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 = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
-4.7490000000038890E-005 11.766065900000001 8.2657275800000001
-10.190277779999999 -5.8829916400000002 8.2657275800000001
10.190325269999999 -5.8830742599999999 8.2657275800000001
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
14.379 14.380 14.380 90.252 90.249 90.249
In UNIT-cell, number of atoms: 3 8 total: 11
Inverse Matrix is:
2.2969187064928550E-007 -4.9066376406648175E-002 4.9066146714777527E-002
5.6660116673116254E-002 -2.8330256376989084E-002 -2.8329860296127170E-002
4.0327161778217387E-002 4.0327161778217387E-002 4.0327161778217387E-002
In SUPER-cell, number of atoms: 54 144 total: 198
POSCAR_STRCT atoms = 198
Accepted radius = 14 with 198 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/8988b365-d026-4930-990c-888dd28dbfd7/U3O8/Dir_lammps
['U', 'O']
elements: ['U', 'O']
counts: [54, 144]
solid atom IDs: 1:198
liquid atom IDs: 199:396
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 = 9696.462220
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -23535.197900
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -7660.428980
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 9166.240220
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 739.805133
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 22673.894300
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -2916.463950
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0125000000000002
==============================
Iteration 1
Current scale = 1.0125000000000002
Pressure = 14255.300750
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = 3395.261490
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 = 14477.441410
New scale = 1.0325000000000002
==============================
Iteration 2
Current scale = 1.0325000000000002
Pressure = -4236.564960
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/8988b365-d026-4930-990c-888dd28dbfd7/U3O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8988b365-d026-4930-990c-888dd28dbfd7/U3O8/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1514.74 K
Uncertainty = 7231.11 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7237.8070556813018
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = -5207.084339
Step reduced to 0.005
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = 2033.496730
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8988b365-d026-4930-990c-888dd28dbfd7/U3O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8988b365-d026-4930-990c-888dd28dbfd7/U3O8/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1539.20 K
Uncertainty = 7267.32 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1539.1992590000000 7282.5525432140330
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1625.0000000000000 K
1625, 1625, 1
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1000 ...
Using closest available scale or default: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = 8038.427350
New scale = 1.0325000000000002
==============================
Iteration 2
Current scale = 1.0325000000000002
Pressure = -9868.798800
Step reduced to 0.005
New scale = 1.0275000000000003
==============================
Iteration 3
Current scale = 1.0275000000000003
Pressure = -3330.107886
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8988b365-d026-4930-990c-888dd28dbfd7/U3O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8988b365-d026-4930-990c-888dd28dbfd7/U3O8/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 0 | 1 | 1
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1538.83 K
Uncertainty = 7305.22 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1538.8273520000000 7298.3700960546885
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 0 1 1
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
1500, 1500, 4
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = 3630.637178
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = -458.710090
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = -1474.377138
Converged!
Now running full trajectory...
Completed!
==============================
1625, 1625, 4
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1100 ...
Using scale from current temperature folder: 1.0275000000000003
h PBE energy = 0
MT_LMP = 1538.827352
STD_LMP = 7298.3700960546885
SOLID (PBE present only):
lammps_poteng_eV_per_atom = N/A
PBE_energy_eV_per_atom = N/A
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = N/A
PBE_energy_eV_per_atom = N/A
DH_LMP_raw_PBE = N/A
DH_LMP_PBE = N/A
DH_PBE = N/A
MT_PBE = N/A
=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 1538.827352
STD_LMP = 7298.3700960546885
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = N/A
R2SCAN_energy_eV_per_atom = N/A
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = N/A
R2SCAN_energy_eV_per_atom = N/A
DH_LMP_raw_R2SCAN = N/A
DH_LMP_R2SCAN = N/A
DH_R2SCAN = N/A
MT_R2SCAN = N/A
=== DFT corrections end ===
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -1555.697267
Converged!
Now running full trajectory...
