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:
-3.2117699277667000E-003 3.4406575036046000E-003 -9.4236122698401736
-9.4489445985781551 2.0283572101729000E-002 -3.1968652946081999E-003
-2.0435335160196601E-002 9.4372496055953530 -3.4831260729225001E-003
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
9.424 9.449 9.437 89.753 89.958 89.961
In UNIT-cell, number of atoms: 25 32 total: 57
Inverse Matrix is:
3.5818512229898513E-005 -0.10583242950562087 2.2745360831325870E-004
-3.9088189305127803E-005 -2.2915530618705513E-004 0.10596358307449490
-0.10611644673989248 3.5986303323435709E-005 3.8610870029048715E-005
In SUPER-cell, number of atoms: 25 32 total: 57
POSCAR_STRCT atoms = 57
Accepted radius = 11 with 57 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/Dir_lammps
['C', 'Zr']
elements: ['C', 'Zr']
counts: [25, 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 = -3486.459370
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 = 13280.452910
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -31278.670700
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -10280.598372
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 13280.452910
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 1166.784082
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 = 21174.025180
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -22865.259230
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = -1549.411920
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 = 17278.724460
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = -23147.506300
Step reduced to 0.005
New scale = 1.0125000000000004
==============================
Iteration 3
Current scale = 1.0125000000000004
Pressure = -3063.656270
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2044.93 K
Uncertainty = 6615.67 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6643.8628860771378
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 = 25399.941700
New scale = 1.0225000000000004
==============================
Iteration 2
Current scale = 1.0225000000000004
Pressure = -13118.729230
Step reduced to 0.005
New scale = 1.0175000000000005
==============================
Iteration 3
Current scale = 1.0175000000000005
Pressure = 8357.222730
Step reduced to 0.0025
New scale = 1.0200000000000005
==============================
Iteration 4
Current scale = 1.0200000000000005
Pressure = -2800.575236
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/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 = 9742.43 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9748.6008667652222
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: 1.0200000000000005
==============================
Iteration 1
Current scale = 1.0200000000000005
Pressure = 26478.425000
New scale = 1.0300000000000005
==============================
Iteration 2
Current scale = 1.0300000000000005
Pressure = -6281.907215
Step reduced to 0.005
New scale = 1.0250000000000006
==============================
Iteration 3
Current scale = 1.0250000000000006
Pressure = 8928.720132
Step reduced to 0.0025
New scale = 1.0275000000000005
==============================
Iteration 4
Current scale = 1.0275000000000005
Pressure = -679.966856
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/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 = 12776.17 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12742.623813883874
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: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = 38546.060300
New scale = 1.0375000000000005
==============================
Iteration 2
Current scale = 1.0375000000000005
Pressure = 9900.656370
New scale = 1.0475000000000005
==============================
Iteration 3
Current scale = 1.0475000000000005
Pressure = -19722.672122
Step reduced to 0.005
New scale = 1.0425000000000006
==============================
Iteration 4
Current scale = 1.0425000000000006
Pressure = -1327.587670
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3690.31 K
Uncertainty = 17709.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17710.714617226920
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 0 1 1
=== Find next job to run ===
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: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = -23970.931850
Step reduced to 0.005
New scale = 1.0375000000000008
==============================
Iteration 2
Current scale = 1.0375000000000008
Pressure = -15823.711780
New scale = 1.0325000000000009
==============================
Iteration 3
Current scale = 1.0325000000000009
Pressure = 1805.807173
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
4000 | 0 | 1 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3712.05 K
Uncertainty = 17768.57 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17752.373860120952
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 0 1 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = -3484.141536
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = -261.698450
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = -2671.976652
Converged!
Now running full trajectory...
Completed!
