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:
-7.6959815599999999 0.0000000000000000 -8.8865543599999999
-7.6959815599999999 0.0000000000000000 8.8865543600000017
1.0100000000790033E-006 10.883760960000000 8.8817841970012523E-016
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.756 11.756 10.884 90.000 90.000 98.213
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
-6.4968970637710316E-002 -6.4968970637710302E-002 0.0000000000000000
6.0290427766977846E-009 6.0290427675147150E-009 9.1880003950399164E-002
-5.6264777071593802E-002 5.6264777071593802E-002 0.0000000000000000
In SUPER-cell, number of atoms: 24 24 total: 48
POSCAR_STRCT atoms = 48
Too few atoms: 48 < 50. Increasing radius from 11 to 12
Generating solid with radius = 12
*** Generate a supercell from the current unitcell ***
The supercell is:
-5.1306536999999999 7.2558406399999997 -8.8865543599999999
-10.261309420000000 -7.2558406399999997 0.0000000000000000
-5.1306536999999999 7.2558406399999997 8.8865543599999999
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
12.567 12.567 12.567 90.000 90.000 90.000
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
-3.2484485318855158E-002 -6.4968970637710316E-002 -3.2484485318855158E-002
4.5940004989720964E-002 -4.5939995946156810E-002 4.5940004989720964E-002
-5.6264777071593816E-002 0.0000000000000000 5.6264777071593816E-002
In SUPER-cell, number of atoms: 32 32 total: 64
POSCAR_STRCT atoms = 64
Accepted radius = 12 with 64 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/d7f1c1e4-1c1f-4fc4-8525-87fa07840702/KCl/Dir_lammps
['K', 'Cl']
elements: ['K', 'Cl']
counts: [32, 32]
solid atom IDs: 1:64
liquid atom IDs: 65:128
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 = 14048.163600
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 8804.424800
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 4522.907240
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 17555.061000
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 13765.070460
New scale = 1.04
==============================
Iteration 3
Current scale = 1.04
Pressure = 10311.835790
New scale = 1.05
==============================
Iteration 4
Current scale = 1.05
Pressure = 7770.173723
New scale = 1.06
==============================
Iteration 5
Current scale = 1.06
Pressure = 6050.303640
New scale = 1.07
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 9917.393200
New scale = 1.08
==============================
Iteration 2
Current scale = 1.08
Pressure = 6840.109290
New scale = 1.09
==============================
Iteration 3
Current scale = 1.09
Pressure = 4385.517190
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.09
==============================
Iteration 1
Current scale = 1.09
Pressure = 10724.823650
New scale = 1.1
==============================
Iteration 2
Current scale = 1.1
Pressure = 9288.044870
New scale = 1.11
==============================
Iteration 3
Current scale = 1.11
Pressure = 7882.509150
New scale = 1.12
==============================
Iteration 4
Current scale = 1.12
Pressure = 7047.351690
New scale = 1.1300000000000001
==============================
Iteration 5
Current scale = 1.1300000000000001
Pressure = 4249.788020
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/d7f1c1e4-1c1f-4fc4-8525-87fa07840702/KCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d7f1c1e4-1c1f-4fc4-8525-87fa07840702/KCl/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 507.78 K
Uncertainty = 8267.48 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8269.4176515733943
500 1 0 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 750.00000000000000 K
750, 750, 1
Adaptive temp step = 100
750
Start running job (temp, id) 750 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 12452.771970
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 8798.669010
New scale = 1.04
==============================
Iteration 3
Current scale = 1.04
Pressure = 5927.163356
New scale = 1.05
==============================
Iteration 4
Current scale = 1.05
Pressure = 3423.793950
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/d7f1c1e4-1c1f-4fc4-8525-87fa07840702/KCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d7f1c1e4-1c1f-4fc4-8525-87fa07840702/KCl/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 759.09 K
Uncertainty = 8259.01 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 759.09489150000002 8235.5395510218586
500 1 0 1
750 1 0 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 875.00000000000000 K
875, 875, 1
Adaptive temp step = 100
875
Start running job (temp, id) 875 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 6658.397590
gin ===
=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 759.0948915
STD_LMP = 8235.539551021859
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 ===
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 3748.170700
Converged!
Now running full trajectory...
