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:
0.0000000000000000 -13.641487740000001 0.0000000000000000
-6.3136713000000002 0.0000000000000000 13.530201269999999
-12.627342600000000 0.0000000000000000 -4.5100670899999997
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
13.641 14.931 13.409 84.640 90.000 90.000
In UNIT-cell, number of atoms: 2 4 total: 6
Inverse Matrix is:
-0.0000000000000000 -2.2626636083690775E-002 -6.7879908251072332E-002
-7.3305787393538352E-002 0.0000000000000000 -0.0000000000000000
0.0000000000000000 6.3350340474488537E-002 -3.1675170237244268E-002
In SUPER-cell, number of atoms: 84 168 total: 252
POSCAR_STRCT atoms = 252
Accepted radius = 14 with 252 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/c31ea3e2-6843-4a34-8115-bd62d8ca30dc/Pt2O4/Dir_lammps
['Pt', 'O']
elements: ['Pt', 'O']
counts: [84, 168]
solid atom IDs: 1:252
liquid atom IDs: 253:504
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 = 19016.052100
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -25375.441500
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -4912.963240
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 91263.369900
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = 58279.436100
New scale = 1.0250000000000001
==============================
Iteration 3
Current scale = 1.0250000000000001
Pressure = 23767.829280
New scale = 1.0350000000000001
==============================
Iteration 4
Current scale = 1.0350000000000001
Pressure = 4484.439700
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 37445.162500
New scale = 1.0450000000000002
==============================
Iteration 2
Current scale = 1.0450000000000002
Pressure = 23491.079530
New scale = 1.0550000000000002
==============================
Iteration 3
Current scale = 1.0550000000000002
Pressure = 901.378450
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0550000000000002
==============================
Iteration 1
Current scale = 1.0550000000000002
Pressure = 19465.049590
New scale = 1.0650000000000002
==============================
Iteration 2
Current scale = 1.0650000000000002
Pressure = 8125.486510
New scale = 1.0750000000000002
==============================
Iteration 3
Current scale = 1.0750000000000002
Pressure = -7609.320053
Step reduced to 0.005
New scale = 1.0700000000000003
==============================
Iteration 4
Current scale = 1.0700000000000003
Pressure = 2604.091290
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/c31ea3e2-6843-4a34-8115-bd62d8ca30dc/Pt2O4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c31ea3e2-6843-4a34-8115-bd62d8ca30dc/Pt2O4/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 = 7237.21 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7245.4362105063256
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: 1.0700000000000003
==============================
Iteration 1
Current scale = 1.0700000000000003
Pressure = -4255.180880
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c31ea3e2-6843-4a34-8115-bd62d8ca30dc/Pt2O4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c31ea3e2-6843-4a34-8115-bd62d8ca30dc/Pt2O4/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 = 7275.38 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1539.1992590000000 7267.9850627291207
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: 1.0550000000000002
==============================
Iteration 1
Current scale = 1.0550000000000002
Pressure = 10910.892500
New scale = 1.0650000000000002
==============================
Iteration 2
Current scale = 1.0650000000000002
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 0
MT_LMP = 1464.300761960083
STD_LMP = 75.94065778992878
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 = 1464.300761960083
STD_LMP = 75.94065778992878
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 ===
Pressure = -10222.360140
Step reduced to 0.005
New scale = 1.0600000000000003
==============================
Iteration 3
Current scale = 1.0600000000000003
Pressure = 388.367180
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c31ea3e2-6843-4a34-8115-bd62d8ca30dc/Pt2O4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c31ea3e2-6843-4a34-8115-bd62d8ca30dc/Pt2O4/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 = 7286.68 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1538.8273520000000 7293.8232927081472
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: 1.0550000000000002
==============================
Iteration 1
Current scale = 1.0550000000000002
Pressure = 6498.698540
New scale = 1.0650000000000002
==============================
Iteration 2
Current scale = 1.0650000000000002
Pressure = -9574.756220
Step reduced to 0.005
New scale = 1.0600000000000003
==============================
Iteration 3
Current scale = 1.0600000000000003
Pressure = -7592.311470
New scale = 1.0550000000000004
==============================
Iteration 4
Current scale = 1.0550000000000004
Pressure = 4001.912090
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = 7132.598330
New scale = 1.0650000000000004
==============================
Iteration 2
Current scale = 1.0650000000000004
Pressure = -5729.688410
Step reduced to 0.005
New scale = 1.0600000000000005
==============================
Iteration 3
Current scale = 1.0600000000000005
Pressure = -7898.956830
New scale = 1.0550000000000006
==============================
Iteration 4
Current scale = 1.0550000000000006
Pressure = 281.477568
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = 5904.784274
New scale = 1.0650000000000006
==============================
Iteration 2
Current scale = 1.0650000000000006
Pressure = -3098.683380
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: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = 530.531630
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1200 ...
