=======================================================================================================
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:
-2.1387339999999995 -6.5248230000000005 8.8321559999999995
-4.3664310000000004 8.8681479999999997 4.5258560000000001
-10.838013000000000 -2.2099760000000002 -4.4678780000000007
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.187 10.872 11.929 86.683 90.799 94.032
In UNIT-cell, number of atoms: 4 4 total: 8
Inverse Matrix is:
-2.0500890108437208E-002 -3.3686896177305012E-002 -7.4650449444234435E-002
-4.7452777072599941E-002 7.2867057670258639E-002 -1.9992604896360171E-002
7.3202180536400055E-002 4.5673711336208032E-002 -3.2846528367405273E-002
In SUPER-cell, number of atoms: 68 68 total: 136
POSCAR_STRCT atoms = 136
Accepted radius = 11 with 136 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/75830fa3-8792-498d-aba4-63f2ab231779/Fe4O4/Dir_lammps
['Fe', 'O']
elements: ['Fe', 'O']
counts: [68, 68]
solid atom IDs: 1:136
liquid atom IDs: 137:272
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 = 26889.592400
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -5764.161810
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 9875.289050
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 4
Current scale = 1.0075
Pressure = 1768.319697
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 21702.997000
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = -4837.901728
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0175
==============================
Iteration 1
Current scale = 1.0175
Pressure = 51912.117900
New scale = 1.0275
==============================
Iteration 2
Current scale = 1.0275
Pressure = 37010.715300
New scale = 1.0375
==============================
Iteration 3
Current scale = 1.0375
Pressure = 25283.520300
New scale = 1.0475
==============================
Iteration 4
Current scale = 1.0475
Pressure = 10523.930680
New scale = 1.0575
==============================
Iteration 5
Current scale = 1.0575
Pressure = -7462.939672
Step reduced to 0.005
New scale = 1.0525000000000002
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0525000000000002
==============================
Iteration 1
Current scale = 1.0525000000000002
Pressure = 27150.313200
New scale = 1.0625000000000002
==============================
Iteration 2
Current scale = 1.0625000000000002
Pressure = 9389.812669
New scale = 1.0725000000000002
==============================
Iteration 3
Current scale = 1.0725000000000002
Pressure = 3903.620816
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/75830fa3-8792-498d-aba4-63f2ab231779/Fe4O4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/75830fa3-8792-498d-aba4-63f2ab231779/Fe4O4/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 = 7262.90 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7244.9564155655326
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: 1.0725000000000002
==============================
Iteration 1
Current scale = 1.0725000000000002
Pressure = -6389.237420
Step reduced to 0.005
New scale = 1.0675000000000003
==============================
Iteration 2
Current scale = 1.0675000000000003
Pressure = 704.928960
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/75830fa3-8792-498d-aba4-63f2ab231779/Fe4O4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/75830fa3-8792-498d-aba4-63f2ab231779/Fe4O4/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 = 7271.99 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1539.1992590000000 7264.0066641473377
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: 1.0525000000000002
==============================
Iteration 1
Current scale = 1.0525000000000002
Pressure = 14467.721200
New scale = 1.0625000000000002
==============================
Iteration 2
Current scale = 1.0625000000000002
Pressure = -5030.585030
Step reduced to 0.005
New scale = 1.0575000000000003
==============================
Iteration 3
Current scale = 1.0575000000000003
Pressure = -3323.427650
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/75830fa3-8792-498d-aba4-63f2ab231779/Fe4O4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/75830fa3-8792-498d-aba4-63f2ab231779/Fe4O4/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 1 | 0 | 1
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1655.45 K
Uncertainty = 7008.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1655.4482070000001 7012.7278526748523
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 1 0 1
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
1625, 1625, 4
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1100 ...
Using scale from current temperature folder: 1.0575000000000003
==============================
Iteration 1
Current scale = 1.0575000000000003
Pressure = 4034.960050
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1200 ...
