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:
2.4978715566915902E-002 2.2459344522505500E-002 -9.4474398038316387
9.4290200569705682 -4.2127057438014004E-003 -2.5022245235327700E-002
4.2328926770813001E-003 -9.4338622482560996 2.2416436009568400E-002
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
9.447 9.429 9.434 89.949 90.272 89.697
In UNIT-cell, number of atoms: 27 32 total: 59
Inverse Matrix is:
-2.8101200719876944E-004 0.10605632574508563 -4.8028625624800672E-005
-2.5164370157141773E-004 4.8253131444514223E-005 -0.10600174443014483
-0.10585012361401974 2.8052409791351192E-004 -2.5212432584706217E-004
In SUPER-cell, number of atoms: 27 32 total: 59
POSCAR_STRCT atoms = 59
Accepted radius = 11 with 59 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps
['C', 'Zr']
elements: ['C', 'Zr']
counts: [27, 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 = -4879.501310
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 = 13238.418040
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -31779.460600
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -10296.205470
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 13238.418970
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 961.645750
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 21291.044310
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -24122.297160
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = -1429.996860
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 17764.636580
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = -23406.713970
Step reduced to 0.005
New scale = 1.0125000000000004
==============================
Iteration 3
Current scale = 1.0125000000000004
Pressure = -4432.902830
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/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 = 6619.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6631.4573900340638
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: 1.0125000000000004
==============================
Iteration 1
Current scale = 1.0125000000000004
Pressure = 25193.551700
New scale = 1.0225000000000004
==============================
Iteration 2
Current scale = 1.0225000000000004
Pressure = -14593.399500
Step reduced to 0.005
New scale = 1.0175000000000005
==============================
Iteration 3
Current scale = 1.0175000000000005
Pressure = 4120.681160
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/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 = 9744.21 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9711.5086267292063
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: 1.0175000000000005
==============================
Iteration 1
Current scale = 1.0175000000000005
Pressure = 21112.708300
New scale = 1.0275000000000005
==============================
Iteration 2
Current scale = 1.0275000000000005
Pressure = -18624.299210
Step reduced to 0.005
New scale = 1.0225000000000006
==============================
Iteration 3
Current scale = 1.0225000000000006
Pressure = -2938.379328
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/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 = 12776.38 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12745.518805461203
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: 1.0225000000000006
==============================
Iteration 1
Current scale = 1.0225000000000006
Pressure = 28348.566300
New scale = 1.0325000000000006
==============================
Iteration 2
Current scale = 1.0325000000000006
Pressure = -2745.368296
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/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 = 15697.91 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4570.8739907999998 15692.465706762792
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: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = 70177.329620
New scale = 1.0425000000000006
==============================
Iteration 2
Current scale = 1.0425000000000006
Pressure = 44745.665000
New scale = 1.0525000000000007
==============================
Iteration 3
Current scale = 1.0525000000000007
Pressure = 18573.109910
New scale = 1.0625000000000007
==============================
Iteration 4
Current scale = 1.0625000000000007
Pressure = -3509.552520
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/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 = 20833.19 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4558.4358247529999 20833.142244349248
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: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = 49178.506300
New scale = 1.0425000000000006
==============================
Iteration 2
Current scale = 1.0425000000000006
Pressure = 22890.779970
New scale = 1.0525000000000007
==============================
Iteration 3
Current scale = 1.0525000000000007
Pressure = -2524.299830
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.out
Collected 9 folders
Wrote phase_pred.csv
Label counts:
solid = 7
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
3600 | 1 | 0 | 1
4400 | 1 | 0 | 1
4800 | 0 | 1 | 1
5200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4567.15 K
Uncertainty = 20779.39 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4567.1547643079994 20680.490491753710
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 0 1 1
5200 0 1 1
=== 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
4400, 4400, 4
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1100 ...
Using scale from current temperature folder: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = 13524.079380
New scale = 1.0425000000000006
==============================
Iteration 2
Current scale = 1.0425000000000006
Pressure = -16447.963390
Step reduced to 0.005
New scale = 1.0375000000000008
==============================
Iteration 3
Current scale = 1.0375000000000008
Pressure = 903.555010
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1200 ...
Using scale from current temperature folder: 1.0375000000000008
==============================
Iteration 1
Current scale = 1.0375000000000008
Pressure = 7342.043740
New scale = 1.0475000000000008
==============================
Iteration 2
Current scale = 1.0475000000000008
Pressure = -22743.445480
Step reduced to 0.005
New scale = 1.0425000000000009
==============================
Iteration 3
Current scale = 1.0425000000000009
Pressure = -10178.023530
New scale = 1.037500000000001
==============================
Iteration 4
Current scale = 1.037500000000001
Pressure = 11164.769635
Step reduced to 0.0025
New scale = 1.040000000000001
==============================
Iteration 5
Current scale = 1.040000000000001
Pressure = 2937.126290
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1300 ...
Using scale from current temperature folder: 1.040000000000001
==============================
Iteration 1
Current scale = 1.040000000000001
Pressure = -280.779630
Converged!
Now running full trajectory...
Completed!
==============================
4800, 4800, 4
Adaptive temp step = 100
4800
Start running job (temp, id) 4800 1100 ...
Using scale from current temperature folder: 1.0525000000000007
==============================
Iteration 1
Current scale = 1.0525000000000007
Pressure = -3456.389610
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4800 1200 ...
Using scale from current temperature folder: 1.0525000000000007
==============================
Iteration 1
Current scale = 1.0525000000000007
Pressure = 9966.704640
New scale = 1.0625000000000007
==============================
Iteration 2
Current scale = 1.0625000000000007
Pressure = -20134.449560
Step reduced to 0.005
New scale = 1.0575000000000008
==============================
Iteration 3
Current scale = 1.0575000000000008
Pressure = -10398.013784
New scale = 1.0525000000000009
==============================
Iteration 4
Current scale = 1.0525000000000009
Pressure = 2276.072838
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4800 1300 ...
Using scale from current temperature folder: 1.0525000000000009
==============================
Iteration 1
Current scale = 1.0525000000000009
Pressure = -7410.692091
Step reduced to 0.005
New scale = 1.047500000000001
==============================
Iteration 2
Current scale = 1.047500000000001
Pressure = 4938.252614
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 7
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 | 1 | 0 | 1
3600 | 1 | 0 | 1
4400 | 1 | 3 | 4
4800 | 0 | 4 | 4
5200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4020.44 K
Uncertainty = 429.35 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4019.2703519026290 430.49483309178271
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 3 4
4800 0 4 4
5200 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4800.0000000000000 K
next job: 1 MD duplicate(s) at 4000.0000000000000 K
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.040000000000001
==============================
Iteration 1
Current scale = 1.040000000000001
Pressure = -37314.871050
Step reduced to 0.005
New scale = 1.035000000000001
==============================
Iteration 2
Current scale = 1.035000000000001
Pressure = -23431.745910
New scale = 1.0300000000000011
==============================
Iteration 3
Current scale = 1.0300000000000011
Pressure = -7754.769810
New scale = 1.0250000000000012
==============================
Iteration 4
Current scale = 1.0250000000000012
Pressure = 1569.430936
Converged!
Now running full trajectory...
Completed!