Using scale from current temperature folder: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = 3206.835110
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1300 ...
Using scale from current temperature folder: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = 6906.284780
New scale = 1.0700000000000003
==============================
Iteration 2
Current scale = 1.0700000000000003
Pressure = -9816.138480
Step reduced to 0.005
New scale = 1.0650000000000004
==============================
Iteration 3
Current scale = 1.0650000000000004
Pressure = -2926.705460
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c31ea3e2-6843-4a34-8115-bd62d8ca30dc/Pt2O4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c31ea3e2-6843-4a34-8115-bd62d8ca30dc/Pt2O4/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 3 | 1 | 4
1625 | 0 | 4 | 4
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1482.60 K
Uncertainty = 135.35 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1483.3058677382269 134.14944836868830
500 1 0 1
1000 1 0 1
1500 3 1 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: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 28539.873840
New scale = 1.0450000000000002
==============================
Iteration 2
Current scale = 1.0450000000000002
Pressure = 9703.947655
New scale = 1.0550000000000002
==============================
Iteration 3
Current scale = 1.0550000000000002
Pressure = -5532.413500
Step reduced to 0.005
New scale = 1.0500000000000003
==============================
Iteration 4
Current scale = 1.0500000000000003
Pressure = 8462.264850
Step reduced to 0.0025
New scale = 1.0525000000000002
==============================
Iteration 5
Current scale = 1.0525000000000002
Pressure = -3284.526540
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/c31ea3e2-6843-4a34-8115-bd62d8ca30dc/Pt2O4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c31ea3e2-6843-4a34-8115-bd62d8ca30dc/Pt2O4/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 7
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 | 0 | 4 | 4
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1508.57 K
Uncertainty = 72.56 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1508.7513262582258 72.045523116111085
500 1 0 1
1000 1 0 1
1250 1 0 1
1500 3 1 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: 1.0650000000000006
==============================
Iteration 1
Current scale = 1.0650000000000006
Pressure = -16998.828220
Step reduced to 0.005
New scale = 1.0600000000000007
==============================
Iteration 2
Current scale = 1.0600000000000007
Pressure = -8706.973150
New scale = 1.0550000000000008
==============================
Iteration 3
Current scale = 1.0550000000000008
Pressure = 2521.519100
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/c31ea3e2-6843-4a34-8115-bd62d8ca30dc/Pt2O4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c31ea3e2-6843-4a34-8115-bd62d8ca30dc/Pt2O4/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 7
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 | 0 | 4 | 4
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1518.62 K
Uncertainty = 47.55 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1518.7837454911726 47.735231647271384
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 1 0 1
1500 3 1 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: 1.0550000000000008
==============================
Iteration 1
Current scale = 1.0550000000000008
Pressure = -66.195019
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1200 ...
Using scale from current temperature folder: 1.0550000000000008
==============================
Iteration 1
Current scale = 1.0550000000000008
Pressure = 2950.373400
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1300 ...
