Melting Temperature Fit
Download MPFit Figure
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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)
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Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
6.4391363200000002 4.5531590800000004 -8.3646815399999994
-6.4391383199999996 9.1063181600000007 0.0000000000000000
6.4391363200000002 4.5531590800000004 8.3646856199999995
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.496 11.153 11.496 90.000 93.372 90.000
In UNIT-cell, number of atoms: 1 total: 1
Inverse Matrix is:
5.1766784169637342E-002 -5.1766771544627332E-002 5.1766758919617316E-002
3.6604638427203948E-002 7.3209236261113086E-002 3.6604620572746341E-002
-5.9775124213365650E-002 0.0000000000000000 5.9775124213365650E-002
In SUPER-cell, number of atoms: 96 total: 96
POSCAR_STRCT atoms = 96
Accepted radius = 11 with 96 atoms
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/data/qhong7/qhong7/sluschi_auto/cefa7ded-9874-4fa8-b5a9-9e986e219069/Pt/Dir_lammps
['Pt']
elements: ['Pt']
counts: [96]
solid atom IDs: 1:96
liquid atom IDs: 97:192
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 = -12683.782690
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 14035.428710
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 434.849460
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9974999999999999
==============================
Iteration 1
Current scale = 0.9974999999999999
Pressure = 51370.303500
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -2737.845948
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0074999999999998
==============================
Iteration 1
Current scale = 1.0074999999999998
Pressure = 51630.809100
New scale = 1.0174999999999998
==============================
Iteration 2
Current scale = 1.0174999999999998
Pressure = 4844.882044
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0174999999999998
==============================
Iteration 1
Current scale = 1.0174999999999998
Pressure = 38415.886500
New scale = 1.0274999999999999
==============================
Iteration 2
Current scale = 1.0274999999999999
Pressure = 2941.579190
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/cefa7ded-9874-4fa8-b5a9-9e986e219069/Pt/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cefa7ded-9874-4fa8-b5a9-9e986e219069/Pt/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 = 7260.95 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7263.5112309377373
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: 1.0274999999999999
==============================
Iteration 1
Current scale = 1.0274999999999999
Pressure = -3935.704530
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/cefa7ded-9874-4fa8-b5a9-9e986e219069/Pt/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cefa7ded-9874-4fa8-b5a9-9e986e219069/Pt/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 = 7275.36 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1539.1992590000000 7268.8121869651441
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: 1.0174999999999998
==============================
Iteration 1
Current scale = 1.0174999999999998
Pressure = 14540.007900
New scale = 1.0274999999999999
==============================
Iteration 2
Current scale = 1.0274999999999999
Pressure = -26379.292060
Step reduced to 0.005
New scale = 1.0225
==============================
Iteration 3
Current scale = 1.0225
Pressure = -6250.712470
New scale = 1.0175
==============================
Iteration 4
Current scale = 1.0175
Pressure = 14539.112030
Step reduced to 0.0025
New scale = 1.02
==============================
Iteration 5
Current scale = 1.02
Pressure = 4629.911100
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/cefa7ded-9874-4fa8-b5a9-9e986e219069/Pt/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cefa7ded-9874-4fa8-b5a9-9e986e219069/Pt/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 1 | 0 | 1
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1655.45 K
Uncertainty = 7016.28 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1655.4482070000001 7014.2910495476008
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 1 0 1
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
1625, 1625, 4
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1100 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 6599.905240
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = -28844.036620
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 3
Current scale = 1.0250000000000001
Pressure = -14161.942700
New scale = 1.0200000000000002
==============================
Iteration 4
Current scale = 1.0200000000000002
Pressure = 6616.209740
Step reduced to 0.0025
New scale = 1.0225000000000002
==============================
Iteration 5
Current scale = 1.0225000000000002
Pressure = -3749.757441
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1200 ...