==============================
4400, 4400, 4
Adaptive temp step = 100
4400
4800, 4800, 4
Adaptive temp step = 100
4800
4000, 4000, 1
Adaptive temp step = 100
4000
Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 8
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 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 1 | 0 | 1
4400 | 1 | 3 | 4
4800 | 0 | 4 | 4
5200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4186.99 K
Uncertainty = 283.01 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4187.5233383152417 282.05051671188687
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 1 0 1
4400 1 3 4
4800 0 4 4
5200 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
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 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0250000000000012
==============================
Iteration 1
Current scale = 1.0250000000000012
Pressure = 18409.912360
New scale = 1.0350000000000013
==============================
Iteration 2
Current scale = 1.0350000000000013
Pressure = -16478.143290
Step reduced to 0.005
New scale = 1.0300000000000014
==============================
Iteration 3
Current scale = 1.0300000000000014
Pressure = 6919.752330
Step reduced to 0.0025
New scale = 1.0325000000000013
==============================
Iteration 4
Current scale = 1.0325000000000013
Pressure = -6414.202229
Step reduced to 0.00125
New scale = 1.0312500000000013
==============================
Iteration 5
Current scale = 1.0312500000000013
Pressure = -84.620260
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0312500000000013
==============================
Iteration 1
Current scale = 1.0312500000000013
Pressure = -213.905666
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0312500000000013
==============================
Iteration 1
Current scale = 1.0312500000000013
Pressure = 288.255280
Converged!
Now running full trajectory...
Completed!
==============================
4400, 4400, 4
Adaptive temp step = 100
4400
4400, 4400, 4
Adaptive temp step = 100
4400
4800, 4800, 4
Adaptive temp step = 100
4800
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 11
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 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 1 | 3 | 4
4800 | 0 | 4 | 4
5200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4318.43 K
Uncertainty = 106.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4318.1692502325177 107.02658212113616
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 4 0 4
4400 1 3 4
4800 0 4 4
5200 0 1 1
current fit
1 4318.1692502325177 107.02658212113616
possibilities:
current fit
0 4318.1692502325177 107.02658212113616
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 -9.508135 0.124626 972.392344 14.613514 739.096572 0.00000070 up 1.830e-08
1500/1 -9.441172 0.192143 1499.190805 14.791907 -1114.354137 0.00000041 up 2.710e-08
2000/1 -9.371985 0.259668 2026.046380 14.960159 2494.108937 -0.00000323 down 8.400e-09
2800/1 -9.236154 0.357278 2787.644350 15.332437 -1060.687151 0.00000133 up 2.660e-08
3600/1 -9.077656 0.459101 3582.112955 15.839227 -7915.174974 0.00000080 up 7.790e-08
4000/1 -8.972160 0.510575 3983.740490 16.225296 -12948.097885 0.00000336 up 1.450e-07
4000/2 -8.949580 0.509227 3973.219310 16.158140 -986.307430 0.00000177 up 9.660e-08
4000/3 -8.953783 0.512385 3997.866100 16.153600 -5352.264761 0.00000357 up 4.930e-08
4000/4 -8.989374 0.509026 3971.654195 16.058839 -3910.957341 0.00000196 up 4.240e-08
4400/1 -8.727146 0.550459 4294.933185 16.657311 5707.599246 0.00001869 up 5.320e-07
4400/2 -8.570076 0.544806 4250.826390 16.747497 20699.726588 0.00005862 up 1.900e-05
4400/3 -8.298089 0.561038 4377.477065 17.161301 35582.776795 0.00007589 up 9.490e-05
4400/4 -8.399140 0.546541 4264.366905 16.890502 35305.109950 0.00007468 up 2.280e-05
4800/1 -8.142351 0.611829 4773.771405 18.453520 8530.886850 0.00001907 up 1.440e-04
4800/2 -8.176166 0.616606 4811.042095 18.353142 3640.212765 0.00001196 up 1.450e-04
4800/3 -8.159762 0.615231 4800.316800 18.332578 17514.998379 0.00001292 up 1.800e-04
4800/4 -8.148416 0.610547 4763.770210 18.342329 14368.481595 0.00002153 up 1.810e-04
500/1 -9.577373 0.062309 486.161321 14.432334 2500.342104 0.00000021 up 2.810e-09
5200/1 -8.083518 0.670941 5234.991005 18.736486 17106.011428 0.00001618 up 2.560e-04
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 11
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 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 1 | 3 | 4
4800 | 0 | 4 | 4
5200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4318.56 K
Uncertainty = 106.35 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/cost_table.out
Collected 73 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 19
Total log files (incl. subruns) = 73
Total wall time = 7:42:18
Total seconds = 27738
Total GPU hours = 7.71
====================================
/projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps
['C', 'Zr']
elements: ['C', 'Zr']
counts: [27, 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/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 11
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 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 1 | 3 | 4
4800 | 0 | 4 | 4
5200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4318.21 K
Uncertainty = 106.50 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4317.9128495042924 107.02758380681000
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 4 0 4
4400 1 3 4
4800 0 4 4
5200 0 1 1
current fit
1 4317.9128495042924 107.02758380681000
possibilities:
current fit
0 4317.9128495042924 107.02758380681000
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
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 4200.0000000000000 K
next job: 8 MD duplicate(s) at 4400.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
4400, 4400, 4
Adaptive temp step = 100
4400
4800, 4800, 4
Adaptive temp step = 100
4800
4200, 4200, 4
Adaptive temp step = 100
4200
Start running job (temp, id) 4200 1000 ...
Using closest available scale or default: 1.0312500000000013
==============================
Iteration 1
Current scale = 1.0312500000000013
Pressure = 4011.992044
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4200 1100 ...
Using scale from current temperature folder: 1.0312500000000013
==============================
Iteration 1
Current scale = 1.0312500000000013
Pressure = 5870.598250
New scale = 1.0412500000000013
==============================
Iteration 2
Current scale = 1.0412500000000013
Pressure = -26310.819050
Step reduced to 0.005
New scale = 1.0362500000000014
==============================
Iteration 3
Current scale = 1.0362500000000014
Pressure = -12839.938650
New scale = 1.0312500000000016
==============================
Iteration 4
Current scale = 1.0312500000000016
Pressure = 4740.138650
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4200 1200 ...
Using scale from current temperature folder: 1.0312500000000016
==============================
Iteration 1
Current scale = 1.0312500000000016
Pressure = 12471.370000
New scale = 1.0412500000000016
==============================
Iteration 2
Current scale = 1.0412500000000016
Pressure = -20367.115930
Step reduced to 0.005
New scale = 1.0362500000000017
==============================
Iteration 3
Current scale = 1.0362500000000017
Pressure = -2249.945090
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4200 1300 ...
Using scale from current temperature folder: 1.0362500000000017
==============================
Iteration 1
Current scale = 1.0362500000000017
Pressure = 3459.081820
Converged!
Now running full trajectory...
Completed!
==============================
4400, 4400, 8
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1400 ...
Using scale from current temperature folder: 1.040000000000001
==============================
Iteration 1
Current scale = 1.040000000000001
Pressure = 4166.241020
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1500 ...
Using scale from current temperature folder: 1.040000000000001
==============================
Iteration 1
Current scale = 1.040000000000001
Pressure = -11937.781638
Step reduced to 0.005
New scale = 1.035000000000001
==============================
Iteration 2
Current scale = 1.035000000000001
Pressure = 2644.336778
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1600 ...
Using scale from current temperature folder: 1.035000000000001
==============================
Iteration 1
Current scale = 1.035000000000001
Pressure = -4253.941760
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1700 ...