Using scale from current temperature folder: 1.0550000000000008
==============================
Iteration 1
Current scale = 1.0550000000000008
Pressure = 195.037790
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 = 10100
1625
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
Wrote /data/qhong7/qhong7/sluschi_auto/c31ea3e2-6843-4a34-8115-bd62d8ca30dc/Pt2O4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c31ea3e2-6843-4a34-8115-bd62d8ca30dc/Pt2O4/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 | 2 | 2 | 4
1500 | 3 | 1 | 4
1625 | 0 | 4 | 4
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1462.05 K
Uncertainty = 7011.57 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1462.0485489999999 7016.3542850708654
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 2 2 4
1500 3 1 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 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 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 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 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: 1.0525000000000002
==============================
Iteration 1
Current scale = 1.052500000000000Pressure = 143.935780
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.0525000000000002
==============================
Iteration 1
Current scale = 1.0525000000000002
Pressure = -9475.238460
Step reduced to 0.005
New scale = 1.0475000000000003
==============================
Iteration 2
Current scale = 1.0475000000000003
Pressure = 6099.279720
Step reduced to 0.0025
New scale = 1.0500000000000003
==============================
Iteration 3
Current scale = 1.0500000000000003
Pressure = -566.392510
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.0500000000000003
==============================
Iteration 1
Current scale = 1.0500000000000003
Pressure = 3955.792778
Converged!
Now running full trajectory...
Completed!
==============================
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
Wrote /data/qhong7/qhong7/sluschi_auto/c31ea3e2-6843-4a34-8115-bd62d8ca30dc/Pt2O4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c31ea3e2-6843-4a34-8115-bd62d8ca30dc/Pt2O4/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 | 4 | 0 | 4
1375 | 2 | 2 | 4
1500 | 3 | 1 | 4
1625 | 0 | 4 | 4
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1512.29 K
Uncertainty = 187.76 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1510.6280363299627 185.84365279393833
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 2 2 4
1500 3 1 4
1625 0 4 4
1750 0 1 1
2000 0 1 1
current fit
1 1510.6280363299627 185.84365279393833
possibilities:
current fit
1 1511.2827474489955 184.50716587155216
possibilities:
500.00000000000000 2 0 2
1 1505.7391215431498 169.77491685481118
1000.0000000000000 2 0 2
1 1493.4329950601493 129.66850985818181
1000.0000000000000 2 0 2
1 1493.1584323351776 129.78956606157044
1250.0000000000000 8 0 8
1 1489.2689866390488 78.057844367482176
1250.0000000000000 6 2 8
1 1419.7251300000000 6922.9184405792348
1375.0000000000000 4 4 8
1 1567.4537833136221 379.11193456945443
1375.0000000000000 6 2 8
1 1515.0384925934779 91.583830932876822
1500.0000000000000 6 2 8
1 1497.8659308040001 5983.0525991023233
1500.0000000000000 3 5 8
1 1418.3312382176421 65.350320861772431
1625.0000000000000 0 8 8
1 1443.9830246290740 59.203618931136297
1625.0000000000000 3 5 8
1 1537.1517810000003 6808.1603464741738
1750.0000000000000 0 2 2
1 1471.2927215570039 91.193466867074633
1750.0000000000000 0 2 2
1 1471.3146891371503 90.623548091493348
2000.0000000000000 0 2 2
1 1475.4179219947594 95.390993814908441
750.00000000000000 4 0 4
1 1487.7727678904291 114.30360550265178
1125.0000000000000 4 0 4
1 1483.6321484071877 84.022573012302288
1312.5000000000000 3 1 4
1 1528.5825968884001 222.83158071152397
1437.5000000000000 2 2 4
1 1497.0392686956000 162.08330125976451