==============================
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0325000000000009
==============================
Iteration 1
Current scale = 1.0325000000000009
Pressure = 8832.109010
New scale = 1.0425000000000009
==============================
Iteration 2
Current scale = 1.0425000000000009
Pressure = -20095.937560
Step reduced to 0.005
New scale = 1.037500000000001
==============================
Iteration 3
Current scale = 1.037500000000001
Pressure = -8023.055290
New scale = 1.032500000000001
==============================
Iteration 4
Current scale = 1.032500000000001
Pressure = 8832.109930
Step reduced to 0.0025
New scale = 1.035000000000001
==============================
Iteration 5
Current scale = 1.035000000000001
Pressure = -581.081590
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.035000000000001
==============================
Iteration 1
Current scale = 1.035000000000001
Pressure = -5361.001490
Step reduced to 0.005
New scale = 1.0300000000000011
==============================
Iteration 2
Current scale = 1.0300000000000011
Pressure = 8262.787060
Step reduced to 0.0025
New scale = 1.032500000000001
==============================
Iteration 3
Current scale = 1.032500000000001
Pressure = 2863.130792
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.032500000000001
==============================
Iteration 1
Current scale = 1.032500000000001
Pressure = -658.029630
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 4 | 0 | 4
4000 | 2 | 2 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3986.81 K
Uncertainty = 13383.51 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3986.8054136592004 13348.870832200515
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 4 0 4
4000 2 2 4
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
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 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
4000, 4000, 4
Adaptive temp step = 100
4000
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 = 13804.413420
New scale = 1.0525000000000007
==============================
Iteration 2
Current scale = 1.0525000000000007
Pressure = -43.090070
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1200 ...
Using scale from current temperature folder: 1.0525000000000007
==============================
Iteration 1
Current scale = 1.0525000000000007
Pressure = -4847.433960
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1300 ...
Using scale from current temperature folder: 1.0525000000000007
==============================
Iteration 1
Current scale = 1.0525000000000007
Pressure = -5141.391540
Step reduced to 0.005
New scale = 1.0475000000000008
==============================
Iteration 2
Current scale = 1.0475000000000008
Pressure = 6867.568060
Step reduced to 0.0025
New scale = 1.0500000000000007
==============================
Iteration 3
Current scale = 1.0500000000000007
Pressure = -5041.186040
Step reduced to 0.00125
New scale = 1.0487500000000007
==============================
Iteration 4
Current scale = 1.0487500000000007
Pressure = 6241.731070
Step reduced to 0.000625
New scale = 1.0493750000000008
==============================
Iteration 5
Current scale = 1.0493750000000008
Pressure = 273.058620
Converged!
Now running full trajectory...
Completed!
==============================
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
Wrote /projects/bhin/hqj/sluschi_auto/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 4 | 0 | 4
4000 | 2 | 2 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4007.43 K
Uncertainty = 144.07 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4007.6700768720020 144.65772326527670
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 4 0 4
4000 2 2 4
4400 0 4 4
current fit
1 4007.6700768720020 144.65772326527670
possibilities:
current fit
0 4007.6700768720020 144.65772326527670
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 -9.467451 0.128948 1006.415471 15.077169 1144.148180 0.00000032 up 4.140e-09
1500/1 -9.389262 0.186223 1453.429965 15.260932 -9.246453 0.00000188 up 5.970e-09
2000/1 -9.313764 0.250107 1952.034870 15.435955 2805.084059 0.00000097 up 5.320e-09
2800/1 -9.181590 0.360537 2813.922350 15.796041 3884.060257 -0.00000222 down 1.500e-07
3600/1 -8.998060 0.457525 3570.891485 16.468740 -6673.981365 -0.00000522 down 6.450e-08
3600/2 -8.995550 0.454259 3545.398445 16.364205 2794.042820 0.00000330 up 2.300e-07
3600/3 -8.962499 0.452801 3534.023030 16.333790 3186.134498 0.00000862 up 2.460e-07
3600/4 -9.017741 0.469878 3667.303425 16.378179 -5856.501775 -0.00000725 down 1.360e-07
4000/1 -8.423653 0.496724 3876.832005 17.230961 26082.241640 0.00008685 up 7.030e-05
4000/2 -8.838936 0.504529 3937.750570 16.785862 451.344387 0.00001001 up 1.020e-07
4000/3 -8.365900 0.506703 3954.717500 17.806389 15455.234531 0.00004649 up 9.020e-05
4000/4 -8.815252 0.501513 3914.210085 16.723331 7669.441055 0.00002140 up 1.160e-07
4400/1 -8.259891 0.560826 4377.134065 18.312429 6379.014300 0.00001663 up 1.160e-04
4400/2 -8.253306 0.570830 4455.213525 18.485850 7376.829555 0.00000938 up 1.700e-04
4400/3 -8.258419 0.560436 4374.087435 18.533026 7572.685671 0.00001200 up 1.410e-04
4400/4 -8.261436 0.561704 4383.988455 18.476036 1684.255956 0.00001255 up 1.380e-04
500/1 -9.530880 0.062114 484.787565 14.900485 1797.159130 0.00000061 up 9.650e-10
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 4 | 0 | 4
4000 | 2 | 2 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4007.59 K
Uncertainty = 145.13 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/Dir_lammps/cost_table.out
Collected 64 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 64
Total wall time = 21:20:13
Total seconds = 76813
Total GPU hours = 21.34
====================================
/projects/bhin/hqj/sluschi_auto/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/Dir_lammps
['C', 'Zr']
elements: ['C', 'Zr']
counts: [25, 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/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 4 | 0 | 4
4000 | 2 | 2 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4007.16 K
Uncertainty = 144.64 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4007.7754607221909 144.99286549304344
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 4 0 4
4000 2 2 4
4400 0 4 4
current fit
1 4007.7754607221909 144.99286549304344
possibilities:
current fit
0 4007.7754607221909 144.99286549304344
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
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 4200.0000000000000 K
next job: 8 MD duplicate(s) at 4000.0000000000000 K
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
4200, 4200, 4
Adaptive temp step = 100
4200
Start running job (temp, id) 4200 1000 ...