Using scale from current temperature folder: 1.035000000000001
==============================
Iteration 1
Current scale = 1.035000000000001
Pressure = 611.964300
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.out
Collected 27 folders
Wrote phase_pred.csv
Label counts:
solid = 16
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
4000 | 4 | 0 | 4
4200 | 2 | 2 | 4
4400 | 4 | 4 | 8
4800 | 0 | 4 | 4
5200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4357.19 K
Uncertainty = 159.05 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4357.0897494547335 159.13777494668787
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 4 0 4
4200 2 2 4
4400 4 4 8
4800 0 4 4
5200 0 1 1
current fit
1 4357.0897494547335 159.13777494668787
possibilities:
current fit
1 4356.7008636309238 158.17199594447271
possibilities:
500.00000000000000 2 0 2
1 4356.2422861229870 158.82608028609485
1000.0000000000000 2 0 2
1 4355.9185407501855 158.08682834096410
1000.0000000000000 2 0 2
1 4357.0148097689234 159.29341345688746
1500.0000000000000 2 0 2
1 4356.6951144169652 158.36984331659954
1500.0000000000000 2 0 2
1 4356.5713961175434 156.93707077581473
2000.0000000000000 2 0 2
1 4356.4347091449299 156.95533154071339
2000.0000000000000 2 0 2
1 4355.7523545102549 157.11453138151512
2800.0000000000000 2 0 2
1 4356.3713572862280 151.24989689236517
2800.0000000000000 2 0 2
1 4354.3760177973527 150.22202528578688
3600.0000000000000 2 0 2
1 4356.6397351288424 138.65772165363953
3600.0000000000000 2 0 2
1 4356.3071168141105 138.52818497945114
4000.0000000000000 8 0 8
1 4371.1202153297554 104.56673095458120
4000.0000000000000 6 2 8
1 4273.8494640614945 583.94458901441658
4200.0000000000000 4 4 8
1 4333.2304747357211 176.86104175012423
4200.0000000000000 6 2 8
1 4401.7241237974067 112.00693281201031
4400.0000000000000 8 8 16
1 4374.5384373371471 143.01654135832604
4400.0000000000000 4 12 16
1 4236.6995442257330 91.586128099907512
4800.0000000000000 0 8 8
1 4322.8970516617774 96.911067990801527
4800.0000000000000 2 6 8
1 4411.3223267447456 1153.5583490122026
5200.0000000000000 0 2 2
1 4344.8354711839092 129.70522383365605
750.00000000000000 4 0 4
1 4355.9681743937399 158.32126577035271
1250.0000000000000 4 0 4
1 4355.5477100526596 157.74198641056205
1750.0000000000000 4 0 4
1 4355.5695709806887 155.34655209893540
2400.0000000000000 4 0 4
1 4356.0014387973360 147.65706631239286
3200.0000000000000 4 0 4
1 4354.4961190305039 131.11705718914476
3800.0000000000000 4 0 4
1 4360.5365535386418 110.64605576787268
4100.0000000000000 3 1 4
1 4363.1419321968015 156.57455482771132
4300.0000000000000 2 2 4
1 4345.3824320468921 145.15985640679651
4600.0000000000000 1 3 4
1 4342.8296308633753 131.13161943469345
5000.0000000000000 0 4 4
1 4330.7166980773036 101.68409084731836
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4200.0000000000000 K
next job: 4 MD duplicate(s) at 4200.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4800.0000000000000 K
next job: 2 MD duplicate(s) at 5200.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
4200, 4200, 4
Adaptive temp step = 100
4200
4200, 4200, 4
Adaptive temp step = 100
4200
4400, 4400, 4
Adaptive temp step = 100
4400
4400, 4400, 4
Adaptive temp step = 100
4400
4800, 4800, 4
Adaptive temp step = 100
4800
5200, 5200, 2
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 = -7227.571720
Step reduced to 0.005
New scale = 1.0575000000000008
==============================
Iteration 2
Current scale = 1.0575000000000008
Pressure = 4739.592530
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/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 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4200 | 2 | 2 | 4
4400 | 4 | 4 | 8
4800 | 0 | 4 | 4
5200 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4344.19 K
Uncertainty = 130.09 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4345.4373931694809 130.20217674545930
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 4 0 4
4200 2 2 4
4400 4 4 8
4800 0 4 4
5200 0 2 2
current fit
1 4345.4373931694809 130.20217674545930
possibilities:
current fit
1 4344.4258547092404 130.27556070739382
possibilities:
500.00000000000000 2 0 2
1 4344.7916648148812 130.25495692668915
1000.0000000000000 2 0 2
1 4344.1753553286608 129.96788717844188
1000.0000000000000 2 0 2
1 4344.5456022633171 130.19222626599105
1500.0000000000000 2 0 2
1 4345.1725765284000 130.25414560124113
1500.0000000000000 2 0 2
1 4344.4662895563970 130.29658795406445
2000.0000000000000 2 0 2
1 4344.2651150226611 129.78628775210302
2000.0000000000000 2 0 2
1 4345.0397734817625 129.71059671904442
2800.0000000000000 2 0 2
1 4345.0646702442327 127.53103773135446
2800.0000000000000 2 0 2
1 4345.3564129015476 127.23679238466804
3600.0000000000000 2 0 2
1 4347.0378616951057 120.93314538126364
3600.0000000000000 2 0 2
1 4347.8350046585838 120.60551102366459
4000.0000000000000 8 0 8
1 4365.7197052558768 97.404475664302581
4000.0000000000000 6 2 8
1 4304.5201429255840 244.08239372549610
4200.0000000000000 4 4 8
1 4317.2226942399029 135.92394423069078
4200.0000000000000 6 2 8
1 4393.6637656976845 98.728726900056486
4400.0000000000000 8 8 16
1 4364.2855002250053 115.73100938383267
4400.0000000000000 4 12 16
1 4237.5497511046406 90.012364414974243
4800.0000000000000 0 8 8
1 4322.5484519429465 94.797138157688025
4800.0000000000000 2 6 8
1 4456.0109744502170 324.82456246123837
5200.0000000000000 0 4 4
1 4336.8645329600768 111.14749595525235
750.00000000000000 4 0 4
1 4344.6931414582223 129.97471220414334
1250.0000000000000 4 0 4
1 4344.9004315101847 129.81296900149997
1750.0000000000000 4 0 4
1 4344.6229632673421 129.20828893741182
2400.0000000000000 4 0 4
1 4345.2762582322066 127.27493700452845
3200.0000000000000 4 0 4
1 4347.0082207392470 118.39538749902609
3800.0000000000000 4 0 4
1 4355.8200277848491 102.91905944447312
4100.0000000000000 3 1 4
1 4348.1696916078754 124.77260422213392
4300.0000000000000 2 2 4
1 4335.2311187716214 119.29461233156368
4600.0000000000000 1 3 4
1 4339.8430905815421 119.82251989194040
5000.0000000000000 0 4 4
1 4329.6581591762042 99.119744715168693
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4200.0000000000000 K
next job: 4 MD duplicate(s) at 4200.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4800.0000000000000 K
next job: 2 MD duplicate(s) at 3600.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
4200, 4200, 4
Adaptive temp step = 100
4200
4200, 4200, 4
Adaptive temp step = 100
4200
4400, 4400, 4
Adaptive temp step = 100
4400
4400, 4400, 4
Adaptive temp step = 100
4400
4800, 4800, 4
Adaptive temp step = 100
4800
3600, 3600, 2
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0225000000000006
==============================
Iteration 1
Current scale = 1.0225000000000006
Pressure = 13905.845710
New scale = 1.0325000000000006
==============================
Iteration 2
Current scale = 1.0325000000000006
Pressure = -17848.038810
Step reduced to 0.005
New scale = 1.0275000000000007
==============================
Iteration 3
Current scale = 1.0275000000000007
Pressure = -6147.415358
New scale = 1.0225000000000009
==============================
Iteration 4
Current scale = 1.0225000000000009
Pressure = 14209.470460
Step reduced to 0.0025
New scale = 1.0250000000000008
==============================
Iteration 5
Current scale = 1.0250000000000008
Pressure = 5605.059090
New scale = 1.0275000000000007
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.out
Collected 29 folders
Wrote phase_pred.csv
Label counts:
solid = 17
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 | 1 | 0 | 1
3600 | 2 | 0 | 2
4000 | 4 | 0 | 4
4200 | 2 | 2 | 4
4400 | 4 | 4 | 8
4800 | 0 | 4 | 4
5200 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4347.52 K
Uncertainty = 121.01 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4348.1321284994774 121.54531776448465
