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 = 12
*** Generate a supercell from the current unitcell ***
The supercell is:
-5.0901454116044738 -5.0901454116044738 10.180290823208948
-10.180290823208948 0.0000000000000000 -5.0901454116044746
5.9999999999999999E-016 -10.180290823208948 -5.0901454116044746
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
12.468 11.382 11.382 78.463 90.000 90.000
In UNIT-cell, number of atoms: 4 8 total: 12
Inverse Matrix is:
-3.2743006965321918E-002 -8.1857517413304784E-002 1.6371503482660959E-002
-3.2743006965321918E-002 1.6371503482660952E-002 -8.1857517413304784E-002
6.5486013930643822E-002 -3.2743006965321911E-002 -3.2743006965321911E-002
In SUPER-cell, number of atoms: 48 96 total: 144
POSCAR_STRCT atoms = 144
Accepted radius = 12 with 144 atoms
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/projects/bhin/hqj/sluschi_auto/a7cebe71-7fef-4cd4-bf28-c3066a228966/Zr4O8/Dir_lammps
['Zr', 'O']
elements: ['Zr', 'O']
counts: [48, 96]
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 = 35664.713500
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -9279.325420
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 11480.144540
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 4
Current scale = 1.0075
Pressure = 1366.375090
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 31364.420800
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = -13408.869490
Step reduced to 0.005
New scale = 1.0125000000000002
==============================
Iteration 3
Current scale = 1.0125000000000002
Pressure = 8708.621591
Step reduced to 0.0025
New scale = 1.0150000000000001
==============================
Iteration 4
Current scale = 1.0150000000000001
Pressure = -2030.405032
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 27243.299930
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = -8407.450510
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 3
Current scale = 1.0200000000000002
Pressure = 10715.100760
Step reduced to 0.0025
New scale = 1.0225000000000002
==============================
Iteration 4
Current scale = 1.0225000000000002
Pressure = -201.784545
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = 29986.571260
New scale = 1.0325000000000002
==============================
Iteration 2
Current scale = 1.0325000000000002
Pressure = -11036.194911
Step reduced to 0.005
New scale = 1.0275000000000003
==============================
Iteration 3
Current scale = 1.0275000000000003
Pressure = 7144.305910
Step reduced to 0.0025
New scale = 1.0300000000000002
==============================
Iteration 4
Current scale = 1.0300000000000002
Pressure = 2571.460802
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/a7cebe71-7fef-4cd4-bf28-c3066a228966/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a7cebe71-7fef-4cd4-bf28-c3066a228966/Zr4O8/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 = 6643.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6617.7674307600555
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: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 51082.031400
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = 19224.139100
New scale = 1.0500000000000003
==============================
Iteration 3
Current scale = 1.0500000000000003
Pressure = -15838.480380
Step reduced to 0.005
New scale = 1.0450000000000004
==============================
Iteration 4
Current scale = 1.0450000000000004
Pressure = 269.285480
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/a7cebe71-7fef-4cd4-bf28-c3066a228966/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a7cebe71-7fef-4cd4-bf28-c3066a228966/Zr4O8/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 = 9735.86 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9739.3594476868075
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: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 33020.264500
New scale = 1.0550000000000004
==============================
Iteration 2
Current scale = 1.0550000000000004
Pressure = 18489.066200
New scale = 1.0650000000000004
==============================
Iteration 3
Current scale = 1.0650000000000004
Pressure = -7618.382580
Step reduced to 0.005
New scale = 1.0600000000000005
==============================
Iteration 4
Current scale = 1.0600000000000005
Pressure = 5794.405880
Step reduced to 0.0025
New scale = 1.0625000000000004
==============================
Iteration 5
Current scale = 1.0625000000000004
Pressure = 17154.345990
New scale = 1.0650000000000004
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/a7cebe71-7fef-4cd4-bf28-c3066a228966/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a7cebe71-7fef-4cd4-bf28-c3066a228966/Zr4O8/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2891.45 K
Uncertainty = 14280.14 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14271.516403646989
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0650000000000004
==============================
Iteration 1
