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:
0.0000000000000000 7.7591038000000001 -8.5717752399999991
0.0000000000000000 7.7591038000000001 8.5717752399999991
11.638655700000001 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.562 11.562 11.639 90.000 90.000 95.698
In UNIT-cell, number of atoms: 1 1 3 total: 5
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 8.5920575861695089E-002
6.4440431896271314E-002 6.4440431896271314E-002 -0.0000000000000000
-5.8330974156527236E-002 5.8330974156527236E-002 0.0000000000000000
In SUPER-cell, number of atoms: 24 24 72 total: 120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/8649416f-b4c1-4923-a56d-fd33e8b5787c/TiPbO3/Dir_lammps
['Ti', 'Pb', 'O']
elements: ['Ti', 'Pb', 'O']
counts: [24, 24, 72]
solid atom IDs: 1:120
liquid atom IDs: 121:240
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 = 21124.129790
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -7562.730194
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 5290.570618
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 4
Current scale = 1.0075
Pressure = -1119.309529
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 = 9373.629966
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = -17796.042780
Step reduced to 0.005
New scale = 1.0125000000000002
==============================
Iteration 3
Current scale = 1.0125000000000002
Pressure = 2194.214430
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 = 30888.283800
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = 24174.920020
New scale = 1.0325000000000002
==============================
Iteration 3
Current scale = 1.0325000000000002
Pressure = 9252.697150
New scale = 1.0425000000000002
==============================
Iteration 4
Current scale = 1.0425000000000002
Pressure = -7108.396940
Step reduced to 0.005
New scale = 1.0375000000000003
==============================
Iteration 5
Current scale = 1.0375000000000003
Pressure = 2538.187799
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = 39655.676900
New scale = 1.0475000000000003
==============================
Iteration 2
Current scale = 1.0475000000000003
Pressure = 32446.808000
New scale = 1.0575000000000003
==============================
Iteration 3
Current scale = 1.0575000000000003
Pressure = 16039.539840
New scale = 1.0675000000000003
==============================
Iteration 4
Current scale = 1.0675000000000003
Pressure = 15659.540230
New scale = 1.0775000000000003
==============================
Iteration 5
Current scale = 1.0775000000000003
Pressure = 13750.093194
New scale = 1.0875000000000004
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/8649416f-b4c1-4923-a56d-fd33e8b5787c/TiPbO3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8649416f-b4c1-4923-a56d-fd33e8b5787c/TiPbO3/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 = 7266.59 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7252.4638471125327
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: 1.0875000000000004
==============================
Iteration 1
Current scale = 1.0875000000000004
Pressure = -3148.666550
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8649416f-b4c1-4923-a56d-fd33e8b5787c/TiPbO3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8649416f-b4c1-4923-a56d-fd33e8b5787c/TiPbO3/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 = 7260.28 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1539.1992590000000 7286.4313382876908
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: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = 24251.982800
New scale = 1.0475000000000003
==============================
Iteration 2
Current scale = 1.0475000000000003
Pressure = 12188.634780
New scale = 1.0575000000000003
==============================
Iteration 3
Current scale = 1.0575000000000003
Pressure = 10492.918880
New scale = 1.0675000000000003
==============================
Iteration 4
Current scale = 1.0675000000000003
Pressure = -1492.156020
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8649416f-b4c1-4923-a56d-fd33e8b5787c/TiPbO3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8649416f-b4c1-4923-a56d-fd33e8b5787c/TiPbO3/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 = 7295.52 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1538.8273520000000 7290.3786734015321
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: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = 3282.255440
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = 14134.329700
New scale = 1.0475000000000003
==============================
Iteration 2
Current scale = 1.0475000000000003
Pressure = 2442.995580
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = -10709.617930
Step reduced to 0.005
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = 5804.314700
Step reduced to 0.0025
New scale = 1.0450000000000004
==============================
Iteration 3
Current scale = 1.0450000000000004
Pressure = -1033.648889
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: 1.0675000000000003
==============================
Iteration 1
Current scale = 1.0675000000000003
Pressure = -2744.940680
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1200 ...
Using scale from current temperature folder: 1.0675000000000003
==============================
Iteration 1
Current scale = 1.0675000000000003
Pressure = 7667.071810
New scale = 1.0775000000000003
==============================
Iteration 2
Current scale = 1.0775000000000003
Pressure = -5364.626400
Step reduced to 0.005
New scale = 1.0725000000000005
==============================
Iteration 3
Current scale = 1.0725000000000005
Pressure = 2185.947470
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1300 ...