Using closest available scale or default: 1.032500000000001
==============================
Iteration 1
Current scale = 1.032500000000001
Pressure = 28604.475300
New scale = 1.042500000000001
==============================
Iteration 2
Current scale = 1.042500000000001
Pressure = 6553.828470
New scale = 1.052500000000001
==============================
Iteration 3
Current scale = 1.052500000000001
Pressure = -9271.386870
Step reduced to 0.005
New scale = 1.0475000000000012
==============================
Iteration 4
Current scale = 1.0475000000000012
Pressure = -3481.222660
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4200 1100 ...
Using scale from current temperature folder: 1.0475000000000012
==============================
Iteration 1
Current scale = 1.0475000000000012
Pressure = -3893.801050
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4200 1200 ...
Using scale from current temperature folder: 1.0475000000000012
==============================
Iteration 1
Current scale = 1.0475000000000012
Pressure = -2227.560370
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4200 1300 ...
Using scale from current temperature folder: 1.0475000000000012
==============================
Iteration 1
Current scale = 1.0475000000000012
Pressure = 10617.680670
New scale = 1.0575000000000012
==============================
Iteration 2
Current scale = 1.0575000000000012
Pressure = -1787.437070
Converged!
Now running full trajectory...
Completed!
==============================
4000, 4000, 8
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1400 ...
Using scale from current temperature folder: 1.032500000000001
==============================
Iteration 1
Current scale = 1.032500000000001
Pressure = 3488.762570
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1500 ...
Using scale from current temperature folder: 1.032500000000001
==============================
Iteration 1
Current scale = 1.032500000000001
Pressure = 8861.476340
New scale = 1.042500000000001
==============================
Iteration 2
Current scale = 1.042500000000001
Pressure = -17340.794160
Step reduced to 0.005
New scale = 1.0375000000000012
==============================
Iteration 3
Current scale = 1.0375000000000012
Pressure = -4734.762395
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1600 ...
Using scale from current temperature folder: 1.0375000000000012
==============================
Iteration 1
Current scale = 1.0375000000000012
Pressure = -10846.163146
Step reduced to 0.005
New scale = 1.0325000000000013
==============================
Iteration 2
Current scale = 1.0325000000000013
Pressure = 905.863211
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1700 ...
Using scale from current temperature folder: 1.0325000000000013
==============================
Iteration 1
Current scale = 1.0325000000000013
Pressure = 8209.598682
New scale = 1.0425000000000013
==============================
Iteration 2
Current scale = 1.0425000000000013
Pressure = -16768.416396
Step reduced to 0.005
New scale = 1.0375000000000014
==============================
Iteration 3
Current scale = 1.0375000000000014
Pressure = -5300.565655
New scale = 1.0325000000000015
==============================
Iteration 4
Current scale = 1.0325000000000015
Pressure = 8209.601253
Step reduced to 0.0025
New scale = 1.0350000000000015
==============================
Iteration 5
Current scale = 1.0350000000000015
Pressure = -1812.620600
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/Dir_lammps/summary.out
Collected 25 folders
Wrote phase_pred.csv
Label counts:
solid = 13
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 | 4 | 0 | 4
4000 | 4 | 4 | 8
4200 | 0 | 4 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3982.03 K
Uncertainty = 63.56 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3982.0720106462304 63.859782275605610
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 4 0 4
4000 4 4 8
4200 0 4 4
4400 0 4 4
current fit
1 3982.0720106462304 63.859782275605610
possibilities:
current fit
0 3982.0720106462304 63.859782275605610
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4200.0000000000000 K
next job: 16 MD duplicate(s) at 4000.0000000000000 K
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
4000, 4000, 4
Adaptive temp step = 100
4000
4200, 4200, 4
Adaptive temp step = 100
4200
4000, 4000, 16
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1800 ...