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 0
MT_LMP = 1551.213659357218
STD_LMP = 74.90763043786535
SOLID (PBE present only):
lammps_poteng_eV_per_atom = N/A
PBE_energy_eV_per_atom = N/A
N_solid_PBE = 0
SEM_lammps_solid_PBE = N/A
SEM_PBE_solid = N/A
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = N/A
PBE_energy_eV_per_atom = N/A
N_liquid_PBE = 0
SEM_lammps_liquid_PBE = N/A
SEM_PBE_liquid = N/A
DH_LMP_raw_PBE = N/A
DH_LMP_PBE = N/A
DH_PBE = N/A
STD_DH_LMP_PBE = N/A
STD_DH_PBE = N/A
COV_DH_PBE_LMP = N/A
MT_PBE = N/A
STD_PBE = N/A
=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 1551.213659357218
STD_LMP = 74.90763043786535
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = N/A
R2SCAN_energy_eV_per_atom = N/A
N_solid_R2SCAN = 0
SEM_lammps_solid_R2SCAN = N/A
SEM_R2SCAN_solid = N/A
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = N/A
R2SCAN_energy_eV_per_atom = N/A
N_liquid_R2SCAN = 0
SEM_lammps_liquid_R2SCAN = N/A
SEM_R2SCAN_liquid = N/A
DH_LMP_raw_R2SCAN = N/A
DH_LMP_R2SCAN = N/A
DH_R2SCAN = N/A
STD_DH_LMP_R2SCAN = N/A
STD_DH_R2SCAN = N/A
COV_DH_R2SCAN_LMP = N/A
MT_R2SCAN = N/A
STD_R2SCAN = N/A
=== DFT corrections end ===
Completed!
==============================
Start running job (temp, id) 1625 1200 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -6407.662750
Step reduced to 0.005
New scale = 1.0225000000000004
==============================
Iteration 2
Current scale = 1.0225000000000004
Pressure = 665.363250
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1300 ...
Using scale from current temperature folder: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 3293.950619
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8988b365-d026-4930-990c-888dd28dbfd7/U3O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8988b365-d026-4930-990c-888dd28dbfd7/U3O8/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 3 | 1 | 4
1625 | 1 | 3 | 4
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1560.26 K
Uncertainty = 7001.25 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1560.2600000000000 6995.6686120850400
500 1 0 1
1000 1 0 1
1500 3 1 4
1625 1 3 4
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 1 MD duplicate(s) at 1250.0000000000000 K
1250, 1250, 1
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.0125000000000002
==============================
Iteration 1
Current scale = 1.0125000000000002
Pressure = 14414.698910
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = -11473.099185
Step reduced to 0.005
New scale = 1.0175000000000003
==============================
Iteration 3
Current scale = 1.0175000000000003
Pressure = -992.933315
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 4124.446370
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 4006.221140
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 149.340183
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 1
Adaptive temp step = 100
1250
Wrote /data/qhong7/qhong7/sluschi_auto/8988b365-d026-4930-990c-888dd28dbfd7/U3O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8988b365-d026-4930-990c-888dd28dbfd7/U3O8/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
1250 | 1 | 0 | 1
1500 | 3 | 1 | 4
1625 | 1 | 3 | 4
1750 | 1 | 3 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1567.64 K
Uncertainty = 6938.21 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1567.6361580000000 6934.0114649791467
500 1 0 1
1000 1 0 1
1250 1 0 1
1500 3 1 4
1625 1 3 4
1750 1 3 4
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 1 MD duplicate(s) at 1875.0000000000 job: 1 MD duplicate(s) at 1375.0000000000000 K
1375, 1375, 1
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1000 ...
Using closest available scale or default: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = 2051.456380
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 1
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1000 ...
Using closest available scale or default: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = -1241.595628
Converged!
Now running full trajectory...
Completed!