Current scale = 1.0650000000000004
Pressure = 468.955100
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/a7cebe71-7fef-4cd4-bf28-c3066a228966/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a7cebe71-7fef-4cd4-bf28-c3066a228966/Zr4O8/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 0 | 1 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2889.21 K
Uncertainty = 14415.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14347.498210632164
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = -366.323760
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 1151.692620
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 1777.518835
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0650000000000004
==============================
Iteration 1
Current scale = 1.0650000000000004
Pressure = -3305.949000
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0650000000000004
==============================
Iteration 1
Current scale = 1.0650000000000004
Pressure = -5443.263630
Step reduced to 0.005
New scale = 1.0600000000000005
==============================
Iteration 2
Current scale = 1.0600000000000005
Pressure = 1567.531600
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0600000000000005
==============================
Iteration 1
Current scale = 1.0600000000000005
Pressure = 5191.219147
New scale = 1.0700000000000005
==============================
Iteration 2
Current scale = 1.0700000000000005
Pressure = -9436.441552
Step reduced to 0.005
New scale = 1.0650000000000006
==============================
Iteration 3
Current scale = 1.0650000000000006
Pressure = 1171.511060
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/a7cebe71-7fef-4cd4-bf28-c3066a228966/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a7cebe71-7fef-4cd4-bf28-c3066a228966/Zr4O8/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 4 | 0 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2997.57 K
Uncertainty = 106.59 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2997.2797416708936 107.20527298639648
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 0 4 4
3600 0 1 1
current fit
1 2997.2797416708936 107.20527298639648
possibilities:
current fit
0 2997.2797416708936 107.20527298639648
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 -9.314831 0.127349 988.651221 12.176728 141.695436 0.00000052 up 1.970e-08
1500/1 -9.244345 0.193970 1505.846905 12.399837 -537.110557 -0.00000322 down 9.250e-09
2000/1 -9.150461 0.256422 1990.676600 12.724708 -2562.215612 -0.00000447 down 2.800e-07
2800/1 -8.955073 0.358368 2782.113960 13.440856 -4388.700255 -0.00000171 down 3.130e-07
2800/2 -8.952623 0.364335 2828.439225 13.391684 8174.130416 0.00000304 up 8.070e-07
2800/3 -8.941427 0.361622 2807.373855 13.465232 120.494272 0.00000170 up 3.540e-07
2800/4 -8.946220 0.361988 2810.221505 13.432303 1941.425148 0.00000342 up 2.340e-06
3200/1 -8.765527 0.401803 3119.317555 15.086018 26187.343829 0.00000694 up 3.310e-05
3200/2 -8.777438 0.415350 3224.485855 15.048765 25050.314950 0.00000508 up 5.870e-05
3200/3 -8.781142 0.404997 3144.110250 14.379395 38549.980800 0.00001284 up 3.430e-05
3200/4 -8.766390 0.407472 3163.326265 15.460939 15559.461125 0.00000606 up 3.700e-05
3600/1 -8.695866 0.468246 3635.128255 15.660268 21096.991886 0.00000394 up 6.590e-05
500/1 -9.386522 0.064618 501.649633 11.944561 -979.485585 -0.00000007 down 1.950e-08
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/a7cebe71-7fef-4cd4-bf28-c3066a228966/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a7cebe71-7fef-4cd4-bf28-c3066a228966/Zr4O8/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 4 | 0 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2997.98 K
Uncertainty = 106.41 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/a7cebe71-7fef-4cd4-bf28-c3066a228966/Zr4O8/Dir_lammps/cost_table.out
Collected 48 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns) = 48
Total wall time = 15:49:51
Total seconds = 56991
Total GPU hours = 15.83
====================================
/projects/bhin/hqj/sluschi_auto/a7cebe71-7fef-4cd4-bf28-c3066a228966/Zr4O8/Dir_lammps
['Zr', 'O']
elements: ['Zr', 'O']
counts: [48, 96]
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/a7cebe71-7fef-4cd4-bf28-c3066a228966/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a7cebe71-7fef-4cd4-bf28-c3066a228966/Zr4O8/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 4 | 0 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2997.92 K
Uncertainty = 106.67 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2997.4481345746226 106.91006262087747
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 0 4 4
3600 0 1 1
current fit
1 2997.4481345746226 106.91006262087747
possibilities:
current fit
0 2997.4481345746226 106.91006262087747
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 8 MD duplicate(s) at 2800.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3000, 3000, 4
Adaptive temp step = 100
3000
Start running job (temp, id) 3000 1000 ...