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 876.3106563396015
STD_LMP = 50.444066080007
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -3.27132547
PBE_energy_eV_per_atom = -3.23978381
N_solid_PBE = 4
SEM_lammps_solid_PBE = 5.43393900e-03 eV/atom
SEM_PBE_solid = 5.36705697e-03 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -3.16341516
PBE_energy_eV_per_atom = -3.13179406
N_liquid_PBE = 8
SEM_lammps_liquid_PBE = 1.74378135e-03 eV/atom
SEM_PBE_liquid = 2.30345744e-03 eV/atom
DH_LMP_raw_PBE = 0.10791031 eV/atom
DH_LMP_PBE = 0.08334604 eV/atom
DH_PBE = 0.08342548 eV/atom
STD_DH_LMP_PBE = 5.70687887e-03 eV/atom
STD_DH_PBE = 5.84048086e-03 eV/atom
COV_DH_PBE_LMP = 3.21956749e-05 (eV/atom)^2
Cp_solid_PBE = 2.70593333e-04 eV/atom/K
Cp_liquid_PBE = 1.79610966e-04 eV/atom/K
Cp_avg_PBE = 2.25102150e-04 eV/atom/K
DeltaT_PBE = 109.12 K
DH_raw_PBE = 0.10798975 eV/atom
MT_PBE = 877.14586688 K
STD_PBE = 52.93870434 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 876.3106563396015
STD_LMP = 50.444066080007
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -3.27132547
R2SCAN_energy_eV_per_atom = -8.04921886
N_solid_R2SCAN = 4
SEM_lammps_solid_R2SCAN = 5.43393900e-03 eV/atom
SEM_R2SCAN_solid = 7.03704152e-03 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -3.16341516
R2SCAN_energy_eV_per_atom = -7.93163879
N_liquid_R2SCAN = 8
SEM_lammps_liquid_R2SCAN = 1.74378135e-03 eV/atom
SEM_R2SCAN_liquid = 2.54273810e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.10791031 eV/atom
DH_LMP_R2SCAN = 0.08334604 eV/atom
DH_R2SCAN = 0.09301580 eV/atom
STD_DH_LMP_R2SCAN = 5.70687887e-03 eV/atom
STD_DH_R2SCAN = 7.48234391e-03 eV/atom
COV_DH_R2SCAN_LMP = 4.09816510e-05 (eV/atom)^2
Cp_solid_R2SCAN = 2.70593333e-04 eV/atom/K
Cp_liquid_R2SCAN = 1.79610966e-04 eV/atom/K
Cp_avg_R2SCAN = 2.25102150e-04 eV/atom/K
DeltaT_R2SCAN = 109.12 K
DH_raw_R2SCAN = 0.11758007 eV/atom
MT_R2SCAN = 977.97970928 K
STD_R2SCAN = 61.07806938 K
=== DFT corrections end ===
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/d7f1c1e4-1c1f-4fc4-8525-87fa07840702/KCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d7f1c1e4-1c1f-4fc4-8525-87fa07840702/KCl/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
750 | 1 | 0 | 1
875 | 1 | 0 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 896.41 K
Uncertainty = 7538.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 896.40593000000001 7558.9879158204503
500 1 0 1
750 1 0 1
875 1 0 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
875, 875, 4
Adaptive temp step = 100
875
Start running job (temp, id) 875 1100 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 3684.749280
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1200 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 5097.895290
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = 3246.283760
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1300 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 1822.639231
Converged!
Now running full trajectory...
Completed!
==============================
1000, 1000, 4
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 4521.173290
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 4438.533220
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 4530.924924
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/d7f1c1e4-1c1f-4fc4-8525-87fa07840702/KCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d7f1c1e4-1c1f-4fc4-8525-87fa07840702/KCl/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
750 | 1 | 0 | 1
875 | 3 | 1 | 4
1000 | 1 | 3 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 933.23 K
Uncertainty = 2542.99 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 933.23490050000009 2541.7841477999932
500 1 0 1
750 1 0 1
875 3 1 4
1000 1 3 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 1 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
750, 750, 4
Adaptive temp step = 100
750
Start running job (temp, id) 750 1100 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 2716.034660
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1200 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 4456.326120
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1300 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 2917.140180
Converged!
Now running full trajectory...
Completed!
==============================
875, 875, 4
Adaptive temp step = 100
875
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
1250, 1250, 1
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 5794.398280
New scale = 1.08
==============================
Iteration 2
Current scale = 1.08
Pressure = 3638.748570
Converged!
Now running full trajectory...
Completed!
==============================
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
Wrote /data/qhong7/qhong7/sluschi_auto/d7f1c1e4-1c1f-4fc4-8525-87fa07840702/KCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d7f1c1e4-1c1f-4fc4-8525-87fa07840702/KCl/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
750 | 3 | 1 | 4
875 | 3 | 1 | 4
1000 | 1 | 3 | 4
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 903.95 K
Uncertainty = 2232.18 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and stature and std error: 903.95430099999999 2234.5110810482965
500 1 0 1
750 3 1 4
875 3 1 4
1000 1 3 4
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 1 MD duplicate(s) at 1125.0000000000000 K
next job: 1 MD duplicate(s) at 625.00000000000000 K
625, 625, 1
Adaptive temp step = 100
625
Start running job (temp, id) 625 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 1432.781850
Converged!