Using scale from current temperature folder: 1.0725000000000005
==============================
Iteration 1
Current scale = 1.0725000000000005
Pressure = 5743.207740
New scale = 1.0825000000000005
==============================
Iteration 2
Current scale = 1.0825000000000005
Pressure = -7805.580680
Step reduced to 0.005
New scale = 1.0775000000000006
==============================
Iteration 3
Current scale = 1.0775000000000006
Pressure = -4150.960020
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8649416f-b4c1-4923-a56d-fd33e8b5787c/TiPbO3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8649416f-b4c1-4923-a56d-fd33e8b5787c/TiPbO3/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 | 2 | 2 | 4
1625 | 0 | 4 | 4
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1336.07 K
Uncertainty = 291.24 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1335.3279689243907 292.03826174176612
500 1 0 1
1000 1 0 1
1500 2 2 4
1625 0 4 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: 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 = 12530.732150
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = -1017.275677
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1250, 1250, 1
Adaptive temp step = 100
1250
Wrote /data/qhong7/qhong7/sluschi_auto/8649416f-b4c1-4923-a56d-fd33e8b5787c/TiPbO3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8649416f-b4c1-4923-a56d-fd33e8b5787c/TiPbO3/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1500 | 2 | 2 | 4
1625 | 0 | 4 | 4
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1433.22 K
Uncertainty = 144.72 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1432.9575015049063 145.39682532323044
500 1 0 1
1000 1 0 1
1250 1 0 1
1500 2 2 4
1625 0 4 4
1750 0 1 1
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: 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: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = -9147.278915
Step reduced to 0.005
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = -5276.631010
New scale = 1.0350000000000006
==============================
Iteration 3
Current scale = 1.0350000000000006
Pressure = -5176.180807
New scale = 1.0300000000000007
==============================
Iteration 4
Current scale = 1.0300000000000007
Pressure = -1997.189180
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1375, 1375, 1
Adaptive temp step = 100
1375
Wrote /data/qhong7/qhong7/sluschi_auto/8649416f-b4c1-4923-a56d-fd33e8b5787c/TiPbO3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8649416f-b4c1-4923-a56d-fd33e8b5787c/TiPbO3/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 8
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 | 2 | 2 | 4
1625 | 0 | 4 | 4
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1475.04 K
Uncertainty = 78.22 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1475.1134716014592 78.129743655659993
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 1 0 1
1500 2 2 4
1625 0 4 4
1750 0 1 1
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 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: 1.0300000000000007
==============================
Iteration 1
Current scale = 1.0300000000000007
Pressure = -5042.748280
Step reduced to 0.005
New scale = 1.0250000000000008
==============================
Iteration 2
Current scale = 1.0250000000000008
Pressure = 8247.061160
Step reduced to 0.0025
New scale = 1.0275000000000007
==============================
Iteration 3
Current scale = 1.0275000000000007
Pressure = -946.782856
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1200 ...
Using scale from current temperature folder: 1.0275000000000007
==============================
Iteration 1
Current scale = 1.0275000000000007
Pressure = -8778.714900
Step reduced to 0.005
New scale = 1.0225000000000009
==============================
Iteration 2
Current scale = 1.0225000000000009
Pressure = 10471.257989
Step reduced to 0.0025
New scale = 1.0250000000000008
==============================
Iteration 3
Current scale = 1.0250000000000008
Pressure = 10891.548420
New scale = 1.0275000000000007
==============================
Iteration 4
Current scale = 1.0275000000000007
Pressure = 19520.154500
New scale = 1.0300000000000007
==============================
Iteration 5
Current scale = 1.0300000000000007
Pressure = 9921.194450
New scale = 1.0325000000000006
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1300 ...
Using scale from current temperature folder: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = 22.085839
Converged!
Now running full trajectory...
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 1499.4189974243964
STD_LMP = 34.3554423083935
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.36460361
PBE_energy_eV_per_atom = -7.36996378
N_solid_PBE = 6
SEM_lammps_solid_PBE = 9.73760939e-03 eV/atom
SEM_PBE_solid = 1.06536238e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -7.27646222
PBE_energy_eV_per_atom = -7.27702321
N_liquid_PBE = 6
SEM_lammps_liquid_PBE = 5.14976278e-03 eV/atom
SEM_PBE_liquid = 4.83959059e-03 eV/atom
DH_LMP_raw_PBE = 0.08814139 eV/atom
DH_LMP_PBE = 0.03796146 eV/atom