Using scale from current temperature folder: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = -5029.988209
Step reduced to 0.005
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = 14486.363410
Step reduced to 0.0025
New scale = 1.0200000000000002
==============================
Iteration 3
Current scale = 1.0200000000000002
Pressure = 4158.212353
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1300 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 1560.389112112851
STD_LMP = 49.01579273229455
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -5.86173809
PBE_energy_eV_per_atom = -5.91878081
N_solid_PBE = 8
SEM_lammps_solid_PBE = 6.85956428e-03 eV/atom
SEM_PBE_solid = 8.41006287e-03 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -5.69171953
PBE_energy_eV_per_atom = -5.75094073
N_liquid_PBE = 4
SEM_lammps_liquid_PBE = 1.43697914e-02 eV/atom
SEM_PBE_liquid = 1.46294881e-02 eV/atom
DH_LMP_raw_PBE = 0.17001855 eV/atom
DH_LMP_PBE = 0.11827405 eV/atom
DH_PBE = 0.11609558 eV/atom
STD_DH_LMP_PBE = 1.59230816e-02 eV/atom
STD_DH_PBE = 1.68745690e-02 eV/atom
COV_DH_PBE_LMP = 2.66871502e-04 (eV/atom)^2
Cp_solid_PBE = 2.45307292e-04 eV/atom/K
Cp_liquid_PBE = 5.20569444e-04 eV/atom/K
Cp_avg_PBE = 3.67960937e-04 eV/atom/K
DeltaT_PBE = 140.62 K
DH_raw_PBE = 0.16784009 eV/atom
MT_PBE = 1531.64862363 K
STD_PBE = 56.63641542 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 1560.389112112851
STD_LMP = 49.01579273229455
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -5.86173809
R2SCAN_energy_eV_per_atom = -51.30192195
N_solid_R2SCAN = 8
SEM_lammps_solid_R2SCAN = 6.85956428e-03 eV/atom
SEM_R2SCAN_solid = 9.01397779e-03 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -5.69171953
R2SCAN_energy_eV_per_atom = -51.13209680
N_liquid_R2SCAN = 4
SEM_lammps_liquid_R2SCAN = 1.43697914e-02 eV/atom
SEM_R2SCAN_liquid = 1.55483964e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.17001855 eV/atom
DH_LMP_R2SCAN = 0.11827405 eV/atom
DH_R2SCAN = 0.11808064 eV/atom
STD_DH_LMP_R2SCAN = 1.59230816e-02 eV/atom
STD_DH_R2SCAN = 1.79723239e-02 eV/atom
COV_DH_R2SCAN_LMP = 2.80770073e-04 (eV/atom)^2
Cp_solid_R2SCAN = 2.45307292e-04 eV/atom/K
Cp_liquid_R2SCAN = 5.20569444e-04 eV/atom/K
Cp_avg_R2SCAN = 3.67960937e-04 eV/atom/K
DeltaT_R2SCAN = 140.62 K
DH_raw_R2SCAN = 0.16982514 eV/atom
MT_R2SCAN = 1557.83743806 K
STD_R2SCAN = 70.87082254 K
=== DFT corrections end ===
Pressure = 6306.049420
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = -29691.089700
Step reduced to 0.005
New scale = 1.0250000000000004
==============================
Iteration 3
Current scale = 1.0250000000000004
Pressure = -12857.719180
New scale = 1.0200000000000005
==============================
Iteration 4
Current scale = 1.0200000000000005
Pressure = 6310.936620
Step reduced to 0.0025
New scale = 1.0225000000000004
==============================
Iteration 5
Current scale = 1.0225000000000004
Pressure = -3397.847165
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0274999999999999
==============================
Iteration 1
Current scale = 1.0274999999999999
Pressure = -3313.530650
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0274999999999999
==============================
Iteration 1
Current scale = 1.0274999999999999
Pressure = -322.507140
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0274999999999999
==============================
Iteration 1
Current scale = 1.0274999999999999
Pressure = 1026.475888
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/cefa7ded-9874-4fa8-b5a9-9e986e219069/Pt/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cefa7ded-9874-4fa8-b5a9-9e986e219069/Pt/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 1 | 3 | 4
1750 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1461.97 K
Uncertainty = 239.30 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1461.9199932272747 239.30217723843927
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 1 3 4
1750 0 4 4
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
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 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: 1.0174999999999998
==============================
Iteration 1
Current scale = 1.0174999999999998
Pressure = 17936.423040
New scale = 1.0274999999999999
==============================
Iteration 2
Current scale = 1.0274999999999999
Pressure = -21470.595690
Step reduced to 0.005
New scale = 1.0225
==============================
Iteration 3
Current scale = 1.0225
Pressure = -4550.725560
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.0225
==============================
Iteration 1
Current scale = 1.0225
Pressure = -3223.186330
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 1.0225
==============================
Iteration 1
Current scale = 1.0225
Pressure = 1852.369350
Converged!