Using closest available scale or default: 1.0650000000000006
==============================
Iteration 1
Current scale = 1.0650000000000006
Pressure = -19257.155994
Step reduced to 0.005
New scale = 1.0600000000000007
==============================
Iteration 2
Current scale = 1.0600000000000007
Pressure = -21734.264016
New scale = 1.0550000000000008
==============================
Iteration 3
Current scale = 1.0550000000000008
Pressure = -3965.899960
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1100 ...
Using scale from current temperature folder: 1.0550000000000008
==============================
Iteration 1
Current scale = 1.0550000000000008
Pressure = -14742.405970
Step reduced to 0.005
New scale = 1.050000000000001
==============================
Iteration 2
Current scale = 1.050000000000001
Pressure = 142.155050
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1200 ...
Using scale from current temperature folder: 1.050000000000001
==============================
Iteration 1
Current scale = 1.050000000000001
Pressure = 1225.243690
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1300 ...
Using scale from current temperature folder: 1.050000000000001
==============================
Iteration 1
Current scale = 1.050000000000001
Pressure = 7502.843900
New scale = 1.060000000000001
==============================
Iteration 2
Current scale = 1.060000000000001
Pressure = -9001.632010
Step reduced to 0.005
New scale = 1.055000000000001
==============================
Iteration 3
Current scale = 1.055000000000001
Pressure = -1255.482100
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 8
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1400 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 1592.174600
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1500 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 7802.231980
New scale = 1.0550000000000004
==============================
Iteration 2
Current scale = 1.0550000000000004
Pressure = -9408.758630
Step reduced to 0.005
New scale = 1.0500000000000005
==============================
Iteration 3
Current scale = 1.0500000000000005
Pressure = -9238.590459
New scale = 1.0450000000000006
==============================
Iteration 4
Current scale = 1.0450000000000006
Pressure = -287.506200
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1600 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = 7042.844630
New scale = 1.0550000000000006
==============================
Iteration 2
Current scale = 1.0550000000000006
Pressure = -11809.304000
Step reduced to 0.005
New scale = 1.0500000000000007
==============================
Iteration 3
Current scale = 1.0500000000000007
Pressure = -6029.153120
New scale = 1.0450000000000008
==============================
Iteration 4
Current scale = 1.0450000000000008
Pressure = -1021.019291
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1700 ...