Using scale from current temperature folder: 1.0350000000000015
==============================
Iteration 1
Current scale = 1.0350000000000015
Pressure = -5962.292190
Step reduced to 0.005
New scale = 1.0300000000000016
==============================
Iteration 2
Current scale = 1.0300000000000016
Pressure = 10421.075160
Step reduced to 0.0025
New scale = 1.0325000000000015
==============================
Iteration 3
Current scale = 1.0325000000000015
Pressure = 2801.615720
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1900 ...
Using scale from current temperature folder: 1.0325000000000015
==============================
Iteration 1
Current scale = 1.0325000000000015
Pressure = 7117.981526
New scale = 1.0425000000000015
==============================
Iteration 2
Current scale = 1.0425000000000015
Pressure = -18723.034900
Step reduced to 0.005
New scale = 1.0375000000000016
==============================
Iteration 3
Current scale = 1.0375000000000016
Pressure = -4506.138420
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 2000 ...
Using scale from current temperature folder: 1.0375000000000016
==============================
Iteration 1
Current scale = 1.0375000000000016
Pressure = -1329.123255
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 2100 ...
Using scale from current temperature folder: 1.0375000000000016
==============================
Iteration 1
Current scale = 1.0375000000000016
Pressure = -6618.337140
Step reduced to 0.005
New scale = 1.0325000000000017
==============================
Iteration 2
Current scale = 1.0325000000000017
Pressure = 4353.339430
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 2200 ...
Using scale from current temperature folder: 1.0325000000000017
==============================
Iteration 1
Current scale = 1.0325000000000017
Pressure = 6087.978120
New scale = 1.0425000000000018
==============================
Iteration 2
Current scale = 1.0425000000000018
Pressure = -21925.291470
Step reduced to 0.005
New scale = 1.0375000000000019
==============================
Iteration 3
Current scale = 1.0375000000000019
Pressure = -10604.029770
New scale = 1.032500000000002
==============================
Iteration 4
Current scale = 1.032500000000002
Pressure = 5947.154390
Step reduced to 0.0025
New scale = 1.035000000000002
==============================
Iteration 5
Current scale = 1.035000000000002
Pressure = -2858.865080
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 2300 ...
Using scale from current temperature folder: 1.035000000000002
==============================
Iteration 1
Current scale = 1.035000000000002
Pressure = -3263.000677
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 2400 ...
Using scale from current temperature folder: 1.035000000000002
==============================
Iteration 1
Current scale = 1.035000000000002
Pressure = -2008.337671
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 2500 ...
Using scale from current temperature folder: 1.035000000000002
==============================
Iteration 1
Current scale = 1.035000000000002
Pressure = -4145.102310
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/Dir_lammps/summary.out
Collected 33 folders
Wrote phase_pred.csv
Label counts:
solid = 18
liquid = 15
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 | 4 | 0 | 4
4000 | 9 | 7 | 16
4200 | 0 | 4 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4006.76 K
Uncertainty = 41.95 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4006.9539073285378 41.841436565894504
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 4 0 4
4000 9 7 16
4200 0 4 4
4400 0 4 4
current fit
1 4006.9539073285378 41.841436565894504
possibilities:
current fit
0 4006.9539073285378 41.841436565894504
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 -9.467451 0.128948 1006.415471 15.077169 1144.148180 0.00000032 up 4.140e-09
1500/1 -9.389262 0.186223 1453.429965 15.260932 -9.246453 0.00000188 up 5.970e-09
2000/1 -9.313764 0.250107 1952.034870 15.435955 2805.084059 0.00000097 up 5.320e-09
2800/1 -9.181590 0.360537 2813.922350 15.796041 3884.060257 -0.00000222 down 1.500e-07
