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:
8.6612517699999998 1.0000000000000000E-008 6.1244299100000008
-4.3306253699999999 7.5008650100000001 6.1244299100000008
-4.3306263999999999 -7.5008650200000000 6.1244309200000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.608 10.608 10.608 90.000 90.000 90.000
In UNIT-cell, number of atoms: 16 24 total: 40
Inverse Matrix is:
7.6971170298905475E-002 -3.8485582053022709E-002 -3.8485581899098127E-002
-1.6204268127314089E-009 6.6658984837847338E-002 -6.6658972224468871E-002
5.4426831543188198E-002 5.4426831543188212E-002 5.4426831543188212E-002
In SUPER-cell, number of atoms: 32 48 total: 80
POSCAR_STRCT atoms = 80
Accepted radius = 11 with 80 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/a3b4fcdd-f3b3-4acb-b509-ea7afdeb5809/Y16O24/Dir_lammps
['Y', 'O']
elements: ['Y', 'O']
counts: [32, 48]
solid atom IDs: 1:80
liquid atom IDs: 81:160
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 = 9427.041240
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -23898.517800
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -7901.551960
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 9427.211840
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 662.350252
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 19680.972400
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -14569.512780
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = 1134.886740
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 36308.754400
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = 2918.224863
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 22668.567020
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = 1534.253000
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/a3b4fcdd-f3b3-4acb-b509-ea7afdeb5809/Y16O24/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a3b4fcdd-f3b3-4acb-b509-ea7afdeb5809/Y16O24/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2044.93 K
Uncertainty = 6613.88 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6634.0732416791097
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2800.0 K
2800, 2800, 1
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1000 ...
Using closest available scale or default: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 30877.309600
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = 14546.106760
New scale = 1.0475000000000003
==============================
Iteration 3
Current scale = 1.0475000000000003
Pressure = 4183.134240
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/a3b4fcdd-f3b3-4acb-b509-ea7afdeb5809/Y16O24/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a3b4fcdd-f3b3-4acb-b509-ea7afdeb5809/Y16O24/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2050.41 K
Uncertainty = 10791.26 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10772.084831143045
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 22236.040000
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = 12335.682870
New scale = 1.0475000000000003
==============================
Iteration 3
Current scale = 1.0475000000000003
Pressure = -13273.915236
Step reduced to 0.005
New scale = 1.0425000000000004
==============================
Iteration 4
Current scale = 1.0425000000000004
Pressure = 5583.341720
Step reduced to 0.0025
New scale = 1.0450000000000004
==============================
Iteration 5
Current scale = 1.0450000000000004
Pressure = -14675.705112
Step reduced to 0.00125
New scale = 1.0437500000000004
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/a3b4fcdd-f3b3-4acb-b509-ea7afdeb5809/Y16O24/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a3b4fcdd-f3b3-4acb-b509-ea7afdeb5809/Y16O24/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 0 | 1 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2049.89 K
Uncertainty = 10851.76 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10848.177455803132
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 14936.509710
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = -2637.312776
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = -20791.463180
Step reduced to 0.005
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = 3693.156809
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = -3945.785850
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0437500000000004
==============================
Iteration 1
Current scale = 1.0437500000000004
Pressure = 1760.122590
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0437500000000004
==============================
Iteration 1
Current scale = 1.0437500000000004
Pressure = -355.585598
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0437500000000004
==============================
Iteration 1
Current scale = 1.0437500000000004
Pressure = -3326.578802
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/a3b4fcdd-f3b3-4acb-b509-ea7afdeb5809/Y16O24/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a3b4fcdd-f3b3-4acb-b509-ea7afdeb5809/Y16O24/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 3 | 1 | 4
2400 | 2 | 2 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2298.63 K
Uncertainty = 10235.91 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2298.6313610000002 10197.989784698215
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 3 1 4
2400 2 2 4
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
next job: 1 MD duplicate(s) at 2200.0000000000000 K
next job: 1 MD duplicate(s) at 2600.0000000000000 K
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: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = -21674.173910
Step reduced to 0.005
New scale = 1.0275000000000005
==============================
Iteration 2
Current scale = 1.0275000000000005
Pressure = -3665.090400
Converged!