1562.5000000000000 1 3 4
1 1463.1209766239579 83.568856875124439
1687.5000000000000 0 4 4
1 1449.8969369531269 60.983278565283868
1875.0000000000000 0 4 4
1 1459.0878565190055 65.539311472139147
=== 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 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: 2 MD duplicate(s) at 1750.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 2
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature foer: 1.0700000000000003
==============================
Iteration 1
Current scale = 1.0700000000000003
Pressure = -6304.687350
Step reduced to 0.005
New scale = 1.0650000000000004
==============================
Iteration 2
Current scale = 1.0650000000000004
Pressure = -213.648010
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c31ea3e2-6843-4a34-8115-bd62d8ca30dc/Pt2O4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c31ea3e2-6843-4a34-8115-bd62d8ca30dc/Pt2O4/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 4 | 0 | 4
1375 | 2 | 2 | 4
1500 | 3 | 1 | 4
1625 | 0 | 4 | 4
1750 | 0 | 2 | 2
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1471.03 K
Uncertainty = 91.39 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1471.0455466500000 91.208796062526062
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 2 2 4
1500 3 1 4
1625 0 4 4
1750 0 2 2
2000 0 1 1
current fit
1 1471.0455466500000 91.208796062526062
possibilities:
current fit
1 1470.9726940445948 91.510075530346143
possibilities:
500.00000000000000 2 0 2
1 1470.9151727408246 90.168779498592087
1000.0000000000000 2 0 2
1 1470.3965903458588 83.446923242581420
1000.0000000000000 2 0 2
1 1470.5067859802341 83.807916457564971
1250.0000000000000 8 0 8
1 1479.1309540893490 64.436162007213895
1250.0000000000000 6 2 8
1 1404.2749006750000 2685.3437290054453
1375.0000000000000 4 4 8
1 1454.1661766813477 102.71420858075356
1375.0000000000000 6 2 8
1 1499.6782351763197 65.913732396488811
1500.0000000000000 6 2 8
1 1534.5251968556040 143.05497564320422
1500.0000000000000 3 5 8
1 1417.6688384185193 60.103317533989312
1625.0000000000000 0 8 8
1 1442.3884914386799 56.675885235128938
1625.0000000000000 3 5 8
1 1527.0175570649999 6895.9757243924823
1750.0000000000000 0 4 4
1 1456.8781543699170 66.349413837276842
1750.0000000000000 0 4 4
1 1456.7696885719836 66.490045736580640
2000.0000000000000 0 2 2
1 1464.5433797504845 76.241014698989162
750.00000000000000 4 0 4
1 1470.3007464165471 82.832465780083567
1125.0000000000000 4 0 4
1 1472.4893295316765 69.465835489702954
1312.5000000000000 3 1 4
1 1471.3728525453657 94.861063515266054
1437.5000000000000 2 2 4
1 1463.3615891428913 83.310243195484560
1562.5000000000000 000000000 1 3 4
1 1456.9529197954437 70.715146004827076
1687.5000000000000 0 4 4
1 1447.9886467849126 58.412276312107082
1875.0000000000000 0 4 4
1 1456.1598593450833 62.008194107245579
=== 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 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: 2 MD duplicate(s) at 2000.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
2000, 2000, 2
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0700000000000003
==============================
Iteration 1
Current scale = 1.07000Pressure = 5187.488100
New scale = 1.0800000000000003
==============================
Iteration 2
Current scale = 1.0800000000000003
Pressure = -6010.846710
Step reduced to 0.005
New scale = 1.0750000000000004
==============================
Iteration 3
Current scale = 1.0750000000000004
Pressure = -289.042027
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c31ea3e2-6843-4a34-8115-bd62d8ca30dc/Pt2O4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c31ea3e2-6843-4a34-8115-bd62d8ca30dc/Pt2O4/Dir_lammps/summary.out
Collected 22 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 4 | 0 | 4
1375 | 2 | 2 | 4
1500 | 3 | 1 | 4
1625 | 0 | 4 | 4
1750 | 0 | 2 | 2