Now running full trCompleted!
==============================
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 1
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1000 ...
Using closest available scale or default: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 5537.216540
New scale = 1.08
==============================
Iteration 2
Current scale = 1.08
Pressure = 4914.822770
Converged!
Now running full trajectory...
Completed!
==============================
625, 625, 1
Adaptive temp step = 100
625
Wrote /data/qhong7/qhong7/sluschi_auto/d7f1c1e4-1c1f-4fc4-8525-87fa07840702/KCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d7f1c1e4-1c1f-4fc4-8525-87fa07840702/KCl/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 1 | 0 | 1
750 | 3 | 1 | 4
875 | 3 | 1 | 4
1000 | 1 | 3 | 4
1125 | 0 | 1 | 1
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 895.56 K
Uncertainty = 2090.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 895.55940400000009 2093.0215669188005
500 1 0 1
625 1 0 1
750 3 1 4
875 3 1 4
1000 1 3 4
1125 0 1 1
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
625, 625, 4
Adaptive temp step = 100
625
Start running job (temp, id) 625 1100 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 2390.277172
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1200 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 1397.792246
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1300 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 1676.153326
Converged!
Now running full trajectory...
Completed!
==============================
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 4732.539830
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 3859.680420
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 3774.832720
Converged!
Now running full trajectory...
Completed!
==============================
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
Wrote /data/qhong7/qhong7/sluschi_auto/d7f1c1e4-1c1f-4fc4-8525-87fa07840702/KCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d7f1c1e4-1c1f-4fc4-8525-87fa07840702/KCl/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 3 | 1 | 4
875 | 3 | 1 | 4
1000 | 1 | 3 | 4
1125 | 0 | 4 | 4
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 897.72 K
Uncertainty = 66.08 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 897.71079010761866 65.981651771442486
500 1 0 1
625 4 0 4
750 3 1 4
875 3 1 4
1000 1 3 4
1125 0 4 4
1250 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 897.71079010761866 65.981651771442486
possibilities:
current fit
1 897.61704638069239 66.152011468292557
possibilities:
500.00000000000000 2 0 2
1 898.21583588150611 65.151560170168295
625.00000000000000 8 0 8
1 901.93784248359395 60.092457347097287
625.00000000000000 7 1 8
1 883.38947389986811 96.401803385536709
750.00000000000000 6 2 8
1 890.81319119536727 66.444308934409975
750.00000000000000 7 1 8
1 914.14408214012792 56.272978712295767
875.00000000000000 6 2 8
1 920.02591055108951 61.769539648579595
875.00000000000000 4 4 8
1 864.60294420733555 55.801560417728354
1000.0000000000000 2 6 8
1 892.44741263228002 57.560372254253821
1000.0000000000000 3 5 8
1 920.95957093893310 69.277853584871153
1125.0000000000000 0 8 8
1 882.06718626112445 52.503573959748913
1125.0000000000000 1 7 8
1 904.64856568811854 66.458081963646180
1250.0000000000000 0 2 2
1 893.74452613731330 61.585119966055856
1250.0000000000000 0 2 2
1 894.15137036820352 61.790819483041496
1500.0000000000000 0 2 2
1 895.52311771303016 62.898726122139799
1500.0000000000000 0 2 2
1 896.00474813163726 63.199847764547407
2000.0000000000000 0 2 2
1 896.44629718286058 64.133159224435730
562.50000000000000 4 0 4
1 899.90777545044705 62.491389755941007
687.50000000000000 3 1 4
1 883.90360302726174 76.751367792853799
812.50000000000000 3 1 4
1 902.90876658424975 60.982329027608898
937.50000000000000 2 2 4
1 908.06498044366310 61.233080861969398
1062.5000000000000 0 4 4
1 877.52011549702240 51.047136786295830
1187.5000000000000 0 4 4
1 885.16556044600918 53.959357559117528
1375.0000000000000 0 4 4
1 890.22442888181808 56.533173992858387
1750.0000000000000 0 4 4