Using scale from current temperature folder: 1.0450000000000008
==============================
Iteration 1
Current scale = 1.0450000000000008
Pressure = 1849.751710
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/a7cebe71-7fef-4cd4-bf28-c3066a228966/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a7cebe71-7fef-4cd4-bf28-c3066a228966/Zr4O8/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 8 | 0 | 8
3000 | 2 | 2 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3006.63 K
Uncertainty = 46.37 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3006.4152397144176 46.153010974331750
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 8 0 8
3000 2 2 4
3200 0 4 4
3600 0 1 1
current fit
1 3006.4152397144176 46.153010974331750
possibilities:
current fit
0 3006.4152397144176 46.153010974331750
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 -9.314831 0.127349 988.651221 12.176728 141.695436 0.00000052 up 1.970e-08
1500/1 -9.244345 0.193970 1505.846905 12.399837 -537.110557 -0.00000322 down 9.250e-09
2000/1 -9.150461 0.256422 1990.676600 12.724708 -2562.215612 -0.00000447 down 2.800e-07
2800/1 -8.955073 0.358368 2782.113960 13.440856 -4388.700255 -0.00000171 down 3.130e-07
2800/2 -8.952623 0.364335 2828.439225 13.391684 8174.130416 0.00000304 up 8.070e-07
2800/3 -8.941427 0.361622 2807.373855 13.465232 120.494272 0.00000170 up 3.540e-07
2800/4 -8.946220 0.361988 2810.221505 13.432303 1941.425148 0.00000342 up 2.340e-06
2800/5 -8.952042 0.361158 2803.774225 13.451237 -1604.126498 -0.00000068 down 1.300e-07
2800/6 -8.947195 0.361785 2808.644885 13.499542 -2022.753030 0.00000316 up 6.320e-07
2800/7 -8.943147 0.359781 2793.087160 13.529107 -5060.351510 0.00000249 up 2.170e-06
2800/8 -8.948238 0.361463 2806.142055 13.463993 3950.328048 0.00000032 up 1.130e-06
3000/1 -8.889794 0.385777 2994.896605 13.715360 -642.697869 0.00000064 up 1.190e-06
3000/2 -8.875483 0.388802 3018.381885 13.820824 23377.059325 0.00000529 up 8.460e-06
3000/3 -8.873590 0.386816 3002.966920 13.824506 -1274.194859 0.00000640 up 1.470e-06
3000/4 -8.856406 0.380175 2951.412445 13.981306 28324.581160 0.00000624 up 2.310e-05
3200/1 -8.765527 0.401803 3119.317555 15.086018 26187.343829 0.00000694 up 3.310e-05
3200/2 -8.777438 0.415350 3224.485855 15.048765 25050.314950 0.00000508 up 5.870e-05
3200/3 -8.781142 0.404997 3144.110250 14.379395 38549.980800 0.00001284 up 3.430e-05
3200/4 -8.766390 0.407472 3163.326265 15.460939 15559.461125 0.00000606 up 3.700e-05
3600/1 -8.695866 0.468246 3635.128255 15.660268 21096.991886 0.00000394 up 6.590e-05
500/1 -9.386522 0.064618 501.649633 11.944561 -979.485585 -0.00000007 down 1.950e-08
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/a7cebe71-7fef-4cd4-bf28-c3066a228966/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a7cebe71-7fef-4cd4-bf28-c3066a228966/Zr4O8/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 8 | 0 | 8
3000 | 2 | 2 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3006.26 K
Uncertainty = 46.10 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/a7cebe71-7fef-4cd4-bf28-c3066a228966/Zr4O8/Dir_lammps/cost_table.out
Collected 75 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 21
Total log files (incl. subruns) = 75
Total wall time = 25:43:29
Total seconds = 92609
Total GPU hours = 25.72
====================================
Zr4 O8 1.0 5.0901454116044738 0.0000000000000000 0.0000000000000003 -0.0000000000000003 5.0901454116044738 0.0000000000000003 0.0000000000000000 0.0000000000000000 5.0901454116044738 Zr O 4 8 direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 Zr4+ 0.0000000000000000 0.5000000000000000 0.5000000000000000 Zr4+ 0.5000000000000000 0.0000000000000000 0.5000000000000000 Zr4+ 0.5000000000000000 0.5000000000000000 0.0000000000000000 Zr4+ 0.7500000000000000 0.2500000000000000 0.7500000000000000 O2- 0.7500000000000000 0.7500000000000000 0.7500000000000000 O2- 0.7500000000000000 0.7500000000000000 0.2500000000000000 O2- 0.7500000000000000 0.2500000000000000 0.2500000000000000 O2- 0.2500000000000000 0.2500000000000000 0.2500000000000000 O2- 0.2500000000000000 0.7500000000000000 0.2500000000000000 O2- 0.2500000000000000 0.7500000000000000 0.7500000000000000 O2- 0.2500000000000000 0.2500000000000000 0.7500000000000000 O2-
No output files have been received yet.