==============================
1375, 1375, 1
Adaptive temp step = 100
1375
Wrote /data/qhong7/qhong7/sluschi_auto/8988b365-d026-4930-990c-888dd28dbfd7/U3O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8988b365-d026-4930-990c-888dd28dbfd7/U3O8/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 0 | 1 | 1
1500 | 3 | 1 | 4
1625 | 1 | 3 | 4
1750 | 1 | 3 | 4
1875 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1512.63 K
Uncertainty = 7015.42 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1512.6299055000002 6998.8679247458331
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 0 1 1
1500 3 1 4
1625 1 3 4
1750 1 3 4
1875 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 5583.035920
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = -11383.299390
Step reduced to 0.005
New scale = 1.0225000000000004
==============================
Iteration 3
Current scale = 1.0225000000000004
Pressure = -7380.653560
New scale = 1.0175000000000005
==============================
Iteration 4
Current scale = 1.0175000000000005
Pressure = 1063.034188
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.0175000000000005
==============================
Iteration 1
Current scale = 1.0175000000000005
Pressure = 4745.532000
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.0175000000000005
==============================
Iteration 1
Current scale = 1.0175000000000005
Pressure = 2667.853800
Converged!
Now running full trajectory...
Completed!
==============================
1375, 1375, 4
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1100 ...
Using scale from current temperature folder: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = 4753.017501
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1200 ...
Using scale from current temperature folder: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = -7672.330852
Step reduced to 0.005
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = 4884.423253
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1300 ...
Using scale from current temperature folder: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 611.775719
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = -5253.464720
Step reduced to 0.005
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = -3084.555884
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -202.848630
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -150.400640
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
Wrote /data/qhong7/qhong7/sluschi_auto/8988b365-d026-4930-990c-888dd28dbfd7/U3O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8988b365-d026-4930-990c-888dd28dbfd7/U3O8/Dir_lammps/summary.out
Collected 27 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 4 | 0 | 4
1375 | 3 | 1 | 4
1500 | 3 | 1 | 4
1625 | 1 | 3 | 4
1750 | 1 | 3 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1551.41 K
Uncertainty = 74.99 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1551.7714065768137 74.768905900080341
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 3 1 4
1500 3 1 4
1625 1 3 4
1750 1 3 4
1875 0 4 4
2000 0 1 1
current fit
1 1551.7714065768137 74.768905900080341
possibilities:
current fit
1 1551.2386393589115 75.041823644962463
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 -9.680764 0.129610 1005.245775 16.392705 -6183.110977 -0.00000089 down 1.380e-08 P1 (1)
1250/1 -9.631005 0.161821 1255.072775 16.670098 -1519.258657 -0.00000198 down 1.480e-06 P1 (1)
1250/2 -9.631707 0.159832 1239.644735 16.635838 -4360.441722 -0.00000069 down 1.500e-07 P1 (1)
1250/3 -9.621832 0.160311 1243.359660 16.624097 -4193.510865 -0.00000069 down 5.240e-07 P1 (1)
1250/4 -9.632808 0.162820 1262.818305 16.648972 -1807.887670 -0.00000207 down 7.780e-07 P1 (1)