Using scale from current temperature folder: 1.0575000000000003
==============================
Iteration 1
Current scale = 1.0575000000000003
Pressure = 6146.404693
New scale = 1.0675000000000003
==============================
Iteration 2
Current scale = 1.0675000000000003
Pressure = -321.006200
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1300 ...
Using scale from current temperature folder: 1.0675000000000003
==============================
Iteration 1
Current scale = 1.0675000000000003
Pressure = -5171.190832
Step reduced to 0.005
New scale = 1.0625000000000004
==============================
Iteration 2
Current scale = 1.0625000000000004
Pressure = -3627.236396
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0675000000000003
==============================
Iteration 1
Current scale = 1.0675000000000003
Pressure = 323.794910
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0675000000000003
==============================
Iteration 1
Current scale = 1.0675000000000003
Pressure = -4181.101051
Converged!
Now running full trajectory...
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 0
MT_LMP = 1605.0870099907077
STD_LMP = 89.07000879801804
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 = 1605.0870099907077
STD_LMP = 89.07000879801804
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 ===
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0675000000000003
==============================
Iteration 1
Current scale = 1.0675000000000003
Pressure = -1758.958880
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/75830fa3-8792-498d-aba4-63f2ab231779/Fe4O4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/75830fa3-8792-498d-aba4-63f2ab231779/Fe4O4/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
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 3 | 1 | 4
1750 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1641.41 K
Uncertainty = 114.69 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1640.9680597336283 115.18693109636899
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 3 1 4
1750 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
1500, 1500, 4
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.0525000000000002
==============================
Iteration 1
Current scale = 1.0525000000000002
Pressure = 5700.361857
New scale = 1.0625000000000002
==============================
Iteration 2
Current scale = 1.0625000000000002
Pressure = 719.094680
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.0625000000000002
==============================
Iteration 1
Current scale = 1.0625000000000002
Pressure = -5474.680780
Step reduced to 0.005
New scale = 1.0575000000000003
==============================
Iteration 2
Current scale = 1.0575000000000003
Pressure = -4606.946543
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 1.0575000000000003
==============================
Iteration 1
Current scale = 1.0575000000000003
Pressure = -4706.623320
Converged!
Now running full trajectory...
Completed!
==============================
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
Wrote /data/qhong7/qhong7/sluschi_auto/75830fa3-8792-498d-aba4-63f2ab231779/Fe4O4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/75830fa3-8792-498d-aba4-63f2ab231779/Fe4O4/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 7
Wrote jobs_results.out
-----------------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 3 | 1 | 4
1625 | 3 | 1 | 4
1750 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1617.78 K
Uncertainty = 6837.92 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1617.7836255000000 6838.9030602685625
500 1 0 1
1000 1 0 1
1500 3 1 4
1625 3 1 4
1750 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 1 MD duplicate(s) at 1250.0000000000000 K
1250, 1250, 1
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.0175
==============================
Iteration 1
Current scale =Pressure = 48324.523900
New scale = 1.0275
==============================
Iteration 2
Current scale = 1.0275
Pressure = 31967.447890
New scale = 1.0375
==============================
Iteration 3
Current scale = 1.0375
Pressure = -2738.666290
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1250, 1250, 1
Adaptive temp step = 100
1250
Wrote /data/qhong7/qhong7/sluschi_auto/75830fa3-8792-498d-aba4-63f2ab231779/Fe4O4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/75830fa3-8792-498d-aba4-63f2ab231779/Fe4O4/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 9
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 | 3 | 1 | 4
1750 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1610.28 K
Uncertainty = 6853.98 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1610.2806863764999 6871.0591132415775
500 1 0 1
1000 1 0 1
1250 1 0 1
1500 3 1 4
1625 3 1 4
1750 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 1 MD duplicate(s) at 1375.0000000000000 K
1375, 1375, 1
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1000 ...