Now running full trajectory...
Completed!
==============================
2200, 2200, 1
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1000 ...
Using closest available scale or default: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = -2471.043010
Converged!
Now running full trajectory...
Completed!
==============================
2600, 2600, 1
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1000 ...
Using closest available scale or default: 1.0437500000000004
==============================
Iteration 1
Current scale = 1.0437500000000004
Pressure = -621.220434
Converged!
Now running full trajectory...
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 2365.3999030486266
STD_LMP = 92.81896445789407
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.69158384
PBE_energy_eV_per_atom = -8.74475084
N_solid_PBE = 7
SEM_lammps_solid_PBE = 1.63771040e-02 eV/atom
SEM_PBE_solid = 1.67381032e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.54316525
PBE_energy_eV_per_atom = -8.59391875
N_liquid_PBE = 5
SEM_lammps_liquid_PBE = 2.19915695e-02 eV/atom
SEM_PBE_liquid = 2.23518131e-02 eV/atom
DH_LMP_raw_PBE = 0.14841859 eV/atom
DH_LMP_PBE = 0.05573687 eV/atom
DH_PBE = 0.05815037 eV/atom
STD_DH_LMP_PBE = 2.74196766e-02 eV/atom
STD_DH_PBE = 2.79243200e-02 eV/atom
COV_DH_PBE_LMP = 7.65524075e-04 (eV/atom)^2
Cp_solid_PBE = 3.00357422e-04 eV/atom/K
Cp_liquid_PBE = 6.35763542e-04 eV/atom/K
Cp_avg_PBE = 4.50536133e-04 eV/atom/K
DeltaT_PBE = 205.71 K
DH_raw_PBE = 0.15083209 eV/atom
MT_PBE = 2467.82557086 K
STD_PBE = 103.86181918 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 2365.3999030486266
STD_LMP = 92.81896445789407
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -8.69158384
R2SCAN_energy_eV_per_atom = -15.15706451
N_solid_R2SCAN = 7
SEM_lammps_solid_R2SCAN = 1.63771040e-02 eV/atom
SEM_R2SCAN_solid = 1.71785054e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -8.54316525
R2SCAN_energy_eV_per_atom = -14.98898279
N_liquid_R2SCAN = 5
SEM_lammps_liquid_R2SCAN = 2.19915695e-02 eV/atom
SEM_R2SCAN_liquid = 2.55173320e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.14841859 eV/atom
DH_LMP_R2SCAN = 0.05573687 eV/atom
DH_R2SCAN = 0.07539999 eV/atom
STD_DH_LMP_R2SCAN = 2.74196766e-02 eV/atom
STD_DH_R2SCAN = 3.07609375e-02 eV/atom
COV_DH_R2SCAN_LMP = 8.36963653e-04 (eV/atom)^2
Cp_solid_R2SCAN = 3.00357422e-04 eV/atom/K
Cp_liquid_R2SCAN = 6.35763542e-04 eV/atom/K
Cp_avg_R2SCAN = 4.50536133e-04 eV/atom/K
DeltaT_R2SCAN = 205.71 K
DH_raw_R2SCAN = 0.16808171 eV/atom
MT_R2SCAN = 3199.87718082 K
STD_R2SCAN = 345.84471109 K
=== DFT corrections end ===
Completed!
==============================
1750, 1750, 1
Adaptive temp step = 100
1750
Wrote /data/qhong7/qhong7/sluschi_auto/a3b4fcdd-f3b3-4acb-b509-ea7afdeb5809/Y16O24/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a3b4fcdd-f3b3-4acb-b509-ea7afdeb5809/Y16O24/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
2000 | 3 | 1 | 4
2200 | 1 | 0 | 1
2400 | 2 | 2 | 4
2600 | 0 | 1 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2324.99 K
Uncertainty = 10108.98 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2324.9887749999998 10106.484611423468
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 3 1 4
2200 1 0 1
2400 2 2 4
2600 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 1 MD duplicate(s) at 1875.0000000000000 K
1875, 1875, 1
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1000 ...
