate(s) at 4600.0000000000000 K
next job: 8 MD duplicate(s) at 4800.0000000000000 K
4400, 4400, 4
Adaptive temp step = 100
4400
4800, 4800, 4
Adaptive temp step = 100
4800
4800, 4800, 4
Adaptive temp step = 100
4800
5200, 5200, 4
Adaptive temp step = 100
5200
4600, 4600, 4
Adaptive temp step = 100
4600
Start running job (temp, id) 4600 1000 ...
Using closest available scale or default: 1.050000000000001
==============================
Iteration 1
Current scale = 1.050000000000001
Pressure = -20084.474860
Step reduced to 0.005
New scale = 1.045000000000001
==============================
Iteration 2
Current scale = 1.045000000000001
Pressure = -4254.819436
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4600 1100 ...
Using scale from current temperature folder: 1.045000000000001
==============================
Iteration 1
Current scale = 1.045000000000001
Pressure = -619.721120
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4600 1200 ...
Using scale from current temperature folder: 1.045000000000001
==============================
Iteration 1
Current scale = 1.045000000000001
Pressure = 19244.827030
New scale = 1.055000000000001
==============================
Iteration 2
Current scale = 1.055000000000001
Pressure = 18688.964260
New scale = 1.065000000000001
==============================
Iteration 3
Current scale = 1.065000000000001
Pressure = -37230.065200
Step reduced to 0.005
New scale = 1.0600000000000012
==============================
Iteration 4
Current scale = 1.0600000000000012
Pressure = -24008.675380
New scale = 1.0550000000000013
==============================
Iteration 5
Current scale = 1.0550000000000013
Pressure = -17561.383230
New scale = 1.0500000000000014
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4600 1300 ...
Using scale from current temperature folder: 1.0500000000000014
==============================
Iteration 1
Current scale = 1.0500000000000014
Pressure = -17951.486741
Step reduced to 0.005
New scale = 1.0450000000000015
==============================
Iteration 2
Current scale = 1.0450000000000015
Pressure = -5257.970315
New scale = 1.0400000000000016
==============================
Iteration 3
Current scale = 1.0400000000000016
Pressure = 20794.877230
Step reduced to 0.0025
New scale = 1.0425000000000015
==============================
Iteration 4
Current scale = 1.0425000000000015
Pressure = 17750.624800
New scale = 1.0450000000000015
==============================
Iteration 5
Current scale = 1.0450000000000015
Pressure = 35979.847700
New scale = 1.0475000000000014
Now running full trajectory...
Completed!
==============================
4800, 4800, 8
Adaptive temp step = 100
4800
Start running job (temp, id) 4800 1400 ...
Using scale from current temperature folder: 1.0712500000000007
==============================
Iteration 1
Current scale = 1.0712500000000007
Pressure = 7163.446260
New scale = 1.0812500000000007
==============================
Iteration 2
Current scale = 1.0812500000000007
Pressure = -283.443559
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4800 1500 ...
Using scale from current temperature folder: 1.0812500000000007
==============================
Iteration 1
Current scale = 1.0812500000000007
Pressure = -11592.836760
Step reduced to 0.005
New scale = 1.0762500000000008
==============================
Iteration 2
Current scale = 1.0762500000000008
Pressure = -16881.412180
New scale = 1.071250000000001
==============================
Iteration 3
Current scale = 1.071250000000001
Pressure = -23263.280248
New scale = 1.066250000000001
==============================
Iteration 4
Current scale = 1.066250000000001
Pressure = -33835.088080
New scale = 1.0612500000000011
==============================
Iteration 5
Current scale = 1.0612500000000011
Pressure = -21552.077970
New scale = 1.0562500000000012
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4800 1600 ...
Using scale from current temperature folder: 1.0562500000000012
==============================
Iteration 1
Current scale = 1.0562500000000012
Pressure = 25424.042500
New scale = 1.0662500000000013
==============================
Iteration 2
Current scale = 1.0662500000000013
Pressure = -15452.575667
Step reduced to 0.005
New scale = 1.0612500000000014
==============================
Iteration 3
Current scale = 1.0612500000000014
Pressure = -30335.882480
New scale = 1.0562500000000015
==============================
Iteration 4
Current scale = 1.0562500000000015
Pressure = 7126.851394
Step reduced to 0.0025
New scale = 1.0587500000000014
==============================
Iteration 5
Current scale = 1.0587500000000014
Pressure = 2244.247640
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4800 1700 ...