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 2 0 2
4000 4 0 4
4200 2 2 4
4400 4 4 8
4800 0 4 4
5200 0 2 2
current fit
1 4348.1321284994774 121.54531776448465
possibilities:
current fit
1 4347.4958346917410 120.32122693176599
possibilities:
500.00000000000000 2 0 2
1 4347.8526348590167 121.52296855663447
1000.0000000000000 2 0 2
1 4347.8427839316064 121.88685539852762
1000.0000000000000 2 0 2
1 4347.4983502719424 120.69879632417759
1500.0000000000000 2 0 2
1 4347.4420985170718 120.65755908998943
1500.0000000000000 2 0 2
1 4348.2588059295531 121.37660757396671
2000.0000000000000 2 0 2
1 4347.4402699650755 121.49812749239442
2000.0000000000000 2 0 2
1 4347.9966465388989 120.24592025398452
2800.0000000000000 2 0 2
1 4347.2105983778956 119.67392420422854
2800.0000000000000 2 0 2
1 4347.5596917344401 119.73590233539403
3600.0000000000000 4 0 4
1 4350.3593433929163 112.02574819072827
3600.0000000000000 4 0 4
1 4349.1802994759819 111.59032805118686
4000.0000000000000 8 0 8
1 4365.6792683379254 95.821705690908999
4000.0000000000000 6 2 8
1 4304.1220707210841 195.10073420890819
4200.0000000000000 4 4 8
1 4319.3718101383056 122.76129181651356
4200.0000000000000 6 2 8
1 4393.2015420542584 96.772687846644885
4400.0000000000000 8 8 16
1 4366.6093632957445 105.95403175137582
4400.0000000000000 4 12 16
1 4242.0515388219601 83.066348533332274
4800.0000000000000 0 8 8
1 4325.5662345109477 91.494132646871194
4800.0000000000000 2 6 8
1 4444.5746052251015 238.10363472647671
5200.0000000000000 0 4 4
1 4339.5424745275068 107.05933575208292
750.00000000000000 4 0 4
1 4347.5294779341039 121.07765617118615
1250.0000000000000 4 0 4
1 4348.3823547388383 120.26995631605323
1750.0000000000000 4 0 4
1 4347.7030952444838 120.48124326464651
2400.0000000000000 4 0 4
1 4348.0775310170393 121.10626749387062
3200.0000000000000 4 0 4
1 4348.5945974353281 113.37868351658999
3800.0000000000000 4 0 4
1 4355.9381402696790 101.22823145020809
4100.0000000000000 3 1 4
1 4348.3263002587255 118.18913333892364
4300.0000000000000 2 2 4
1 4337.8881079197663 110.95759564526280
4600.0000000000000 1 3 4
1 4345.2859649023030 112.56087340251146
5000.0000000000000 0 4 4
1 4332.0544429726715 95.669911068338891
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4200.0000000000000 K
next job: 4 MD duplicate(s) at 4200.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4800.0000000000000 K
next job: 8 MD duplicate(s) at 4800.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
4200, 4200, 4
Adaptive temp step = 100
4200
4200, 4200, 4
Adaptive temp step = 100
4200
4400, 4400, 4
Adaptive temp step = 100
4400
4400, 4400, 4
Adaptive temp step = 100
4400
4800, 4800, 4
Adaptive temp step = 100
4800
4800, 4800, 8
Adaptive temp step = 100
4800
Start running job (temp, id) 4800 1400 ...
Using scale from current temperature folder: 1.047500000000001
==============================
Iteration 1
Current scale = 1.047500000000001
Pressure = 15692.079600
New scale = 1.057500000000001
==============================
Iteration 2
Current scale = 1.057500000000001
Pressure = -8861.568505
Step reduced to 0.005
New scale = 1.052500000000001
==============================
Iteration 3
Current scale = 1.052500000000001
Pressure = 6458.892310
Step reduced to 0.0025
New scale = 1.055000000000001
==============================
Iteration 4
Current scale = 1.055000000000001
Pressure = -3903.547276
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4800 1500 ...
Using scale from current temperature folder: 1.055000000000001
==============================
Iteration 1
Current scale = 1.055000000000001
Pressure = 1629.954300
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4800 1600 ...
Using scale from current temperature folder: 1.055000000000001
==============================
Iteration 1
Current scale = 1.055000000000001
Pressure = -8865.194040
Step reduced to 0.005
New scale = 1.0500000000000012
==============================
Iteration 2
Current scale = 1.0500000000000012
Pressure = 2730.247760
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4800 1700 ...
Using scale from current temperature folder: 1.0500000000000012
==============================
Iteration 1
Current scale = 1.0500000000000012
Pressure = 14392.210140
New scale = 1.0600000000000012
==============================
Iteration 2
Current scale = 1.0600000000000012
Pressure = -32728.166484
Step reduced to 0.005
New scale = 1.0550000000000013
==============================
Iteration 3
Current scale = 1.0550000000000013
Pressure = -5181.505789
New scale = 1.0500000000000014
==============================
Iteration 4
Current scale = 1.0500000000000014
Pressure = 4126.461420
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.out
Collected 33 folders
Wrote phase_pred.csv
Label counts:
solid = 17
liquid = 16
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 | 2 | 0 | 2
4000 | 4 | 0 | 4
4200 | 2 | 2 | 4
4400 | 4 | 4 | 8
4800 | 0 | 8 | 8
5200 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4324.57 K
Uncertainty = 91.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4324.9036520788368 91.672947044477667
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 2 0 2
4000 4 0 4
4200 2 2 4
4400 4 4 8
4800 0 8 8
5200 0 2 2
current fit
1 4324.9036520788368 91.672947044477667
possibilities:
current fit
1 4324.7055150650776 91.631127521602679
possibilities:
500.00000000000000 2 0 2
1 4325.8323386130724 91.386742128531040
1000.0000000000000 2 0 2
1 4324.9221706478202 91.754722817038058
1000.0000000000000 2 0 2
1 4325.4335983616511 91.368834263242761
1500.0000000000000 2 0 2
1 4325.4203624735264 91.501060211822661
1500.0000000000000 2 0 2
1 4325.5178804696907 91.739437976823126
2000.0000000000000 2 0 2
1 4324.6087340174536 91.334163749250635
2000.0000000000000 2 0 2
1 4324.9248411743520 91.220471780081567
2800.0000000000000 2 0 2
1 4325.4067590891236 91.373892845006594
2800.0000000000000 2 0 2
1 4325.5354457655558 91.470836376987236
3600.0000000000000 4 0 4
1 4328.2751911964115 88.108918507444201
3600.0000000000000 4 0 4
1 4328.3199775562935 88.269370447415724
4000.0000000000000 8 0 8
1 4344.8633931654595 76.048068984135313
4000.0000000000000 6 2 8
1 4251.8657754606756 117.79845260133146
4200.0000000000000 4 4 8
1 4295.5871935605555 89.627814582170814
4200.0000000000000 6 2 8
1 4368.8117254842437 71.634245073801779
4400.0000000000000 8 8 16
1 4349.5559942886539 78.820822227230522
4400.0000000000000 4 12 16
1 4245.2988883711059 76.047799944543229
4800.0000000000000 0 16 16
1 4314.3728058260658 77.536975713365919
4800.0000000000000 4 12 16
1 4404.1420557843776 168.12324543456407
5200.0000000000000 0 4 4
1 4323.6377169621383 88.825883899908789
750.00000000000000 4 0 4
1 4325.3294770143275 91.205983097394068
1250.0000000000000 4 0 4
1 4324.5283920303691 92.251133246478801
1750.0000000000000 4 0 4
1 4325.1786579359141 91.646550854711506
2400.0000000000000 4 0 4
1 4325.8006661728887 91.669835079034584
3200.0000000000000 4 0 4
1 4326.5972046296356 89.780108876636902
3800.0000000000000 4 0 4
1 4334.5453887206259 81.657215359902580
4100.0000000000000 3 1 4
1 4318.1562413193560 86.829870780120473
4300.0000000000000 2 2 4
1 4318.8325705525485 82.699946587017308
4600.0000000000000 1 3 4
1 4331.3710913224677 92.966697158408167
5000.0000000000000 0 4 4
1 4321.9211718323550 84.520893132121373
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4200.0000000000000 K
next job: 4 MD duplicate(s) at 4200.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4800.0000000000000 K
next job: 8 MD duplicate(s) at 4200.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
4200, 4200, 4
Adaptive temp step = 100
4200
4200, 4200, 4
Adaptive temp step = 100
4200
4400, 4400, 4
Adaptive temp step = 100
4400
4400, 4400, 4
Adaptive temp step = 100
4400
4800, 4800, 4
Adaptive temp step = 100
4800
4200, 4200, 8
Adaptive temp step = 100
4200
Start running job (temp, id) 4200 1400 ...