Using closest available scale or default: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = -16884.885890
Step reduced to 0.005
New scale = 1.0275000000000005
==============================
Iteration 2
Current scale = 1.0275000000000005
Pressure = 8840.253632
Step reduced to 0.0025
New scale = 1.0300000000000005
==============================
Iteration 3
Current scale = 1.0300000000000005
Pressure = 2604.050130
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1100 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 572.934430
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 4955.321158
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 7527.431750
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = -6465.424870
Step reduced to 0.005
New scale = 1.0375000000000005
==============================
Iteration 3
Current scale = 1.0375000000000005
Pressure = -1492.703154
Converged!
Now running full trajectory...
Completed!
==============================
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.0437500000000004
==============================
Iteration 1
Current scale = 1.0437500000000004
Pressure = -3379.919680
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1200 ...
Using scale from current temperature folder: 1.0437500000000004
==============================
Iteration 1
Current scale = 1.0437500000000004
Pressure = 221.066979
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.0437500000000004
==============================
Iteration 1
Current scale = 1.0437500000000004
Pressure = 6130.814278
New scale = 1.0537500000000004
==============================
Iteration 2
Current scale = 1.0537500000000004
Pressure = -4976.852350
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 1
Adaptive temp step = 100
1875
Wrote /data/qhong7/qhong7/sluschi_auto/a3b4fcdd-f3b3-4acb-b509-ea7afdeb5809/Y16O24/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a3b4fcdd-f3b3-4acb-b509-ea7afdeb5809/Y16O24/Dir_lammps/summary.out
Collected 22 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 1 | 0 | 1
2000 | 3 | 1 | 4
2200 | 4 | 0 | 4
2400 | 2 | 2 | 4
2600 | 1 | 3 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2402.88 K
Uncertainty = 9429.49 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2402.8751361380000 9437.4561831909978
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 1 0 1
2000 3 1 4
2200 4 0 4
2400 2 2 4
2600 1 3 4
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 3666.096830
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = -2541.760670
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = -4614.033248
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
2600, 2600, 4
Adaptive temp step = 100
2600
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = 4880.608410
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = -1138.437316
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = -3836.456665
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
Wrote /data/qhong7/qhong7/sluschi_auto/a3b4fcdd-f3b3-4acb-b509-ea7afdeb5809/Y16O24/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a3b4fcdd-f3b3-4acb-b509-ea7afdeb5809/Y16O24/Dir_lammps/summary.out
Collected 28 folders
Wrote phase_pred.csv
Label counts:
solid = 18
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 4 | 0 | 4
2000 | 3 | 1 | 4
2200 | 4 | 0 | 4
2400 | 2 | 2 | 4
2600 | 1 | 3 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2427.05 K
Uncertainty = 154.00 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2427.0997586677977 154.56412365712745
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 3 1 4