3600/1 -8.998060 0.457525 3570.891485 16.468740 -6673.981365 -0.00000522 down 6.450e-08
3600/2 -8.995550 0.454259 3545.398445 16.364205 2794.042820 0.00000330 up 2.300e-07
3600/3 -8.962499 0.452801 3534.023030 16.333790 3186.134498 0.00000862 up 2.460e-07
3600/4 -9.017741 0.469878 3667.303425 16.378179 -5856.501775 -0.00000725 down 1.360e-07
4000/1 -8.423653 0.496724 3876.832005 17.230961 26082.241640 0.00008685 up 7.030e-05
4000/10 -8.483942 0.490474 3828.052290 17.274094 26035.184611 0.00005780 up 1.960e-05
4000/11 -8.710386 0.513621 4008.707820 16.920732 14758.477449 0.00003016 up 6.210e-07
4000/12 -8.406247 0.498892 3893.752225 17.267268 26607.840610 0.00008154 up 5.710e-05
4000/13 -8.779719 0.493771 3853.781730 16.847166 6320.479760 0.00001763 up 3.340e-08
4000/14 -8.697230 0.505600 3946.104635 17.033426 7161.675646 0.00002411 up 8.500e-07
4000/15 -8.798304 0.515664 4024.653885 16.844653 7937.578795 0.00001635 up 1.940e-07
4000/16 -8.426346 0.493018 3847.903580 17.287654 29802.326110 0.00005788 up 5.520e-05
4000/2 -8.838936 0.504529 3937.750570 16.785862 451.344387 0.00001001 up 1.020e-07
4000/3 -8.365900 0.506703 3954.717500 17.806389 15455.234531 0.00004649 up 9.020e-05
4000/4 -8.815252 0.501513 3914.210085 16.723331 7669.441055 0.00002140 up 1.160e-07
4000/5 -8.548996 0.486590 3797.735885 17.062733 16997.888310 0.00005312 up 1.710e-05
4000/6 -8.813959 0.520170 4059.823635 16.878181 349.120681 0.00000386 up 2.610e-07
4000/7 -8.763710 0.496953 3878.620855 16.795311 15739.111845 0.00002394 up 9.970e-07
4000/8 -8.565876 0.493328 3850.328490 17.103314 14203.951234 0.00004104 up 3.950e-06
4000/9 -8.906482 0.516523 4031.357465 16.730725 -5238.653608 0.00000292 up 3.990e-07
4200/1 -8.321175 0.536234 4185.199810 18.079985 9067.417965 0.00001801 up 1.500e-04
4200/2 -8.300408 0.532539 4156.362220 18.324825 4102.994425 0.00000881 up 1.030e-04
4200/3 -8.289599 0.535229 4177.356510 18.292114 1147.269520 0.00001508 up 1.010e-04
4200/4 -8.279040 0.535750 4181.420825 18.381639 803.678449 0.00001295 up 1.200e-04
4400/1 -8.259891 0.560826 4377.134065 18.312429 6379.014300 0.00001663 up 1.160e-04
4400/2 -8.253306 0.570830 4455.213525 18.485850 7376.829555 0.00000938 up 1.700e-04
4400/3 -8.258419 0.560436 4374.087435 18.533026 7572.685671 0.00001200 up 1.410e-04
4400/4 -8.261436 0.561704 4383.988455 18.476036 1684.255956 0.00001255 up 1.380e-04
500/1 -9.530880 0.062114 484.787565 14.900485 1797.159130 0.00000061 up 9.650e-10
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/Dir_lammps/summary.out
Collected 33 folders
Wrote phase_pred.csv
Label counts:
solid = 18
liquid = 15
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 | 4 | 0 | 4
4000 | 9 | 7 | 16
4200 | 0 | 4 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4006.87 K
Uncertainty = 41.90 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/Dir_lammps/cost_table.out
Collected 116 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 33
Total log files (incl. subruns) = 116
Total wall time = 42:06:50
Total seconds = 151610
Total GPU hours = 42.11
====================================
=== PBE correction ===
N rows with PBE energy = 20
MT_LMP = 4006.8727017262195
STD_LMP = 41.9027706833323
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.83808991
PBE_energy_eV_per_atom = -8.93725976
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.39013108
PBE_energy_eV_per_atom = -8.46876605
DH_LMP_raw_PBE = 0.44795883 eV/atom
DH_LMP_PBE = 0.41660831 eV/atom
DH_PBE = 0.43714319 eV/atom
Cp_solid_PBE = 2.05139959e-04 eV/atom/K
Cp_liquid_PBE = 3.04306039e-04 eV/atom/K
Cp_avg_PBE = 2.54722999e-04 eV/atom/K
DeltaT_PBE = 123.08 K
DH_raw_PBE = 0.46849371 eV/atom
MT_PBE = 4204.37387559 K
title
1.000000000000000
9.4489445985781551 -0.0202835721017290 0.0031968652946082
-0.0204353351601966 9.4372496055953530 -0.0034831260729225
0.0032117699277667 -0.0034406575036046 9.4236122698401736
C Zr
25 32
Direct
0.7515872233540142 0.9997281514621995 0.0003303151509515
0.5009804034991092 0.7480275871718202 0.0040853165878273
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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
No output files have been received yet.