Using scale from current temperature folder: 1.0362500000000017
==============================
Iteration 1
Current scale = 1.0362500000000017
Pressure = -7896.374208
Step reduced to 0.005
New scale = 1.0312500000000018
==============================
Iteration 2
Current scale = 1.0312500000000018
Pressure = 7989.876810
Step reduced to 0.0025
New scale = 1.0337500000000017
==============================
Iteration 3
Current scale = 1.0337500000000017
Pressure = -913.368345
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4200 1500 ...
Using scale from current temperature folder: 1.0337500000000017
==============================
Iteration 1
Current scale = 1.0337500000000017
Pressure = 7548.982920
New scale = 1.0437500000000017
==============================
Iteration 2
Current scale = 1.0437500000000017
Pressure = -26103.626080
Step reduced to 0.005
New scale = 1.0387500000000018
==============================
Iteration 3
Current scale = 1.0387500000000018
Pressure = -11891.863198
New scale = 1.033750000000002
==============================
Iteration 4
Current scale = 1.033750000000002
Pressure = 7631.239200
Step reduced to 0.0025
New scale = 1.036250000000002
==============================
Iteration 5
Current scale = 1.036250000000002
Pressure = -629.145440
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4200 1600 ...
Using scale from current temperature folder: 1.036250000000002
==============================
Iteration 1
Current scale = 1.036250000000002
Pressure = 7651.834163
New scale = 1.046250000000002
==============================
Iteration 2
Current scale = 1.046250000000002
Pressure = -15332.631330
Step reduced to 0.005
New scale = 1.041250000000002
==============================
Iteration 3
Current scale = 1.041250000000002
Pressure = -3158.179320
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4200 1700 ...
Using scale from current temperature folder: 1.041250000000002
==============================
Iteration 1
Current scale = 1.041250000000002
Pressure = -6761.748310
Step reduced to 0.005
New scale = 1.0362500000000021
==============================
Iteration 2
Current scale = 1.0362500000000021
Pressure = 2186.536600
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.out
Collected 37 folders
Wrote phase_pred.csv
Label counts:
solid = 20
liquid = 17
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 | 2 | 0 | 2
4000 | 4 | 0 | 4
4200 | 5 | 3 | 8
4400 | 4 | 4 | 8
4800 | 0 | 8 | 8
5200 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4334.37 K
Uncertainty = 80.30 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4335.3819834356673 79.915094821655913
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 2 0 2
4000 4 0 4
4200 5 3 8
4400 4 4 8
4800 0 8 8
5200 0 2 2
current fit
1 4335.3819834356673 79.915094821655913
possibilities:
current fit
1 4335.0462859648524 80.144540541967615
possibilities:
500.00000000000000 2 0 2
1 4334.8436108271062 80.267089031832825
1000.0000000000000 2 0 2
1 4335.1495022019180 80.274261572081542
1000.0000000000000 2 0 2
1 4335.2212452223375 80.095513472839158
1500.0000000000000 2 0 2
1 4335.1598648722056 80.260418319758855
1500.0000000000000 2 0 2
1 4335.0540153422453 79.864046469054614
2000.0000000000000 2 0 2
1 4334.8408007185326 79.994343651589048
2000.0000000000000 2 0 2
1 4335.2504703520508 80.806919292889347
2800.0000000000000 2 0 2
1 4335.1073156015800 80.295006231672090
2800.0000000000000 2 0 2
1 4335.2171285419272 80.357228455972404
3600.0000000000000 4 0 4
1 4335.9128848643832 78.241365352716258
3600.0000000000000 4 0 4
1 4336.0752788051705 78.351398549292057
4000.0000000000000 8 0 8
1 4346.7104447947422 70.947719447869446
4000.0000000000000 6 2 8
1 4285.3076951741741 104.73076940717934
4200.0000000000000 10 6 16
1 4321.3645358644126 73.044507512980488
4200.0000000000000 12 4 16
1 4365.7140046223249 67.268598934025178
4400.0000000000000 8 8 16
1 4354.9420756605487 71.292555021513408
4400.0000000000000 5 11 16
1 4284.1537846250885 62.820357673499743
4800.0000000000000 0 16 16
1 4321.0357446031048 66.416287987516156
4800.0000000000000 4 12 16
1 4429.9663118126718 142.58799819019976
5200.0000000000000 0 4 4
1 4333.3977840148118 77.526128475701000
750.00000000000000 4 0 4
1 4334.7863919636366 80.479270196794985
1250.0000000000000 4 0 4
1 4334.7372119052579 80.328879824156246
1750.0000000000000 4 0 4
1 4334.1817386806360 80.271759883655918
2400.0000000000000 4 0 4
1 4334.9909426121776 80.274674734549336
3200.0000000000000 4 0 4
1 4335.2771668825226 79.407734746194592
3800.0000000000000 4 0 4
1 4339.9494346822248 74.263406540851364
4100.0000000000000 3 1 4
1 4328.8656825246517 78.976669153197520
4300.0000000000000 2 2 4
1 4328.2450588561487 73.556549824949087
4600.0000000000000 1 3 4
1 4342.6771068475273 80.033533664665654
5000.0000000000000 0 4 4
1 4330.0366577336245 73.550158628204599
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4200.0000000000000 K
next job: 4 MD duplicate(s) at 4200.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4800.0000000000000 K
next job: 8 MD duplicate(s) at 4000.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
4200, 4200, 4
Adaptive temp step = 100
4200
4200, 4200, 4
Adaptive temp step = 100
4200
4400, 4400, 4
Adaptive temp step = 100
4400
4400, 4400, 4
Adaptive temp step = 100
4400
4800, 4800, 4
Adaptive temp step = 100
4800
4000, 4000, 8
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1400 ...
Using scale from current temperature folder: 1.0312500000000013
==============================
Iteration 1
Current scale = 1.0312500000000013
Pressure = -264.752350
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1500 ...
Using scale from current temperature folder: 1.0312500000000013
==============================
Iteration 1
Current scale = 1.0312500000000013
Pressure = -11756.734136
Step reduced to 0.005
New scale = 1.0262500000000014
==============================
Iteration 2
Current scale = 1.0262500000000014
Pressure = 7848.569230
Step reduced to 0.0025
New scale = 1.0287500000000014
==============================
Iteration 3
Current scale = 1.0287500000000014
Pressure = -1887.687130
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1600 ...