2200 4 0 4
2400 2 2 4
2600 1 3 4
2 current fit
1 2427.0997586677977 154.56412365712745
possibilities:
current fit
1 2426.7014786380596 154.27041502930570
possibilities:
500.00000000000000 2 0 2
1 2427.4593604804786 154.09625807835349
1000.0000000000000 2 0 2
1 2427.2045515593218 154.12336118028105
1000.0000000000000 2 0 2
1 2426.4992581793781 153.30640782699410
1500.0000000000000 2 0 2
1 2425.7393293215559 149.72014618336982
1500.0000000000000 2 0 2
1 2424.6089869211291 149.89600267927102
1750.0000000000000 2 0 2
1 2423.8822794514685 145.22652184408582
1750.0000000000000 2 0 2
1 2424.2073959363561 145.64746318932887
1875.0000000000000 8 0 8
1 2424.1021180743801 127.21052812753587
1875.0000000000000 7 1 8
1 2485.0734369126899 345.57218251686669
2000.0000000000000 6 2 8
1 2433.9413733811070 208.92807779090359
2000.0000000000000 7 1 8
1 2429.7274333680616 122.96832090661404
2200.0000000000000 8 0 8
1 2461.2877561697478 131.54715119467440
2200.0000000000000 5 3 8
1 2348.0161272686914 163.29546418396467
2400.0000000000000 4 4 8
1 2421.9431006480054 134.64772528922262
2400.0000000000000 5 3 8
1 2490.3392702844490 181.17329841583461
2600.0000000000000 2 6 8
1 2403.4292705478383 112.83434408405748
2600.0000000000000 2 6 8
1 2403.9511160611232 112.97859286514122
2800.0000000000000 0 8 8
1 2373.9125503019618 95.349498752631874
750.00000000000000 4 0 4
1 2426.4573750012410 153.46679256063558
1250.0000000000000 4 0 4
1 2423.5578414942561 146.33995319219159
1625.0000000000000 4 0 4
1 2421.5278830105894 136.18189976828256
1812.5000000000000 4 0 4
1 2421.9171643565182 129.43621102472994
1937.5000000000000 3 1 4
1 2451.2389829184235 258.05884897502830
2100.0000000000000 3 1 4
1 2424.0335603656536 168.45176708261531
2300.0000000000000 3 1 4
1 2453.1526895629545 154.57306923606282
2500.0000000000000 1 3 4
1 2384.9372426787440 107.37626390993410
2700.0000000000000 0 4 4
1 2365.6875779910288 92.355530799909332
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2700.0000000000000 K
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
2600, 2600, 4
Adaptive temp step = 100
2600
2800, 2800, 4
Adaptive temp step = 100
2800
2700, 2700, 4
Adaptive temp step = 100
2700
Start running job (temp, id) 2700 1000 ...
Using closest available scale or default: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = 5160.313150
New scale = 1.0575000000000003
==============================
Iteration 2
Current scale = 1.0575000000000003
Pressure = -14282.803580
Step reduced to 0.005
New scale = 1.0525000000000004
==============================
Iteration 3
Current scale = 1.0525000000000004
Pressure = -10999.976360
New scale = 1.0475000000000005
==============================
Iteration 4
Current scale = 1.0475000000000005
Pressure = -7709.141992
New scale = 1.0425000000000006
==============================
Iteration 5
Current scale = 1.0425000000000006
Pressure = 6645.327300
Step reduced to 0.0025
New scale = 1.0450000000000006
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2700 1100 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = 4450.309120
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2700 1200 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = -858.477310
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2700 1300 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = 3875.903500
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/a3b4fcdd-f3b3-4acb-b509-ea7afdeb5809/Y16O24/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a3b4fcdd-f3b3-4acb-b509-ea7afdeb5809/Y16O24/Dir_lammps/summary.out