DH_PBE = 0.04276064 eV/atom
STD_DH_LMP_PBE = 1.10154933e-02 eV/atom
STD_DH_PBE = 1.17013391e-02 eV/atom
COV_DH_PBE_LMP = 1.28071006e-04 (eV/atom)^2
Cp_solid_PBE = 4.58485833e-04 eV/atom/K
Cp_liquid_PBE = 1.43673333e-04 eV/atom/K
Cp_avg_PBE = 3.01079583e-04 eV/atom/K
DeltaT_PBE = 166.67 K
DH_raw_PBE = 0.09294057 eV/atom
MT_PBE = 1688.97908137 K
STD_PBE = 71.94857598 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 1499.4189974243964
STD_LMP = 34.3554423083935
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -7.36460361
R2SCAN_energy_eV_per_atom = -19.74551274
N_solid_R2SCAN = 6
SEM_lammps_solid_R2SCAN = 9.73760939e-03 eV/atom
SEM_R2SCAN_solid = 1.71664894e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -7.27646222
R2SCAN_energy_eV_per_atom = -19.61400730
N_liquid_R2SCAN = 6
SEM_lammps_liquid_R2SCAN = 5.14976278e-03 eV/atom
SEM_R2SCAN_liquid = 3.50972500e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.08814139 eV/atom
DH_LMP_R2SCAN = 0.03796146 eV/atom
DH_R2SCAN = 0.08132551 eV/atom
STD_DH_LMP_R2SCAN = 1.10154933e-02 eV/atom
STD_DH_R2SCAN = 1.75216017e-02 eV/atom
COV_DH_R2SCAN_LMP = 1.71069298e-04 (eV/atom)^2
Cp_solid_R2SCAN = 4.58485833e-04 eV/atom/K
Cp_liquid_R2SCAN = 1.43673333e-04 eV/atom/K
Cp_avg_R2SCAN = 3.01079583e-04 eV/atom/K
DeltaT_R2SCAN = 166.67 K
DH_raw_R2SCAN = 0.13150544 eV/atom
MT_R2SCAN = 3212.23214394 K
STD_R2SCAN = 457.92176680 K
=== DFT corrections end ===
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
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
Wrote /data/qhong7/qhong7/sluschi_auto/8649416f-b4c1-4923-a56d-fd33e8b5787c/TiPbO3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8649416f-b4c1-4923-a56d-fd33e8b5787c/TiPbO3/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 8
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 | 2 | 2 | 4
1625 | 0 | 4 | 4
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1499.52 K
Uncertainty = 34.18 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1499.6084196469790 34.333998584074379
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 4 0 4
1500 2 2 4
1625 0 4 4
1750 0 1 1
2000 0 1 1
current fit
1 1499.6084196469790 34.333998584074379
possibilities:
current fit
0 1499.6084196469790 34.333998584074379
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 -7.458126 0.125807 977.355969 13.834537 -781.995363 0.00000009 up 7.570e-08 P1 (1)
1250/1 -7.425741 0.160779 1249.047050 13.896042 4647.915076 -0.00000078 down 2.280e-08
1375/1 -7.404917 0.176201 1368.850105 13.964937 2685.427778 -0.00000278 down 8.660e-08 P1 (1)
1375/2 -7.396975 0.177964 1382.548365 14.231030 -163.563259 -0.00000432 down 7.090e-07 P1 (1)
1375/3 -7.352151 0.177213 1376.712885 15.317888 8039.962645 -0.00000058 down 1.620e-06 P1 (1)
1375/4 -7.385740 0.179716 1396.160530 14.874809 -6561.254570 -0.00000587 down 4.330e-08 P1 (1)
1500/1 -7.331664 0.193204 1500.941910 15.842153 -689.721560 0.00000080 up 1.340e-06 P1 (1)
1500/2 -7.309859 0.191431 1487.172355 16.362786 11468.696310 0.00000333 up 2.070e-06 P1 (1)
1500/3 -7.293172 0.191893 1490.763115 17.015211 21844.587550 0.00000334 up 9.480e-06 P1 (1)
1500/4 -7.296166 0.190422 1479.330080 16.839121 20844.203100 0.00000320 up 5.440e-06 P1 (1)
1625/1 -7.271147 0.210845 1637.989995 18.470921 9179.762585 0.00000310 up 8.140e-06 P1 (1)
1625/2 -7.270417 0.207854 1614.755400 18.311360 11396.123870 0.00000192 up 1.230e-05 P1 (1)
1625/3 -7.257220 0.208428 1619.216125 18.639553 9834.626545 0.00000318 up 1.610e-05 P1 (1)
1625/4 -7.269021 0.210354 1634.182005 18.866043 7829.203154 0.00000144 up 2.930e-05 P1 (1)
1750/1 -7.251198 0.226443 1759.169195 19.057812 11087.137245 0.00000104 up 1.290e-05 P1 (1)
2000/1 -7.200344 0.252579 1962.215935 19.286833 10234.925653 0.00000147 up 1.380e-05 P1 (1)
500/1 -7.515059 0.064296 499.500537 13.601320 763.409369 0.00000001 up 9.430e-08 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/8649416f-b4c1-4923-a56d-fd33e8b5787c/TiPbO3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8649416f-b4c1-4923-a56d-fd33e8b5787c/TiPbO3/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 8
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 | 2 | 2 | 4
1625 | 0 | 4 | 4
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1499.42 K
Uncertainty = 34.36 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8649416f-b4c1-4923-a56d-fd33e8b5787c/TiPbO3/Dir_lammps/cost_table.out
Collected 67 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 67
Total wall time = 2:13:09
Total seconds = 7989
Total GPU hours = 2.22
====================================
Ti1 Pb1 O3 1.0 3.8795519000000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 3.8795519000000001 -0.0000000000000000 0.0000000000000000 -0.0000000000000000 4.2858876199999996 Ti Pb O 1 1 3 direct 0.5000000000000000 0.5000000000000000 0.5825144400000000 Ti -0.0000000000000000 0.0000000000000000 0.1235879500000000 Pb -0.0000000000000000 0.5000000000000000 0.4941576500000000 O 0.5000000000000000 0.0000000000000000 0.4941576500000000 O 0.5000000000000000 0.5000000000000000 0.9957823200000000 O
No output files have been received yet.