=======================================================================================================
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:
4.3000000000000001E-007 1.2320000000000001E-004 11.388634710000000
-11.153157680000000 -4.0000000000000001E-008 -4.4000000000000002E-007
-9.9999999999999995E-008 -10.881719120000000 -1.1875999999999999E-004
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.389 11.153 10.882 90.000 90.001 90.000
In UNIT-cell, number of atoms: 12 8 total: 20
Inverse Matrix is:
-3.4640387399098056E-009 -8.9660706742559174E-002 3.2954365579412325E-010
-9.5829895398457893E-007 8.2392024059432877E-010 -9.1897244276422985E-002
8.7806837745001656E-002 3.3853050320837624E-009 9.9412623049296217E-007
In SUPER-cell, number of atoms: 96 64 total: 160
POSCAR_STRCT atoms = 160
Accepted radius = 11 with 160 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/f630a62a-e0bb-415e-a293-0da6487afda0/Cr12C8/Dir_lammps
['Cr', 'C']
elements: ['Cr', 'C']
counts: [96, 64]
solid atom IDs: 1:160
liquid atom IDs: 161:320
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 = -2459.186815
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 38328.590200
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -42110.959200
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -1063.646245
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 123655.645200
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = 50461.328100
New scale = 1.0250000000000001
==============================
Iteration 3
Current scale = 1.0250000000000001
Pressure = 7860.258316
New scale = 1.0350000000000001
==============================
Iteration 4
Current scale = 1.0350000000000001
Pressure = -49007.212000
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 5
Current scale = 1.0300000000000002
Pressure = -25698.779450
New scale = 1.0250000000000004
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 40856.920800
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = -5901.491162
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 3
Current scale = 1.0300000000000005
Pressure = 24060.772700
Step reduced to 0.0025
New scale = 1.0325000000000004
==============================
Iteration 4
Current scale = 1.0325000000000004
Pressure = 10452.663840
New scale = 1.0350000000000004
==============================
Iteration 5
Current scale = 1.0350000000000004
Pressure = -6863.019310
Step reduced to 0.00125
New scale = 1.0337500000000004
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/f630a62a-e0bb-415e-a293-0da6487afda0/Cr12C8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f630a62a-e0bb-415e-a293-0da6487afda0/Cr12C8/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 = 6629.29 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6625.8488245812150
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: 1.0337500000000004
==============================
Iteration 1
Current scale = 1.0337500000000004
Pressure = 60267.700800
New scale = 1.0437500000000004
==============================
Iteration 2
Current scale = 1.0437500000000004
Pressure = 11315.640130
New scale = 1.0537500000000004
==============================
Iteration 3
Current scale = 1.0537500000000004
Pressure = -8322.782580
Step reduced to 0.005
New scale = 1.0487500000000005
==============================
Iteration 4
Current scale = 1.0487500000000005
Pressure = 7537.198040
Step reduced to 0.0025
New scale = 1.0512500000000005
==============================
Iteration 5
Current scale = 1.0512500000000005
Pressure = -9959.560760
Step reduced to 0.00125
New scale = 1.0500000000000005
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f630a62a-e0bb-415e-a293-0da6487afda0/Cr12C8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f630a62a-e0bb-415e-a293-0da6487afda0/Cr12C8/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 = 10813.87 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10797.945626047895
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: 1.0337500000000004
==============================
Iteration 1
Current scale = 1.0337500000000004
Pressure = 25612.439600
New scale = 1.0437500000000004
==============================
Iteration 2
Current scale = 1.0437500000000004
Pressure = -9144.241050
Step reduced to 0.005
New scale = 1.0387500000000005
==============================
Iteration 3
Current scale = 1.0387500000000005
Pressure = 8801.596210
Step reduced to 0.0025
New scale = 1.0412500000000005
==============================
Iteration 4
Current scale = 1.0412500000000005
Pressure = 4882.090490
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f630a62a-e0bb-415e-a293-0da6487afda0/Cr12C8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f630a62a-e0bb-415e-a293-0da6487afda0/Cr12C8/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 = 10851.71 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10879.414027859448
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: 1.0337500000000004
==============================
Iteration 1
Current scale = 1.0337500000000004
Pressure = 16939.476890
New scale = 1.0437500000000004
==============================
Iteration 2
Current scale = 1.0437500000000004
Pressure = -38788.479490
Step reduced to 0.005
New scale = 1.0387500000000005