Using closest available scale or default: 1.0575000000000003
==============================
Iteration 1
Current scale = 1.0575000000000003
Pressure = -12296.526349
Step reduced to 0.005
New scale = 1.0525000000000004
==============================
Iteration 2
Current scale = 1.0525000000000004
Pressure = -7066.669983
New scale = 1.0475000000000005
==============================
Iteration 3
Current scale = 1.0475000000000005
Pressure = 4757.161470
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 161625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1375, 1375, 1
Adaptive temp step = 100
1375
Wrote /data/qhong7/qhong7/sluschi_auto/75830fa3-8792-498d-aba4-63f2ab231779/Fe4O4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/75830fa3-8792-498d-aba4-63f2ab231779/Fe4O4/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 10
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 | 3 | 1 | 4
1750 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1611.67 K
Uncertainty = 6146.59 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1611.6728203690000 6154.0219853356375
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 1 0 1
1500 3 1 4
1625 3 1 4
1750 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
1375, 1375, 4
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1100 ...
Using scale from current temperature folder: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.047500000000000Pressure = 339.282250
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1200 ...
Using scale from current temperature folder: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = 3547.824570
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1300 ...
Using scale from current temperature folder: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = 2683.357088
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
Wrote /data/qhong7/qhong7/sluschi_auto/75830fa3-8792-498d-aba4-63f2ab231779/Fe4O4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/75830fa3-8792-498d-aba4-63f2ab231779/Fe4O4/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 3 | 1 | 4
1500 | 3 | 1 | 4
1625 | 3 | 1 | 4
1750 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1597.92 K
Uncertainty = 6773.52 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting ing temperature and std error: 1597.9165935000001 6787.7632785202895
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 3 1 4
1500 3 1 4
1625 3 1 4
1750 0 4 4
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 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 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: 1.0375
==============================
Iteration 1
Current scale = 1.0375
Pressure = -1142.931170
Converged!
Now running full trajectoryCompleted!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.0375
==============================
Iteration 1
Current scale = 1.0375
Pressure = -2195.814314
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.0375
==============================
Iteration 1
Current scale = 1.0375
Pressure = 1022.444465
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
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
Wrote /data/qhong7/qhong7/sluschi_auto/75830fa3-8792-498d-aba4-63f2ab231779/Fe4O4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/75830fa3-8792-498d-aba4-63f2ab231779/Fe4O4/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 4 | 0 | 4
1375 | 3 | 1 | 4
1500 | 3 | 1 | 4
1625 | 3 | 1 | 4
1750 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1592.70 K
Uncertainty = 5024.43 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1592.6987426199039 5027.4365834005139
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 3 1 4
1500 3 1 4
1625 3 1 4
1750 0 4 4
2000 0 1 1
current fit
1 1592.6987426199039 5027.4365834005139
possibilities:
current fit
1 1592.6987426199039 5025.3851495806539
possibilities:
500.00000000000000 2 0 2
1 1592.6987426199039 4832.6071038222726
1000.0000000000000 2 0 2
1 1591.9843421872001 4490.5918440494361
1000.0000000000000 2 0 2
1 1591.9843421872001 4494.1826379657850
1250.0000000000000 8 0 8
1 1694.8937289859161 253.19389100898988
1250.0000000000000 7 1 8
1 1576.3682745200001 6446.9561641262753