Now running full trajectory...
Completed!
==============================
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
Wrote /data/qhong7/qhong7/sluschi_auto/cefa7ded-9874-4fa8-b5a9-9e986e219069/Pt/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cefa7ded-9874-4fa8-b5a9-9e986e219069/Pt/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 9
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 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1480.18 K
Uncertainty = 204.94 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1480.3213891037637 203.37423699599287
500 1 0 1
1000 1 0 1
1500 3 1 4
1625 1 3 4
1750 0 4 4
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: 1.0074999999999998
==============================
Iteration 1
Current scale = 1.0074999999999998
Pressure = 49283.462300
New scale = 1.0174999999999998
==============================
Iteration 2
Current scale = 1.0174999999999998
Pressure = -653.410710
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
1250, 1250, 1
Adaptive temp step = 100
1250
Wrote /data/qhong7/qhong7/sluschi_auto/cefa7ded-9874-4fa8-b5a9-9e986e219069/Pt/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cefa7ded-9874-4fa8-b5a9-9e986e219069/Pt/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 9
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 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1524.67 K
Uncertainty = 110.15 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1524.2780918078322 111.42708552285698
500 1 0 1
1000 1 0 1
1250 1 0 1
1500 3 1 4
1625 1 3 4
1750 0 4 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 1375.0000000000000 K
1375, 1375, 1
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1000 ...
Using closest available scale or default: 1.0225
==============================
Iteration 1
Current scale = 1.0225
Pressure = -18949.125270
Step reduced to 0.005
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = 543.378220
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
1375, 1375, 1
Adaptive temp step = 100
1375
Wrote /data/qhong7/qhong7/sluschi_auto/cefa7ded-9874-4fa8-b5a9-9e986e219069/Pt/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cefa7ded-9874-4fa8-b5a9-9e986e219069/Pt/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 1 | 0 | 1
1500 | 3 | 1 | 4
1625 | 1 | 3 | 4
1750 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1544.63 K
Uncertainty = 74.22 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1545.0367712795389 73.607484037109643
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 1 0 1
1500 3 1 4
1625 1 3 4
1750 0 4 4
2000 0 1 1
=== Find next job to run ===
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 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 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
1375, 1375, 4
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1100 ...
Using scale from current temperature folder: 1.0175
==============================
Iteration 1
Current scale = 1.0175
Pressure = -2028.884269
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1200 ...
Using scale from current temperature folder: 1.0175
==============================
Iteration 1
Current scale = 1.0175
Pressure = -434.526220
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1300 ...