1 893.16328384315807 59.467878150276128
=== Find next job to run ===
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 2 MD duplicate(s) at 1250.0000000000000 K
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 2
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 5307.967220
New scale = 1.09
==============================
Iteration 2
Current scale = 1.09
Pressure = 3484.791432
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/d7f1c1e4-1c1f-4fc4-8525-87fa07840702/KCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d7f1c1e4-1c1f-4fc4-8525-87fa07840702/KCl/Dir_lammps/summary.out
Collected 25 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 3 | 1 | 4
875 | 3 | 1 | 4
1000 | 1 | 3 | 4
1125 | 0 | 4 | 4
1250 | 0 | 2 | 2
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 894.27 K
Uncertainty = 61.35 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 894.04400862832699 61.427210992647431
500 1 0 1
625 4 0 4
750 3 1 4
875 3 1 4
1000 1 3 4
1125 0 4 4
1250 0 2 2
1500 0 1 1
2000 0 1 1
current fit
1 894.04400862832699 61.427210992647431
possibilities:
current fit
1 894.15832655700297 61.702632609279711
possibilities:
500.00000000000000 2 0 2
1 894.08225679356178 61.078040712863469
625.00000000000000 8 0 8
1 898.61616715199636 56.925532643452200
625.00000000000000 7 1 8
1 871.42654426343586 81.199184256100580
750.00000000000000 6 2 8
1 885.76250934636266 60.804868909469732
750.00000000000000 7 1 8
1 910.68529333207175 52.734595725790768
875.00000000000000 6 2 8
1 915.41158425145670 55.744557991003816
875.00000000000000 4 4 8
1 862.72878116766663 52.927546953413142
1000.0000000000000 2 6 8
1 890.30315753337948 55.012314493604208
1000.0000000000000 3 5 8
1 916.27701053079295 63.025072275284899
1125.0000000000000 0 8 8
1 881.30121482489631 51.685935399629145
1125.0000000000000 1 7 8
1 901.95777222845584 62.892247492322234
1250.0000000000000 0 4 4
1 889.06965859716263 56.366448452676586
1250.0000000000000 0 4 4
1 889.27625708997505 56.532603031581850
1500.0000000000000 0 2 2
1 892.56826168973816 59.559485418870828
1500.0000000000000 0 2 2
1 892.16640371410642 59.629053504428491
2000.0000000000000 0 2 2
1 893.22009793077632 60.325408163315672
562.50000000000000 4 0 4
1 896.25678683330523 59.013571480324842
687.50000000000000 3 1 4
1 877.05736174977142 68.794399768521430
812.50000000000000 3 1 4
1 898.67935254081976 55.521847725220603
937.50000000000000 2 2 4
1 904.29387457229097 56.747574209722693
1062.5000000000000 0 4 4
1 876.29354349886398 50.262590565606871
1187.5000000000000 0 4 4
1 884.25770313455132 52.599237230505835
1375.0000000000000 0 4 4
1 888.54386849897867 54.988330411267242
1750.0000000000000 0 4 4
1 891.06626661234770 57.527309580486907
=== Find next job to run ===
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1062.5000000000000 K
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptptive temp step = 100
1125
1062, 1062, 4
Adaptive temp step = 100
1062
Start running job (temp, id) 1062 1000 ...
Using closest available scale or default: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 5036.756030
New scale = 1.08
==============================
Iteration 2
Current scale = 1.08
Pressure = 2477.254030
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1062 1100 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 3226.382680
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1062 1200 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 3585.867050
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1062 1300 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 3242.388140
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/d7f1c1e4-1c1f-4fc4-8525-87fa07840702/KCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d7f1c1e4-1c1f-4fc4-8525-87fa07840702/KCl/Dir_lammps/summary.out
Collected 29 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 17
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 3 | 1 | 4
875 | 3 | 1 | 4
1000 | 1 | 3 | 4
1062 | 0 | 4 | 4
1125 | 0 | 4 | 4
1250 | 0 | 2 | 2
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 876.11 K
Uncertainty = 50.53 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 876.39079032751863 50.337399113237240