Using scale from current temperature folder: 1.0587500000000014
==============================
Iteration 1
Current scale = 1.0587500000000014
Pressure = -16944.013580
Step reduced to 0.005
New scale = 1.0537500000000015
==============================
Iteration 2
Current scale = 1.0537500000000015
Pressure = 25454.500800
Step reduced to 0.0025
New scale = 1.0562500000000015
==============================
Iteration 3
Current scale = 1.0562500000000015
Pressure = 3105.261590
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/Dir_lammps/summary.out
Collected 26 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 11
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 | 1 | 0 | 1
4400 | 4 | 0 | 4
4600 | 4 | 0 | 4
4800 | 1 | 7 | 8
5200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4736.35 K
Uncertainty = 45.51 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4736.1113429460856 45.501176448005786
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 4 0 4
4600 4 0 4
4800 1 7 8
5200 0 4 4
current fit
1 4736.1113429460856 45.501176448005786
possibilities:
current fit
0 4736.1113429460856 45.501176448005786
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 -9.960636 0.130486 1017.430467 12.755217 -3371.365125 -0.00000003 down 1.270e-08
1500/1 -9.894061 0.194890 1519.609410 12.907711 1078.966540 -0.00000120 down 2.780e-09
2000/1 -9.822571 0.259526 2023.592955 13.097940 -565.789773 -0.00000077 down 4.860e-09
2800/1 -9.698854 0.364451 2841.719500 13.462597 -2703.601188 -0.00000260 down 2.720e-08
3600/1 -9.564354 0.468166 3650.406215 13.826257 2658.050035 -0.00000141 down 1.030e-07
4400/1 -9.365151 0.566064 4413.740755 14.467788 -1497.748431 -0.00000007 down 9.110e-08
4400/2 -9.295635 0.578982 4514.471085 14.723063 -3919.886855 0.00000416 up 1.010e-09
4400/3 -9.299502 0.574598 4480.283915 14.774628 -12845.294560 0.00000220 up 2.160e-07
4400/4 -9.259506 0.557191 4344.561790 14.806239 -2625.575146 -0.00000098 down 8.570e-08
4600/1 -9.232634 0.579467 4518.248375 14.784135 11876.592123 0.00001393 up 4.910e-07
4600/2 -9.301289 0.594342 4634.236685 14.704814 -1563.355833 0.00000492 up 2.920e-08
4600/3 -9.206926 0.592844 4622.554690 15.077911 -6564.530586 0.00000516 up 2.900e-07
4600/4 -9.188288 0.583125 4546.770330 15.139696 -5274.359610 0.00000601 up 4.030e-07
4800/1 -9.134007 0.612009 4771.986120 15.191415 8992.328627 0.00002004 up 4.180e-07
4800/2 -8.745687 0.602218 4695.645320 15.993317 79955.020700 0.00007447 up 7.130e-05
4800/3 -8.784808 0.592040 4616.282855 15.910648 74214.966150 0.00007289 up 6.240e-05
4800/4 -8.672359 0.604557 4713.883450 17.400992 26340.215390 0.00001721 up 1.360e-04
4800/5 -8.642422 0.612104 4772.732495 17.745986 24497.580675 0.00001049 up 1.400e-04
4800/6 -8.690794 0.607540 4737.145815 17.097109 32011.568922 0.00002501 up 1.700e-04
4800/7 -8.691438 0.595449 4642.868340 16.789638 50024.731150 0.00005099 up 6.470e-05
4800/8 -8.931168 0.599643 4675.570500 15.479348 51330.132000 0.00005432 up 1.520e-05
500/1 -10.024976 0.064499 502.913641 12.565803 1209.825388 -0.00000017 down 6.480e-10
5200/1 -8.619801 0.671032 5232.209810 17.205206 35956.183650 0.00002654 up 1.010e-04
5200/2 -8.571089 0.649250 5062.368145 17.618411 32916.328165 0.00002059 up 1.880e-04
5200/3 -8.543371 0.663996 5177.342395 18.395572 24229.444575 0.00001394 up 1.620e-04
5200/4 -8.553125 0.669225 5218.113235 18.507671 12168.693805 0.00000952 up 1.590e-04