Using scale from current temperature folder: 1.0287500000000014
==============================
Iteration 1
Current scale = 1.0287500000000014
Pressure = 7407.149160
New scale = 1.0387500000000014
==============================
Iteration 2
Current scale = 1.0387500000000014
Pressure = -25246.611660
Step reduced to 0.005
New scale = 1.0337500000000015
==============================
Iteration 3
Current scale = 1.0337500000000015
Pressure = -15521.267490
New scale = 1.0287500000000016
==============================
Iteration 4
Current scale = 1.0287500000000016
Pressure = 8081.075740
Step reduced to 0.0025
New scale = 1.0312500000000016
==============================
Iteration 5
Current scale = 1.0312500000000016
Pressure = -4290.556830
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1700 ...
Using scale from current temperature folder: 1.0312500000000016
==============================
Iteration 1
Current scale = 1.0312500000000016
Pressure = -8504.750570
Step reduced to 0.005
New scale = 1.0262500000000017
==============================
Iteration 2
Current scale = 1.0262500000000017
Pressure = 7804.512810
Step reduced to 0.0025
New scale = 1.0287500000000016
==============================
Iteration 3
Current scale = 1.0287500000000016
Pressure = -983.867364
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.out
Collected 41 folders
Wrote phase_pred.csv
Label counts:
solid = 24
liquid = 17
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 | 2 | 0 | 2
4000 | 8 | 0 | 8
4200 | 5 | 3 | 8
4400 | 4 | 4 | 8
4800 | 0 | 8 | 8
5200 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4346.30 K
Uncertainty = 70.80 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4346.4964429135298 71.097048956682031
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 2 0 2
4000 8 0 8
4200 5 3 8
4400 4 4 8
4800 0 8 8
5200 0 2 2
current fit
1 4346.4964429135298 71.097048956682031
possibilities:
current fit
1 4346.6478935080086 71.356823881292300
possibilities:
500.00000000000000 2 0 2
1 4345.9314549712763 70.994454334750458
1000.0000000000000 2 0 2
1 4346.5529310707889 71.138196535457084
1000.0000000000000 2 0 2
1 4346.4235258027265 71.126197277850252
1500.0000000000000 2 0 2
1 4346.4998467757632 71.276328495022497
1500.0000000000000 2 0 2
1 4346.7160133006082 71.539944345863617
2000.0000000000000 2 0 2
1 4346.8191024588514 71.408125283029378
2000.0000000000000 2 0 2
1 4346.3632029820465 71.496127254921333
2800.0000000000000 2 0 2
1 4346.6134187660455 71.125859374105247
2800.0000000000000 2 0 2
1 4346.5433683453048 71.164601288404938
3600.0000000000000 4 0 4
1 4346.3134989700875 70.482012235925879
3600.0000000000000 4 0 4
1 4346.9493036994745 70.912925975582112
4000.0000000000000 16 0 16
1 4355.1707529772411 64.445074162832697
4000.0000000000000 13 3 16
1 4306.0774014896324 89.444228896612515
4200.0000000000000 10 6 16
1 4328.6258412338630 66.144857122662373
4200.0000000000000 12 4 16
1 4367.6710567872606 63.866208511397055
4400.0000000000000 8 8 16
1 4364.6757181616213 62.375578271997348
4400.0000000000000 5 11 16
1 4297.3655783812037 52.111811204964972
4800.0000000000000 0 16 16
1 4331.2759589566504 60.009700862579535
4800.0000000000000 4 12 16
1 4463.0804593279981 112.79806275034011
5200.0000000000000 0 4 4
1 4344.9497382329755 69.791160221151301
750.00000000000000 4 0 4
1 4346.9133468939517 71.028653029550156
1250.0000000000000 4 0 4
1 4346.3559431821905 71.068207659242177
1750.0000000000000 4 0 4
1 4346.6793898705719 70.837033582927560
2400.0000000000000 4 0 4
1 4346.4496770378837 71.075783135650695
3200.0000000000000 4 0 4
1 4346.5451561572081 71.072108629707387
3800.0000000000000 4 0 4
1 4347.8043734969106 69.105586649052540
4100.0000000000000 3 1 4
1 4338.7608754857938 72.121081586971144
4300.0000000000000 2 2 4
1 4338.5096818390530 65.115492905155847
4600.0000000000000 1 3 4
1 4356.7833160051041 69.772726748144621
5000.0000000000000 0 4 4
1 4341.3011288035568 66.707652394926185
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4200.0000000000000 K
next job: 4 MD duplicate(s) at 4200.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4800.0000000000000 K
next job: 16 MD duplicate(s) at 4400.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
4200, 4200, 4
Adaptive temp step = 100
4200
4200, 4200, 4
Adaptive temp step = 100
4200
4400, 4400, 4
Adaptive temp step = 100
4400
4400, 4400, 4
Adaptive temp step = 100
4400
4800, 4800, 4
Adaptive temp step = 100
4800
4400, 4400, 16
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1800 ...
Using scale from current temperature folder: 1.035000000000001
==============================
Iteration 1
Current scale = 1.035000000000001
Pressure = -6133.398950
Step reduced to 0.005
New scale = 1.0300000000000011
==============================
Iteration 2
Current scale = 1.0300000000000011
Pressure = 13945.929110
Step reduced to 0.0025
New scale = 1.032500000000001
==============================
Iteration 3
Current scale = 1.032500000000001
Pressure = 3781.054400
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1900 ...
Using scale from current temperature folder: 1.032500000000001
==============================
Iteration 1
Current scale = 1.032500000000001
Pressure = 21385.384060
New scale = 1.042500000000001
==============================
Iteration 2
Current scale = 1.042500000000001
Pressure = -6399.248558
Step reduced to 0.005
New scale = 1.0375000000000012
==============================
Iteration 3
Current scale = 1.0375000000000012
Pressure = 8485.962727
Step reduced to 0.0025
New scale = 1.0400000000000011
==============================
Iteration 4
Current scale = 1.0400000000000011
Pressure = 699.091780
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 2000 ...
Using scale from current temperature folder: 1.0400000000000011
==============================
Iteration 1
Current scale = 1.0400000000000011
Pressure = 7125.685590
New scale = 1.0500000000000012
==============================
Iteration 2
Current scale = 1.0500000000000012
Pressure = -15055.022620
Step reduced to 0.005
New scale = 1.0450000000000013
==============================
Iteration 3
Current scale = 1.0450000000000013
Pressure = -9361.558572
New scale = 1.0400000000000014
==============================
Iteration 4
Current scale = 1.0400000000000014
Pressure = 1834.387450
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 2100 ...
Using scale from current temperature folder: 1.0400000000000014
==============================
Iteration 1
Current scale = 1.0400000000000014
Pressure = 220.076230
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 2200 ...
Using scale from current temperature folder: 1.0400000000000014
==============================
Iteration 1
Current scale = 1.0400000000000014
Pressure = -1209.545461
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 2300 ...
Using scale from current temperature folder: 1.0400000000000014
==============================
Iteration 1
Current scale = 1.0400000000000014
Pressure = 5644.572010
New scale = 1.0500000000000014
==============================
Iteration 2
Current scale = 1.0500000000000014
Pressure = -26272.797540
Step reduced to 0.005
New scale = 1.0450000000000015
==============================
Iteration 3
Current scale = 1.0450000000000015
Pressure = -14427.573500
New scale = 1.0400000000000016
==============================
Iteration 4
Current scale = 1.0400000000000016
Pressure = -23967.868640
New scale = 1.0350000000000017
==============================
Iteration 5
Current scale = 1.0350000000000017
Pressure = 7053.034710
Step reduced to 0.0025
New scale = 1.0375000000000016
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 2400 ...