500 1 0 1
625 4 0 4
750 3 1 4
875 3 1 4
1000 1 3 4
1062 0 4 4
1125 0 4 4
1250 0 2 2
1500 0 1 1
2000 0 1 1
current fit
1 876.39079032751863 50.337399113237240
possibilities:
current fit
1 876.49930868438241 50.196201888831041
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 -3.169688 0.126354 985.214123 42.939114 1851.989578 0.00000565 up 6.030e-05 P1 (1)
1000/2 -3.250262 0.129407 1009.022753 40.729475 -3352.711205 -0.00000368 down 1.130e-06 P1 (1)
1000/3 -3.173458 0.126392 985.513830 43.250883 1016.957137 0.00000496 up 4.780e-05 P1 (1)
1000/4 -3.167554 0.126819 988.840383 44.254468 1617.694426 0.00000255 up 5.990e-05 P1 (1)
1062/1 -3.156372 0.136077 1061.028301 44.052311 1868.398682 0.00000546 up 3.590e-05 P1 (1)
1062/2 -3.154638 0.136120 1061.363537 44.742417 2099.512049 0.00000332 up 7.400e-05 P1 (1)
1062/3 -3.155450 0.134548 1049.104411 44.605983 1812.603413 0.00000351 up 4.390e-05 P1 (1)
1062/4 -3.154067 0.134465 1048.455172 44.745309 1448.765882 0.00000417 up 5.860e-05 P1 (1)
1125/1 -3.145740 0.142501 1111.116195 44.337935 1800.011258 0.00000330 up 7.710e-05 P1 (1)
1125/2 -3.146751 0.144171 1124.133853 45.119940 1692.020819 0.00000332 up 5.050e-05 P1 (1)
1125/3 -3.147167 0.143316 1117.470710 44.557958 1734.964961 0.00000320 up 1.200e-04 P1 (1)
1125/4 -3.146093 0.145781 1136.688750 44.360414 2709.723694 0.00000781 up 7.700e-05 P1 (1)
1250/1 -3.128045 0.161753 1261.226430 45.514781 1842.053876 0.00000333 up 1.140e-04 P1 (1)
1250/2 -3.121738 0.157513 1228.166255 45.793606 3624.657317 0.00000384 up 8.730e-05 P1 (1)
1500/1 -3.097145 0.192087 1497.752400 46.652864 3256.314267 0.00000287 up 9.030e-05 P1 (1)
2000/1 -3.018609 0.256961 2003.587485 51.286315 4547.017190 0.00000386 up 3.100e-04 P1 (1)
500/1 -3.361091 0.064713 504.584980 35.091135 -948.063159 -0.00000008 down 2.920e-07 P1 (1)
625/1 -3.345465 0.080279 625.951850 35.074740 1388.754052 -0.00000159 down 4.030e-07 P1 (1)
625/2 -3.340266 0.080778 629.844269 35.880934 -719.393974 -0.00000436 down 2.570e-07 P1 (1)
625/3 -3.345481 0.079423 619.277594 34.997303 2251.531438 -0.00000221 down 5.110e-07 P1 (1)
625/4 -3.332625 0.079852 622.628695 35.874806 578.633240 -0.00000269 down 5.080e-08 P1 (1)
750/1 -3.314237 0.096704 754.026587 37.350921 -1805.877946 -0.00000340 down 9.590e-09 P1 (1)
750/2 -3.320351 0.095691 746.130058 36.500506 -175.186525 -0.00000125 down 1.420e-07 P1 (1)
750/3 -3.315243 0.097085 756.993841 37.267245 -2005.886181 -0.00000171 down 7.700e-07 P1 (1)
750/4 -3.292248 0.097541 760.553719 38.298685 -2308.375309 0.00000008 up 5.000e-06 P1 (1)
875/1 -3.292711 0.113265 883.159721 38.125653 -1375.273164 -0.00000235 down 2.920e-07 P1 (1)
875/2 -3.273448 0.113947 888.473414 39.865883 -4002.653310 -0.00000459 down 2.010e-07 P1 (1)
875/3 -3.186779 0.112006 873.342288 42.954368 963.295619 0.00000491 up 4.420e-05 P1 (1)
875/4 -3.274149 0.114040 889.201146 39.928718 -4270.101335 -0.00000660 down 1.290e-06 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/d7f1c1e4-1c1f-4fc4-8525-87fa07840702/KCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d7f1c1e4-1c1f-4fc4-8525-87fa07840702/KCl/Dir_lammps/summary.out
Collected 29 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 17
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 3 | 1 | 4
875 | 3 | 1 | 4
1000 | 1 | 3 | 4
1062 | 0 | 4 | 4
1125 | 0 | 4 | 4
1250 | 0 | 2 | 2
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 876.31 K
Uncertainty = 50.44 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/d7f1c1e4-1c1f-4fc4-8525-87fa07840702/KCl/Dir_lammps/cost_table.out
Collected 79 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 29
Total log files (incl. subruns) = 79
Total wall time = 2:48:52
Total seconds = 10132
Total GPU hours = 2.81
====================================
K1 Cl1 1.0 3.8479907799999999 0.0000000000000000 2.2216385900000000 1.2826639300000000 3.6279203199999999 2.2216385900000000 0.0000000000000000 0.0000000000000000 4.4432771799999999 K Cl 1 1 direct -0.0000000000000000 0.0000000000000000 -0.0000000000000000 K 0.5000000000000000 0.5000000000000000 0.5000000000000000 Cl
No output files have been received yet.