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/Dir_lammps/summary.out
Collected 26 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 11
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 | 1 | 0 | 1
4400 | 4 | 0 | 4
4600 | 4 | 0 | 4
4800 | 1 | 7 | 8
5200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4736.28 K
Uncertainty = 45.48 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/Dir_lammps/cost_table.out
Collected 125 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 26
Total log files (incl. subruns) = 125
Total wall time = 15:37:15
Total seconds = 56235
Total GPU hours = 15.62
====================================
title 1. 0.000000000 0.000000000 -9.425732000 0.000000000 -9.425732000 0.000000000 -9.425732000 0.000000000 0.000000000 N C Zr 28 4 32 Cartesian -7.069299000 -7.069299000 -7.069299000 -7.069299000 -9.425732000 -9.425732000 -7.069299000 -2.356433000 -7.069299000 -7.069299000 -9.425732000 -4.712866000 -4.712866000 -9.425732000 -7.069299000 -7.069299000 -4.712866000 -9.425732000 -7.069299000 -7.069299000 -2.356433000 -4.712866000 -7.069299000 -9.425732000 -9.425732000 -7.069299000 -9.425732000 -4.712866000 -9.425732000 -2.356433000 -2.356433000 -9.425732000 -9.425732000 -4.712866000 -4.712866000 -7.069299000 -4.712866000 -7.069299000 -4.712866000 -2.356433000 -9.425732000 -4.712866000 -2.356433000 -4.712866000 -9.425732000 -2.356433000 -7.069299000 -2.356433000 -9.425732000 -9.425732000 -2.356433000 -9.425732000 -2.356433000 -9.425732000 -9.425732000 -4.712866000 -7.069299000 -9.425732000 -7.069299000 -4.712866000 -7.069299000 -4.712866000 -4.712866000 -7.069299000 -2.356433000 -2.356433000 -4.712866000 -4.712866000 -2.356433000 -4.712866000 -2.356433000 -4.712866000 -2.356433000 -4.712866000 -4.712866000 -2.356433000 -2.356433000 -2.356433000 -9.425732000 -4.712866000 -2.356433000 -9.425732000 -2.356433000 -4.712866000 -9.425732000 -9.425732000 -7.069299000 -4.712866000 -2.356433000 -9.425732000 -2.356433000 -7.069299000 -7.069299000 -2.356433000 -2.356433000 -7.069299000 -7.069299000 -9.425732000 -7.069299000 -7.069299000 -7.069299000 -9.425732000 -4.712866000 -9.425732000 -9.425732000 -4.712866000 -7.069299000 -7.069299000 -2.356433000 -9.425732000 -7.069299000 -2.356433000 -7.069299000 -9.425732000 -9.425732000 -9.425732000 -9.425732000 -9.425732000 -7.069299000 -7.069299000 -7.069299000 -4.712866000 -7.069299000 -7.069299000 -2.356433000 -9.425732000 -4.712866000 -4.712866000 -9.425732000 -4.712866000 -2.356433000 -7.069299000 -2.356433000 -4.712866000 -7.069299000 -2.356433000 -2.356433000 -9.425732000 -9.425732000 -4.712866000 -9.425732000 -9.425732000 -2.356433000 -7.069299000 -7.069299000 -9.425732000 -2.356433000 -7.069299000 -7.069299000 -4.712866000 -4.712866000 -9.425732000 -4.712866000 -4.712866000 -7.069299000 -2.356433000 -2.356433000 -9.425732000 -2.356433000 -2.356433000 -7.069299000 -4.712866000 -9.425732000 -9.425732000 -4.712866000 -9.425732000 -7.069299000 -2.356433000 -7.069299000 -4.712866000 -2.356433000 -7.069299000 -2.356433000 -4.712866000 -4.712866000 -4.712866000 -4.712866000 -4.712866000 -2.356433000 -2.356433000 -2.356433000 -4.712866000 -2.356433000 -2.356433000 -2.356433000 -4.712866000 -9.425732000 -4.712866000 -4.712866000 -9.425732000 -2.356433000 -2.356433000
No output files have been received yet.