Collected 32 folders
Wrote phase_pred.csv
Label counts:
solid = 18
liquid = 14
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 4 | 0 | 4
2000 | 3 | 1 | 4
2200 | 4 | 0 | 4
2400 | 2 | 2 | 4
2600 | 1 | 3 | 4
2700 | 0 | 4 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2365.59 K
Uncertainty = 93.02 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2365.6108835503028 92.530680493666452
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 3 1 4
2200 4 0 4
2400 2 2 4
2600 1 3 4
2700 0 4 4
2800 0 4 4
current fit
1 2365.6108835503028 92.530680493666452
possibilities:
current fit
1 2365.2233297243192 92.912148380012738
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 -8.974706 0.128293 998.762374 15.793471 -278.086161 -0.00000062 down 4.410e-09 Ia-3 (206)
1500/1 -8.900737 0.190583 1483.688420 15.964592 5977.607796 -0.00000094 down 4.220e-09 P1 (1)
1750/1 -8.801580 0.225544 1755.855060 16.396054 4850.913620 -0.00000373 down 1.460e-07 P1 (1)
1875/1 -8.812401 0.238688 1858.184570 16.367882 1248.368056 -0.00001248 down 2.700e-07 P1 (1)
1875/2 -8.803146 0.244760 1905.458470 16.266599 11845.984320 -0.00000691 down 2.420e-07 P1 (1)
1875/3 -8.773714 0.239835 1867.116040 16.537362 3730.610737 -0.00000615 down 1.080e-07 P1 (1)
1875/4 -8.846433 0.243853 1898.392895 16.093798 10935.691290 -0.00001029 down 1.390e-08 P1 (1)
2000/1 -8.785664 0.260960 2031.574645 16.585988 -6236.287633 -0.00001221 down 6.440e-08 P1 (1)
2000/2 -8.684701 0.256073 1993.522900 16.989456 -5978.969335 -0.00000517 down 3.450e-06 P1 (1)
2000/3 -8.782411 0.259371 2019.204595 16.953548 -26656.782300 -0.00002903 down 3.620e-08 P1 (1)
2000/4 -8.739189 0.260240 2025.967300 16.819170 -10638.902875 -0.00001241 down 9.410e-07 P1 (1)
2200/1 -8.673307 0.284472 2214.612210 17.156202 -10110.000573 -0.00001376 down 6.930e-07 P1 (1)
2200/2 -8.771935 0.282950 2202.760685 16.622685 -7866.777119 -0.00001571 down 7.880e-09 P1 (1)
2200/3 -8.667449 0.282619 2200.186030 16.918333 1252.742076 0.00000270 up 1.580e-07 P1 (1)
2200/4 -8.732197 0.277092 2157.155860 16.782034 -7437.606448 -0.00001604 down 1.670e-07 P1 (1)
2400/1 -8.658882 0.310998 2421.116705 17.013543 79.961310 -0.00000881 down 3.220e-06 P1 (1)
2400/2 -8.689737 0.316003 2460.077735 16.843109 54.549145 -0.00001517 down 3.670e-07 P1 (1)
2400/3 -8.679421 0.307252 2391.956750 16.903678 -2363.360301 -0.00001371 down 5.440e-08 P1 (1)
2400/4 -8.528662 0.310202 2414.923260 17.644737 1317.443926 -0.00000033 down 5.280e-06 P1 (1)
2600/1 -8.457130 0.335226 2609.730595 17.946715 -481.489606 -0.00000198 down 2.640e-05 P1 (1)
2600/2 -8.487913 0.339047 2639.482310 17.921916 -4609.655775 -0.00000515 down 1.040e-05 P1 (1)
2600/3 -8.482338 0.334869 2606.949060 17.846764 -7586.032035 -0.00000318 down 1.070e-05 P1 (1)
2600/4 -8.588689 0.342144 2663.586120 17.302633 -4268.276057 -0.00001133 down 3.700e-07 P1 (1)
2700/1 -8.420037 0.343117 2671.165830 18.095100 -6735.447079 0.00000756 up 2.630e-05 P1 (1)
2700/2 -8.419655 0.349012 2717.057820 18.082000 -3172.887489 0.00000317 up 3.230e-05 P1 (1)
2700/3 -8.415429 0.345527 2689.922190 18.063811 -4171.581500 0.00000536 up 2.160e-05 P1 (1)
2700/4 -8.562064 0.355220 2765.387180 17.497835 -3116.802631 -0.00000400 down 5.160e-06 P1 (1)
2800/1 -8.395598 0.362913 2825.272600 18.153162 -150.755470 0.00000789 up 3.570e-05 P1 (1)
2800/2 -8.408918 0.359296 2797.117975 18.069453 -952.478320 0.00000021 up 3.290e-05 P1 (1)
2800/3 -8.394999 0.355112 2764.541300 18.197401 1960.772927 0.00000255 up 5.050e-05 P1 (1)
2800/4 -8.396972 0.358791 2793.182900 18.180209 -670.661837 0.00000450 up 1.950e-05 P1 (1)