2000 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1464.35 K
Uncertainty = 76.49 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1464.6579305549667 76.460032557487992
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 2 2 4
1500 3 1 4
1625 0 4 4
1750 0 2 2
2000 0 2 2
current fit
1 1464.6579305549667 76.460032557487992
possibilities:
current fit
1 1464.2257128126148 75.960310147770628
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 -5.524632 0.130009 1007.794421 12.322243 7021.827741 -0.00000426 down 1.410e-07 P1 (1)
1250/1 -5.395269 0.161201 1249.581885 13.251212 -11965.598635 -0.00000243 down 2.200e-06 P1 (1)
1250/2 -5.413647 0.160509 1244.219400 13.015603 2860.886889 -0.00000443 down 9.110e-07 P1 (1)
1250/3 -5.417114 0.162259 1257.782780 13.075067 -4655.472034 -0.00000552 down 1.480e-06 P1 (1)
1250/4 -5.416067 0.161829 1254.452295 13.060981 -486.682620 -0.00000670 down 1.420e-07 P1 (1)
1375/1 -5.367881 0.178691 1385.164685 13.521751 -2011.372896 -0.00000343 down 2.760e-06 P1 (1)
1375/2 -5.369700 0.177346 1374.737800 13.260969 -8359.712657 -0.00000583 down 3.700e-06 P1 (1)
1375/3 -5.363603 0.177904 1379.059345 13.361897 -657.997134 -0.00000440 down 3.080e-06 P1 (1)
1375/4 -5.367029 0.177991 1379.739395 13.476191 -5855.891181 -0.00000478 down 1.640e-06 P1 (1)
1500/1 -5.336357 0.195496 1515.430795 13.703086 -8645.427999 -0.00000691 down 2.700e-06 P1 (1)
1500/2 -5.358458 0.193575 1500.539005 13.286791 -476.078331 -0.00000225 down 3.950e-07 P1 (1)
1500/3 -5.370966 0.195935 1518.830985 13.327811 -2897.558840 -0.00000719 down 2.060e-06 P1 (1)
1500/4 -5.335797 0.195180 1512.982185 13.621143 -6712.227325 -0.00000666 down 3.650e-06 P1 (1)
1625/1 -5.301819 0.210217 1629.544095 13.670614 -3914.857575 -0.00000434 down 8.110e-06 P1 (1)
1625/2 -5.313749 0.209594 1624.709555 13.721970 -5675.265476 -0.00000400 down 7.690e-06 P1 (1)
1625/3 -5.333491 0.209939 1627.388700 13.552372 -8894.202273 -0.00000582 down 6.850e-06 P1 (1)
1625/4 -5.312272 0.210094 1628.585900 13.706452 -3330.518484 -0.00000733 down 8.240e-06 P1 (1)
1750/1 -5.268740 0.225892 1751.047350 13.945839 -2689.389771 -0.00000932 down 9.990e-06 P1 (1)
1750/2 -5.249708 0.225702 1749.581130 14.010540 -6320.639470 -0.00000048 down 6.720e-06 P1 (1)
2000/1 -5.140797 0.259915 2014.790805 14.695182 1431.429552 0.00000214 up 1.930e-05 P1 (1)
2000/2 -5.133444 0.255508 1980.629575 14.662280 8580.423683 0.00000192 up 3.570e-05 P1 (1)
500/1 -5.718459 0.064741 501.854131 11.379384 1492.695772 0.00000003 up 1.290e-08 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/c31ea3e2-6843-4a34-8115-bd62d8ca30dc/Pt2O4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c31ea3e2-6843-4a34-8115-bd62d8ca30dc/Pt2O4/Dir_lammps/summary.out
Collected 22 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 4 | 0 | 4
1375 | 2 | 2 | 4
1500 | 3 | 1 | 4
1625 | 0 | 4 | 4
1750 | 0 | 2 | 2
2000 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1464.30 K
Uncertainty = 75.94 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/c31ea3e2-6843-4a34-8115-bd62d8ca30dc/Pt2O4/Dir_lammps/cost_table.out
Collected 76 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 22
Total log files (incl. subruns) = 76
Total wall time = 4:31:48
Total seconds = 16308
Total GPU hours = 4.53
====================================
Pt2 O4 1.0 3.1568356500000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.5471625800000002 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.5100670899999997 Pt O 2 4 direct -0.0000000000000000 -0.0000000000000000 0.0000000000000000 Pt 0.5000000000000000 0.5000000000000000 0.5000000000000000 Pt -0.0000000000000000 0.7386030700000000 0.6408093700000000 O 0.0000000000000000 0.2613969300000000 0.3591906300000000 O 0.5000000000000000 0.2386030700000000 0.8591906300000000 O 0.5000000000000000 0.7613969300000000 0.1408093700000000 O
No output files have been received yet.