1375/1 -9.617259 0.177051 1373.196005 16.623580 5157.277695 -0.00000296 down 3.850e-06 P1 (1)
1375/2 -9.616664 0.178620 1385.360155 16.645966 -5123.210415 -0.00000130 down 1.810e-06 P1 (1)
1375/3 -9.617000 0.177687 1378.126070 16.766440 -3964.258382 -0.00000150 down 1.410e-06 P1 (1)
1375/4 -9.607571 0.176908 1372.088125 16.860926 -4519.161144 -0.00000003 down 1.140e-06 P1 (1)
1500/1 -9.593443 0.195404 1515.536320 16.863627 -5875.444532 -0.00000495 down 1.090e-06 P1 (1)
1500/2 -9.580104 0.193323 1499.399920 17.133716 167.326594 -0.00000161 down 2.270e-06 P1 (1)
1500/3 -9.577077 0.193917 1504.004565 16.931823 -676.516453 -0.00000113 down 9.760e-07 P1 (1)
1500/4 -9.577819 0.193953 1504.288270 16.996798 -82.389672 -0.00000073 down 3.840e-06 P1 (1)
1625/1 -9.545943 0.209374 1623.885325 17.049784 -2836.937090 -0.00000119 down 4.920e-06 P1 (1)
1625/2 -9.566653 0.209278 1623.147555 16.949723 -1338.273110 -0.00000205 down 1.470e-06 P1 (1)
1625/3 -9.547289 0.208264 1615.280475 17.108062 -5047.537208 -0.00000126 down 6.610e-06 P1 (1)
1625/4 -9.548687 0.209437 1624.380815 17.051838 -585.566612 -0.00000094 down 4.310e-06 P1 (1)
1750/1 -9.522142 0.226260 1754.857760 17.268899 3353.046962 -0.00000118 down 6.960e-06 P1 (1)
1750/2 -9.531550 0.225061 1745.556795 17.181321 -2635.753322 0.00000078 up 4.980e-06 P1 (1)
1750/3 -9.523363 0.225523 1749.140260 17.141380 2595.247638 -0.00000196 down 4.180e-06 P1 (1)
1750/4 -9.529519 0.223740 1735.310330 17.162047 -754.391515 -0.00000087 down 1.780e-07 P1 (1)
1875/1 -9.484721 0.239409 1856.835605 17.360663 -2156.079855 0.00000276 up 1.110e-05 P1 (1)
1875/2 -9.497760 0.238136 1846.960895 17.113912 -3363.282249 0.00000116 up 5.580e-06 P1 (1)
1875/3 -9.490645 0.239529 1857.765800 17.429273 -1254.865197 -0.00000002 down 3.560e-06 P1 (1)
1875/4 -9.491892 0.242134 1877.970010 17.431860 -345.678013 0.00000151 up 1.080e-05 P1 (1)
2000/1 -9.449105 0.253558 1966.575920 17.400442 3193.489179 0.00000373 up 7.450e-06 P1 (1)
500/1 -9.813115 0.063994 496.334482 15.500208 1450.470391 0.00000015 up 1.540e-08 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/8988b365-d026-4930-990c-888dd28dbfd7/U3O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8988b365-d026-4930-990c-888dd28dbfd7/U3O8/Dir_lammps/summary.out
Collected 27 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 4 | 0 | 4
1375 | 3 | 1 | 4
1500 | 3 | 1 | 4
1625 | 1 | 3 | 4
1750 | 1 | 3 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1551.21 K
Uncertainty = 74.91 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8988b365-d026-4930-990c-888dd28dbfd7/U3O8/Dir_lammps/cost_table.out
Collected 72 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 27
Total log files (incl. subruns) = 72
Total wall time = 3:19:58
Total seconds = 11998
Total GPU hours = 3.33
====================================
U3 O8 1.0 6.7935343499999998 -0.0000275400000000 0.0000000000000000 -3.3967909199999999 5.8830467200000003 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.1328637900000000 U O 3 8 direct 0.0000178700000000 0.3515552800000000 0.0000000000000000 U 0.6484511800000000 0.6484366600000000 0.0000000000000000 U 0.3515391600000000 0.0000045700000000 0.0000000000000000 U -0.0000025000000000 0.3590050600000000 0.5000000000000000 O 0.6409902100000000 0.6409894800000000 0.5000000000000000 O 0.3590212300000000 -0.0000001700000000 0.5000000000000000 O 0.3333301500000000 0.6665766000000000 -0.0000000000000000 O 0.6667460900000000 0.3334333000000000 -0.0000000000000000 O 0.7473379300000000 -0.0000076100000000 0.0000000000000000 O 0.2526673400000000 0.2527544400000000 0.0000000000000000 O -0.0000956600000000 0.7472524100000000 -0.0000000000000000 O
No output files have been received yet.