1375.0000000000000 6 2 8
1 1579.40450 5166.0266365809857
1375.0000000000000 7 1 8
1 1722.7888182114616 300.56514383177949
1500.0000000000000 6 2 8
1 1598.0820043643300 4860.2548971150081
1500.0000000000000 6 2 8
1 1598.0820043643300 4891.2819592473797
1625.0000000000000 6 2 8
1 1635.1963429394082 5275.1004268212382
1625.0000000000000 3 5 8
1 1558.2650075301490 80.063161681458638
1750.0000000000000 0 8 8
1 1575.9222648107059 70.380476666712468
1750.0000000000000 3 5 8
1 1682.8510710000000 6354.2018630799312
2000.0000000000000 0 2 2
1 1686.5344774699956 264.48069708239962
750.00000000000000 4 0 4
1 1594.7352400092250 993.46270183980641
1125.0000000000000 4 0 4
1 1708.4348750127456 297.13074733403380
1312.5000000000000 3 1 4
1 1575.6872506537998 5411.0155393975065
1437.5000000000000 3 1 4
1 1586.2086820548200 4956.1785988515767
1562.5000000000000 3 1 4
1 1612.1576323251202 5051.1372108810901
1687.5000000000000 1 3 4
1 1632.1102146896753 154.97386044145449
1875.0000000000000 0 4 4
1 1589.0015839359828 73.691179066181320
=== 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 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 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
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
2000, 2000, 2
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0725000000000002
==============================
Iteration 1
Current scale = 1.0725000000000002
Pressure = 7901.168050
New scale = 1.0825000000000002
==============================
Iteration 2
Current scale = 1.0825000000000002
Pressure = -656.910640
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/75830fa3-8792-498d-aba4-63f2ab231779/Fe4O4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/75830fa3-8792-498d-aba4-63f2ab231779/Fe4O4/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 4 | 0 | 4
1375 | 3 | 1 | 4
1500 | 3 | 1 | 4
1625 | 3 | 1 | 4
1750 | 0 | 4 | 4
2000 | 0 | 2 | 2
-------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1685.99 K
Uncertainty = 265.36 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1686.3921465485082 265.81259002301317
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 3 1 4
1500 3 1 4
1625 3 1 4
1750 0 4 4
2000 0 2 2
current fit
1 1686.3921465485082 265.81259002301317
possibilities:
current fit
1 1686.7232825224894 266.28971256912541
possibilities:
500.00000000000000 2 0 2
1 1680.1470879746471 250.76818257984817
1000.0000000000000 2 0 2
1 1661.0733613529942 199.95580713002650
1000.0000000000000 2 0 2
1 1662.8553713251870 202.39251472189039
1250.0000000000000 8 0 8
1 1633.5114000093740 117.04504390802818
1250.0000000000000 7 1 8
1 1570.6084006604322 5072.9876792572186
1375.0000000000000 6 2 8
1 1774.4004789956507 494.56570759334573
1375.0000000000000 7 1 8
1 1643.3051709741089 117.39504008515202
1500.0000000000000 6 2 8
1 1695.2967131571656 258.45359676713747
1500.0000000000000 6 2 8
1 1695.4547159824490 256.79609976253050
1625.0000000000000 6 2 8
1 1627.8766767683626 4239.2144406121697
1625.0000000000000 3 5 8
1 1551.9661732983286 68.978535354099151
1750.0000000000000 0 8 8
1 1572.2163254846764 65.132988010087004
1750.0000000000000 3 5 8
1 1654.9302854580001 6246.6833881995262
2000.0000000000000 0 4 4
1 1605.5782246531826 88.784479093775829
750.00000000000000 4 0 4
1 1653.6917109798142 178.93689343145468
1125.0000000000000 4 0 4
1 1633.9654052365488 125.89427283025481
1312.5000000000000 3 1 4
1 1565.4334900057797 4364.1241884708479
1437.5000000000000 3 1 4
1 1693.8200934419503 280.17318667950849
1562.5000000000000 3 1 4
1 1760.5615906707069 384.48827834192991
1687.5000000000000 1 3 4
1 1603.4583437127892 93.761436452037060
1875.0000000000000 0 4 4
1 1584.6452372077381 68.314304920941211
=== 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 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 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
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0825000000000002
==============================
Iteration 1
Current scale = 1.0825000000000002
Pressure = -712.393340
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0825000000000002
==============================
Iteration 1
Current scale = 1.0825000000000002