500/1 -9.044955 0.063990 498.162741 15.539826 485.648895 -0.00000017 down 1.550e-08 Ia-3 (206)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/a3b4fcdd-f3b3-4acb-b509-ea7afdeb5809/Y16O24/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a3b4fcdd-f3b3-4acb-b509-ea7afdeb5809/Y16O24/Dir_lammps/summary.out
Collected 32 folders
Wrote phase_pred.csv
Label counts:
solid = 18
liquid = 14
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 4 | 0 | 4
2000 | 3 | 1 | 4
2200 | 4 | 0 | 4
2400 | 2 | 2 | 4
2600 | 1 | 3 | 4
2700 | 0 | 4 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2365.40 K
Uncertainty = 92.82 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/a3b4fcdd-f3b3-4acb-b509-ea7afdeb5809/Y16O24/Dir_lammps/cost_table.out
Collected 90 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 32
Total log files (incl. subruns) = 90
Total wall time = 3:18:07
Total seconds = 11887
Total GPU hours = 3.30
====================================
Y16 O24 1.0 8.6612517699999998 0.0000000100000000 -3.0622154600000000 -4.3306253699999999 7.5008650100000001 -3.0622154600000000 -0.0000000000000000 -0.0000000000000000 9.1866453700000008 Y O 16 24 direct 0.2500000000000000 0.7174564400000000 0.4674564400000000 Y 0.0325435600000000 0.7500000000000000 0.7825435600000000 Y 0.7825435600000000 0.0325435600000000 0.7500000000000000 Y 0.4674564400000000 0.2500000000000000 0.7174564400000000 Y 0.7174564400000000 0.4674564400000000 0.2500000000000000 Y 0.7500000000000000 0.7825435600000000 0.0325435600000000 Y 0.7500000000000000 0.2825435600000000 0.5325435600000000 Y 0.9674564400000000 0.2500000000000000 0.2174564400000000 Y 0.2174564400000000 0.9674564400000000 0.2500000000000000 Y 0.5325435600000000 0.7500000000000000 0.2825435600000000 Y 0.2825435600000000 0.5325435600000000 0.7500000000000000 Y 0.2500000000000000 0.2174564400000000 0.9674564400000000 Y -0.0000000000000000 0.5000000000000000 -0.0000000000000000 Y 0.5000000000000000 -0.0000000000000000 -0.0000000000000000 Y -0.0000000000000000 -0.0000000000000000 0.5000000000000000 Y 0.5000000000000000 0.5000000000000000 0.5000000000000000 Y 0.0316618200000000 0.4891502000000000 0.7609320899999999 O 0.2282201100000000 0.2707297300000000 0.7390679100000001 O 0.2717798900000000 0.0108498000000000 0.0425106200000000 O 0.2292702700000000 0.4574893800000000 0.4683381800000000 O 0.4574893800000000 0.4683381800000000 0.2292702700000000 O 0.7609320899999999 0.0316618200000000 0.4891502000000000 O 0.2707297300000000 0.7390679100000001 0.2282201100000000 O 0.0425106200000000 0.2717798900000000 0.0108498000000000 O 0.4891502000000000 0.7609320899999999 0.0316618200000000 O 0.7390679100000001 0.2282201100000000 0.2707297300000000 O 0.0108498000000000 0.0425106200000000 0.2717798900000000 O 0.4683381800000000 0.2292702700000000 0.4574893800000000 O 0.9683381800000000 0.5108498000000000 0.2390679100000000 O 0.7717798900000000 0.7292692700000000 0.2609320900000000 O 0.7282201100000000 0.9891502000000000 0.9574893799999999 O 0.7707307300000000 0.5425106200000001 0.5316618200000000 O 0.5316618200000000 0.7707307300000000 0.5425106200000001 O 0.9891502000000000 0.9574893799999999 0.7282201100000000 O 0.2609320900000000 0.7717798900000000 0.7292692700000000 O 0.5108498000000000 0.2390679100000000 0.9683381800000000 O 0.9574893799999999 0.7282201100000000 0.9891502000000000 O 0.7292692700000000 0.2609320900000000 0.7717798900000000 O 0.2390679100000000 0.9683381800000000 0.5108498000000000 O 0.5425106200000001 0.5316618200000000 0.7707307300000000 O
No output files have been received yet.