Using scale from current temperature folder: 1.0375000000000016
==============================
Iteration 1
Current scale = 1.0375000000000016
Pressure = 11315.420600
New scale = 1.0475000000000017
==============================
Iteration 2
Current scale = 1.0475000000000017
Pressure = -9241.067560
Step reduced to 0.005
New scale = 1.0425000000000018
==============================
Iteration 3
Current scale = 1.0425000000000018
Pressure = 242.342699
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 2500 ...
Using scale from current temperature folder: 1.0425000000000018
==============================
Iteration 1
Current scale = 1.0425000000000018
Pressure = -8995.135190
Step reduced to 0.005
New scale = 1.0375000000000019
==============================
Iteration 2
Current scale = 1.0375000000000019
Pressure = 2475.415020
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.out
Collected 49 folders
Wrote phase_pred.csv
Label counts:
solid = 25
liquid = 24
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 | 2 | 0 | 2
4000 | 8 | 0 | 8
4200 | 5 | 3 | 8
4400 | 5 | 11 | 16
4800 | 0 | 8 | 8
5200 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4297.57 K
Uncertainty = 51.98 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4297.4445880494168 52.471601739711119
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 2 0 2
4000 8 0 8
4200 5 3 8
4400 5 11 16
4800 0 8 8
5200 0 2 2
current fit
1 4297.4445880494168 52.471601739711119
possibilities:
current fit
1 4297.3724602020693 52.307408953349899
possibilities:
500.00000000000000 2 0 2
1 4297.6306637341922 52.214193194483165
1000.0000000000000 2 0 2
1 4297.5554052549842 52.109180947039675
1000.0000000000000 2 0 2
1 4297.6680682205606 51.928220440871037
1500.0000000000000 2 0 2
1 4297.6551598341302 52.003930020038574
1500.0000000000000 2 0 2
1 4297.5102358469812 52.012629071046632
2000.0000000000000 2 0 2
1 4297.6765929270659 52.174241447018247
2000.0000000000000 2 0 2
1 4297.5799053328492 52.243422455921177
2800.0000000000000 2 0 2
1 4297.5970860174521 52.151608210656860
2800.0000000000000 2 0 2
1 4297.8167235070887 52.314730230975066
3600.0000000000000 4 0 4
1 4297.8035056720591 51.716628332283733
3600.0000000000000 4 0 4
1 4297.8414303715335 51.709645149504539
4000.0000000000000 16 0 16
1 4308.3554117595186 45.066213399521246
4000.0000000000000 13 3 16
1 4251.2895597596726 65.553135778169192
4200.0000000000000 10 6 16
1 4288.4911946804341 47.518265552378423
4200.0000000000000 10 6 16
1 4288.5696578776924 47.508663291923853
4800.0000000000000 0 16 16
1 4294.5680294670537 48.615280336133992
4800.0000000000000 2 14 16
1 4318.6443021587083 72.090613787927495
5200.0000000000000 0 4 4
1 4297.4994702222684 51.781876460523577
750.00000000000000 4 0 4
1 4297.4781896337454 52.229743146481560
1250.0000000000000 4 0 4
1 4297.8636153593716 52.095936146483403
1750.0000000000000 4 0 4
1 4297.5255071245720 52.092027661527915
2400.0000000000000 4 0 4
1 4297.3909018908098 52.109748606114600
3200.0000000000000 4 0 4
1 4297.5134308705865 52.094880257495184
3800.0000000000000 4 0 4
1 4299.7046699470357 50.314024591336867
4100.0000000000000 3 1 4
1 4290.0719695585049 51.960872110679276
4300.0000000000000 1 3 4
1 4279.3905235799548 49.223267986458119
4600.0000000000000 0 4 4
1 4292.3693402406516 48.264414057810797
5000.0000000000000 0 4 4
1 4296.9959505994848 51.202244450701272
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4200.0000000000000 K
next job: 4 MD duplicate(s) at 4200.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
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 4600.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
4200, 4200, 4
Adaptive temp step = 100
4200
4200, 4200, 4
Adaptive temp step = 100
4200
4400, 4400, 4
Adaptive temp step = 100
4400
4400, 4400, 4
Adaptive temp step = 100
4400
4800, 4800, 4
Adaptive temp step = 100
4800
4600, 4600, 4
Adaptive temp step = 100
4600
Start running job (temp, id) 4600 1000 ...
Using closest available scale or default: 1.0375000000000019
==============================
Iteration 1
Current scale = 1.0375000000000019
Pressure = 7454.191520
New scale = 1.0475000000000019
==============================
Iteration 2
Current scale = 1.0475000000000019
Pressure = -19210.417830
Step reduced to 0.005
New scale = 1.042500000000002
==============================
Iteration 3
Current scale = 1.042500000000002
Pressure = -1155.941516
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4600 1100 ...
Using scale from current temperature folder: 1.042500000000002
==============================
Iteration 1
Current scale = 1.042500000000002
Pressure = 4171.255390
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4600 1200 ...
Using scale from current temperature folder: 1.042500000000002
==============================
Iteration 1
Current scale = 1.042500000000002
Pressure = 1670.956630
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4600 1300 ...
Using scale from current temperature folder: 1.042500000000002
==============================
Iteration 1
Current scale = 1.042500000000002
Pressure = 16516.388110
New scale = 1.052500000000002
==============================
Iteration 2
Current scale = 1.052500000000002
Pressure = -2267.549790
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.out
Collected 53 folders
Wrote phase_pred.csv
Label counts:
solid = 25
liquid = 28
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 | 2 | 0 | 2
4000 | 8 | 0 | 8
4200 | 5 | 3 | 8
4400 | 5 | 11 | 16
4600 | 0 | 4 | 4
4800 | 0 | 8 | 8
5200 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4292.49 K
Uncertainty = 48.32 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4292.3319927535995 48.433520552768094
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 2 0 2
4000 8 0 8
4200 5 3 8
4400 5 11 16
4600 0 4 4
4800 0 8 8
5200 0 2 2
current fit
1 4292.3319927535995 48.433520552768094
possibilities:
current fit
1 4292.2406865092216 48.298032980644358
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 -9.508135 0.124626 972.392344 14.613514 739.096572 0.00000070 up 1.830e-08
1500/1 -9.441172 0.192143 1499.190805 14.791907 -1114.354137 0.00000041 up 2.710e-08
2000/1 -9.371985 0.259668 2026.046380 14.960159 2494.108937 -0.00000323 down 8.400e-09
2800/1 -9.236154 0.357278 2787.644350 15.332437 -1060.687151 0.00000133 up 2.660e-08
3600/1 -9.077656 0.459101 3582.112955 15.839227 -7915.174974 0.00000080 up 7.790e-08
3600/2 -9.037715 0.467648 3648.802395 15.984665 -7332.619342 0.00000228 up 1.250e-07
4000/1 -8.972160 0.510575 3983.740490 16.225296 -12948.097885 0.00000336 up 1.450e-07
4000/2 -8.949580 0.509227 3973.219310 16.158140 -986.307430 0.00000177 up 9.660e-08
4000/3 -8.953783 0.512385 3997.866100 16.153600 -5352.264761 0.00000357 up 4.930e-08
4000/4 -8.989374 0.509026 3971.654195 16.058839 -3910.957341 0.00000196 up 4.240e-08