Pressure = 4130.136830
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/75830fa3-8792-498d-aba4-63f2ab231779/Fe4O4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/75830fa3-8792-498d-aba4-63f2ab231779/Fe4O4/Dir_lammps/summary.out
Collected 26 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 4 | 0 | 4
1375 | 3 | 1 | 4
1500 | 3 | 1 | 4
1625 | 3 | 1 | 4
1750 | 0 | 4 | 4
2000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1605.23 K
Uncertainty = 88.33 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1605.0870099907077 89.070008798018037
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 3 1 4
1500 3 1 4
1625 3 1 4
1750 0 4 4
2000 0 4 4
current fit
1 1605.0870099907077 89.070008798018037
possibilities:
current fit
1 1605.2407178406609 89.129345018148257
possibilities:
500.00000000000000 2 0 2
1 1605.6001328330642 88.677484464188737
1000.0000000000000 2 0 2
1 1605.0597822014713 87.367209855000851
1000.0000000000000 2 0 2
1 1605.2143251758737 87.110103361728846
1250.0000000000000 8 0 8
1 1606.9007400161274 76.755974314057525
1250.0000000000000 7 1 8
1 1612.4785573870504 151.16816037524282
1375.0000000000000 6 2 8
1 1600.5068048515138 98.642210191614623
1375.0000000000000 7 1 8
1 1615.1581705681238 73.835629243246217
1500.0000000000000 6 2 8
1 1614.1724620039895 83.729370563492694
1500.0000000000000 6 2 8
1 1614.0597659138039 83.307171906784035
1625.0000000000000 6 2 8
1 1652.3609957348733 102.72548224718111
1625.0000000000000 3 5 8
1 1546.7386183558258 60.970123084840438
1750.0000000000000 0 8 8
1 1568.7592888255003 60.114706682722819
1750.0000000000000 3 5 8
1 1754.0504021692047 284.82486925584146
2000.0000000000000 0 8 8
1 1585.7233253123709 65.972932643767791
750.00000000000000 4 0 4
1 1604.8906197173098 87.324791994943041
1125.0000000000000 4 0 4
1 1604.8448953642931 80.898034483862645
1312.5000000000000 3 1 4
1 1602.2862059672159 117.25718901403874
1437.5000000000000 3 1 4
1 1604.5540268148247 88.240319166841644
1562.5000000000000 3 1 4
1 1630.6124848025333 87.007514963594360
1687.5000000000000 1 3 4
1 1588.8265381759372 69.681688121871474
1875.0000000000000 0 4 4
1 1579.1744742727521 63.158032505317237
=== 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 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 8 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
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 8
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1400 ...
Using scale from current temperature folder: 1.0675000000000003
==============================
Iteration 1
Current scale = 1.0675000000000003
Pressure = 4414.900860
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1500 ...
Using scale from current temperature folder: 1.0675000000000003
==============================
Iteration 1
Current scale = 1.0675000000000003
Pressure = -1801.534380
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1600 ...
Using scale from current temperature folder: 1.0675000000000003
==============================
Iteration 1
Current scale = 1.0675000000000003
Pressure = -4679.248620
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1700 ...
Using scale from current temperature folder: 1.0675000000000003
==============================
Iteration 1
Current scale = 1.0675000000000003
Pressure = 76.844930
Converged!
Now running full trajectory...
Completed!
==============================
Job lease expired while running. Marked failed and abandoned.
Fe4 O4 1.0 2.1766480000000001 -2.2104390000000000 -0.0197360000000000 2.1576909999999998 2.1571920000000002 -4.4259459999999997 2.1635130000000000 2.2368310000000000 4.4666480000000002 Fe O 4 4 direct 0.5000000000000000 0.0000000000000000 0.5000000000000000 Fe 0.0000000000000000 0.5000000000000000 0.5000000000000000 Fe 0.0000000000000000 0.0000000000000000 0.0000000000000000 Fe 0.5000010000000000 0.5000000000000000 0.0000000000000000 Fe 0.9682910000000000 0.2516760000000000 0.7420660000000000 O 0.4683130000000000 0.2516730000000000 0.2420680000000000 O 0.0317090000000000 0.7483240000000000 0.2579340000000000 O 0.5316860000000000 0.7483270000000000 0.7579320000000001 O
No output files have been received yet.