Using scale from current temperature folder: 1.0175
==============================
Iteration 1
Current scale = 1.0175
Pressure = 1873.126262
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 4
Adaptive temp step = 100
1500
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
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
Wrote /data/qhong7/qhong7/sluschi_auto/cefa7ded-9874-4fa8-b5a9-9e986e219069/Pt/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cefa7ded-9874-4fa8-b5a9-9e986e219069/Pt/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 4 | 0 | 4
1500 | 3 | 1 | 4
1625 | 1 | 3 | 4
1750 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1560.74 K
Uncertainty = 49.15 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1560.5774796167348 48.984688586608947
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 4 0 4
1500 3 1 4
1625 1 3 4
1750 0 4 4
2000 0 1 1
current fit
1 1560.5774796167348 48.984688586608947
possibilities:
current fit
1 1560.4007655540786 48.841543189865362
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 -5.921555 0.128283 997.634346 16.356225 -11398.615480 0.00000256 up 1.860e-07 P1 (1)
1250/1 -5.885614 0.161549 1256.338785 16.461451 -5853.388893 -0.00000731 down 1.520e-06 P1 (1)
1375/1 -5.879130 0.177991 1384.210660 16.316332 19438.910738 -0.00000932 down 4.150e-08
1375/2 -5.877885 0.176843 1375.277755 16.365306 13247.595250 -0.00000986 down 1.060e-08
1375/3 -5.870736 0.175071 1361.499040 16.452164 4499.486985 -0.00000349 down 2.330e-07 P1 (1)
1375/4 -5.864488 0.176839 1375.247645 16.478796 3800.302504 -0.00001852 down 9.470e-07 P1 (1)
1500/1 -5.853603 0.193217 1502.617470 16.417163 19555.024000 -0.00001725 down 1.930e-07 P1 (1)
1500/2 -5.854344 0.193019 1501.079725 16.407525 20244.766750 -0.00001831 down 4.920e-07 P1 (1)
1500/3 -5.743261 0.193865 1507.660645 17.188050 -8141.049050 -0.00000174 down 4.430e-06 P1 (1)
1500/4 -5.855930 0.195330 1519.049975 16.432104 16205.272300 -0.00002001 down 1.230e-07 P1 (1)
1625/1 -5.799116 0.213029 1656.696170 16.851308 -7251.244018 -0.00002037 down 5.130e-07 P1 (1)
1625/2 -5.689131 0.207891 1616.738605 17.352483 10138.714685 0.00000532 up 9.840e-06 P1 (1)
1625/3 -5.647701 0.205561 1598.616875 17.663245 4069.048212 0.00001258 up 1.930e-05 P1 (1)
1625/4 -5.721955 0.209814 1631.690510 17.161051 9184.579700 -0.00000156 down 9.550e-06 P1 (1)
1750/1 -5.601068 0.224255 1743.992780 18.090600 -11532.982630 0.00000682 up 4.340e-05 P1 (1)
1750/2 -5.593548 0.224446 1745.481230 18.147910 -13383.602470 0.00000711 up 2.640e-05 P1 (1)
1750/3 -5.606949 0.226505 1761.495840 18.056489 -6324.875815 0.00000885 up 3.220e-05 P1 (1)
1750/4 -5.597685 0.222600 1731.128045 18.080397 -5774.031901 0.00000784 up 3.630e-05 P1 (1)
2000/1 -5.539246 0.258692 2011.807225 18.596061 -22088.112350 0.00000561 up 3.310e-05 P1 (1)
500/1 -5.993005 0.062949 489.543944 15.986787 811.718879 0.00000030 up 6.140e-09 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/cefa7ded-9874-4fa8-b5a9-9e986e219069/Pt/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cefa7ded-9874-4fa8-b5a9-9e986e219069/Pt/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 4 | 0 | 4
1500 | 3 | 1 | 4
1625 | 1 | 3 | 4
1750 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1560.39 K
Uncertainty = 49.02 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/cefa7ded-9874-4fa8-b5a9-9e986e219069/Pt/Dir_lammps/cost_table.out
Collected 63 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 20
Total log files (incl. subruns) = 63
Total wall time = 2:26:24
Total seconds = 8784
Total GPU hours = 2.44
====================================
Pt1 1.0 2.4146763700000000 -0.0000000000000000 1.3941144400000001 0.8048917900000000 2.2765795400000002 1.3941144400000001 0.0000000000000000 0.0000000000000000 2.7882278600000001 Pt 1 direct -0.0000000000000000 0.0000000000000000 -0.0000000000000000 Pt
No output files have been received yet.