4000/5 -9.003734 0.505244 3942.147525 16.035874 -2092.271246 -0.00000021 down 2.160e-07
4000/6 -8.929619 0.518241 4043.553000 16.357096 -14073.756684 0.00000033 up 1.280e-07
4000/7 -8.916216 0.522854 4079.545185 16.105699 7028.788265 0.00001398 up 1.600e-07
4000/8 -8.971515 0.514204 4012.052590 16.081182 3238.391804 0.00000922 up 3.160e-08
4200/1 -8.825390 0.537698 4195.367515 16.554157 -6932.679468 0.00000860 up 1.070e-07
4200/2 -8.436714 0.527341 4114.559050 16.907036 25240.320565 0.00008364 up 5.690e-05
4200/3 -8.327594 0.528855 4126.373315 17.040982 30961.353700 0.00008170 up 7.730e-05
4200/4 -8.619411 0.520012 4057.372745 16.692622 18515.157370 0.00004220 up 1.310e-06
4200/5 -8.847738 0.535697 4179.753445 16.512088 -10841.158738 0.00000242 up 2.790e-07
4200/6 -8.786017 0.534113 4167.397450 16.587093 525.404227 0.00000904 up 2.970e-07
4200/7 -8.638021 0.525955 4103.745765 16.789549 9193.204875 0.00001494 up 8.060e-06
4200/8 -8.765740 0.542139 4230.013820 16.280068 24787.174020 0.00003276 up 1.110e-06
4400/1 -8.727146 0.550459 4294.933185 16.657311 5707.599246 0.00001869 up 5.320e-07
4400/10 -8.273886 0.557277 4348.133045 17.358570 31686.376680 0.00007740 up 1.110e-04
4400/11 -8.617973 0.549794 4289.745640 16.819760 16040.822081 0.00003079 up 1.100e-06
4400/12 -8.281402 0.565950 4415.802860 17.484119 19091.790670 0.00006558 up 1.320e-04
4400/13 -8.326633 0.548354 4278.507625 17.080335 35057.791800 0.00007727 up 6.510e-05
4400/14 -8.242875 0.552180 4308.360400 17.836652 11385.064505 0.00004157 up 8.590e-05
4400/15 -8.260310 0.557527 4350.085410 17.796571 12909.009888 0.00004326 up 1.180e-04
4400/16 -8.359418 0.549624 4288.416035 17.146077 33437.980050 0.00006675 up 2.640e-05
4400/2 -8.570076 0.544806 4250.826390 16.747497 20699.726588 0.00005862 up 1.900e-05
4400/3 -8.298089 0.561038 4377.477065 17.161301 35582.776795 0.00007589 up 9.490e-05
4400/4 -8.399140 0.546541 4264.366905 16.890502 35305.109950 0.00007468 up 2.280e-05
4400/5 -8.276072 0.561867 4383.945215 17.480264 20247.051655 0.00004824 up 1.220e-04
4400/6 -8.836791 0.570478 4451.132960 16.499280 -2086.448135 0.00000314 up 2.850e-07
4400/7 -8.818875 0.566952 4423.617235 16.582757 -6588.957161 0.00001075 up 8.820e-08
4400/8 -8.650308 0.555010 4330.440865 16.735606 12306.029241 0.00003801 up 1.400e-06
4400/9 -8.455531 0.530507 4139.256330 16.899481 28739.727030 0.00006232 up 1.390e-05
4600/1 -8.245900 0.590051 4603.852585 17.589200 29122.152225 0.00004463 up 1.200e-04
4600/2 -8.236206 0.583402 4551.970200 17.566363 24319.398815 0.00005607 up 1.280e-04
4600/3 -8.204800 0.579894 4524.598800 18.062388 10422.255275 0.00001955 up 1.280e-04
4600/4 -8.219659 0.595898 4649.467265 18.140334 7533.024662 0.00001259 up 9.580e-05
4800/1 -8.142351 0.611829 4773.771405 18.453520 8530.886850 0.00001907 up 1.440e-04
4800/2 -8.176166 0.616606 4811.042095 18.353142 3640.212765 0.00001196 up 1.450e-04
4800/3 -8.159762 0.615231 4800.316800 18.332578 17514.998379 0.00001292 up 1.800e-04
4800/4 -8.148416 0.610547 4763.770210 18.342329 14368.481595 0.00002153 up 1.810e-04
4800/5 -8.160898 0.614156 4791.928295 18.362425 12519.875222 0.00001273 up 1.130e-04
4800/6 -8.159792 0.620207 4839.141240 18.380684 12210.998525 0.00001631 up 1.450e-04
4800/7 -8.165014 0.617073 4814.683735 18.445649 2079.306255 0.00001171 up 1.410e-04
4800/8 -8.152898 0.605864 4727.225540 18.351379 14236.589100 0.00001324 up 1.890e-04
500/1 -9.577373 0.062309 486.161321 14.432334 2500.342104 0.00000021 up 2.810e-09
5200/1 -8.083518 0.670941 5234.991005 18.736486 17106.011428 0.00001618 up 2.560e-04
5200/2 -8.104009 0.673644 5256.081665 18.712780 13828.431190 0.00001502 up 2.150e-04
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.out
Collected 53 folders
Wrote phase_pred.csv
Label counts:
solid = 25
liquid = 28
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 | 2 | 0 | 2
4000 | 8 | 0 | 8
4200 | 5 | 3 | 8
4400 | 5 | 11 | 16
4600 | 0 | 4 | 4
4800 | 0 | 8 | 8
5200 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4292.44 K
Uncertainty = 48.57 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/cost_table.out
Collected 194 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 53
Total log files (incl. subruns) = 194
Total wall time = 22:21:25
Total seconds = 80485
Total GPU hours = 22.36
====================================
=== PBE correction ===
N rows with PBE energy = 20
MT_LMP = 4292.435655855638
STD_LMP = 48.57360605636489
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.81045461
PBE_energy_eV_per_atom = -8.93752156
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.29358767
PBE_energy_eV_per_atom = -8.46017442
DH_LMP_raw_PBE = 0.51686694 eV/atom
DH_LMP_PBE = 0.47303623 eV/atom
DH_PBE = 0.43351643 eV/atom
Cp_solid_PBE = 2.19196971e-04 eV/atom/K
Cp_liquid_PBE = 2.73898470e-04 eV/atom/K
Cp_avg_PBE = 2.46547721e-04 eV/atom/K
DeltaT_PBE = 177.78 K
DH_raw_PBE = 0.47734714 eV/atom
MT_PBE = 3933.82418862 K
title
1.000000000000000
9.4290200569705682 -0.0042127057438014 -0.0250222452353277
-0.0042328926770813 9.4338622482560996 -0.0224164360095684
-0.0249787155669159 -0.0224593445225055 9.4474398038316387
C Zr
27 32
Direct
0.7517913041316100 0.9981282635541413 0.0001352252967657
0.5004666818386091 0.7507081103779168 0.9998836148347935
0.5003191372205462 0.9998212330319287 0.7500325633254575
0.7539642899098830 0.7456417372521661 0.7498275425953644
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0.5003705254439171 0.7480633773468850 0.4998399227993628
0.4977753818459065 0.0020051224266303 0.2499638947059249
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0.7507029697718838 0.2534246715386165 0.7475106742929545
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0.7492700864095884 0.2509146052966818 0.2516051984548897
0.2489555580944313 0.0001462250011872 0.0013406133320673
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0.2504752078671764 0.0005719505140711 0.4998052918007914
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0.0010157010101878 0.9998938517336383 0.2484660786170283
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0.7483992762897886 0.9998299707520404 0.7522387658529034
0.9997841134246681 0.7595499571537492 0.7388383869332635
0.0005144402666735 0.0019188224631610 0.4979214157750473
0.7485148020198487 0.7608619492604838 0.5013953545901118
0.7505565590339212 0.9983791977001485 0.2475325371668109
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0.7486321454771968 0.2487077779420651 0.9985655976903745
0.7399665070961671 0.5010007158971862 0.7604355958287485
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0.0011177947383825 0.4963564405066835 0.4888432534334265
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0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
No output files have been received yet.