==============================
Iteration 3
Current scale = 1.0387500000000005
Pressure = -21337.399270
New scale = 1.0337500000000006
==============================
Iteration 4
Current scale = 1.0337500000000006
Pressure = 3435.532970
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0337500000000006
==============================
Iteration 1
Current scale = 1.0337500000000006
Pressure = 3491.844514
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0337500000000006
==============================
Iteration 1
Current scale = 1.0337500000000006
Pressure = 11561.418600
New scale = 1.0437500000000006
==============================
Iteration 2
Current scale = 1.0437500000000006
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 0
MT_LMP = 1923.0767889589715
STD_LMP = 159.693322516744
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 = 1923.0767889589715
STD_LMP = 159.693322516744
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 = -39768.896700
Step reduced to 0.005
New scale = 1.0387500000000007
==============================
Iteration 3
Current scale = 1.0387500000000007
Pressure = -18955.369170
New scale = 1.0337500000000008
==============================
Iteration 4
Current scale = 1.0337500000000008
Pressure = 11397.325400
Step reduced to 0.0025
New scale = 1.0362500000000008
==============================
Iteration 5
Current scale = 1.0362500000000008
Pressure = -12358.584340
Step reduced to 0.00125
New scale = 1.0350000000000008
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: 1.0412500000000005
==============================
Iteration 1
Current scale = 1.0412500000000005
Pressure = 2460.538420
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0412500000000005
==============================
Iteration 1
Current scale = 1.0412500000000005
Pressure = 2528.292310
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0412500000000005
==============================
Iteration 1
Current scale = 1.0412500000000005
Pressure = -808.437585
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f630a62a-e0bb-415e-a293-0da6487afda0/Cr12C8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f630a62a-e0bb-415e-a293-0da6487afda0/Cr12C8/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
2000 | 3 | 1 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2101.78 K
Uncertainty = 321.11 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2102.8643777829825 320.93000236375610
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 3 1 4
2400 0 4 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 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.0350000000000008
==============================
Iteration 1
Current scale = 1.0350000000000008
Pressure = -19168.402600
Step reduced to 0.005
New scale = 1.030000000000001
==============================
Iteration 2
Current scale = 1.030000000000001
Pressure = 10116.155906
Step reduced to 0.0025
New scale = 1.0325000000000009
==============================
Iteration 3
Current scale = 1.0325000000000009
Pressure = -11410.059690
Step reduced to 0.00125
New scale = 1.0312500000000009
==============================
Iteration 4
Current scale = 1.0312500000000009
Pressure = -4437.316889
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: 1.0350000000000008
==============================
Iteration 1
Current scale = 1.0350000000000008
Pressure = 13296.162845
New scale = 1.0450000000000008
==============================
Iteration 2
Current scale = 1.0450000000000008
Pressure = -25199.321250
Step reduced to 0.005
New scale = 1.040000000000001
==============================
Iteration 3
Current scale = 1.040000000000001
Pressure = 1443.787830
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 1
Adaptive temp step = 100
1750
Wrote /data/qhong7/qhong7/sluschi_auto/f630a62a-e0bb-415e-a293-0da6487afda0/Cr12C8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f630a62a-e0bb-415e-a293-0da6487afda0/Cr12C8/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
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
2000 | 3 | 1 | 4
2200 | 0 | 1 | 1
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2047.48 K
Uncertainty = 103.26 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2047.9529154049271 103.55250888690162
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 3 1 4
2200 0 1 1
2400 0 4 4
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: 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: 1.0350000000000008
==============================
Iteration 1
Current scale = 1.0350000000000008
Pressure = -17892.425050
Step reduced to 0.005
New scale = 1.030000000000001
==============================
Iteration 2
Current scale = 1.030000000000001
Pressure = 6248.598352
Step reduced to 0.0025
New scale = 1.0325000000000009
==============================
Iteration 3
Current scale = 1.0325000000000009
Pressure = -3848.971910
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: 1.040000000000001
==============================
Iteration 1
Current scale = 1.040000000000001
Pressure = -8491.772780
Step reduced to 0.005
New scale = 1.035000000000001
==============================
Iteration 2
Current scale = 1.035000000000001
Pressure = 11565.908700
Step reduced to 0.0025
New scale = 1.037500000000001
==============================
Iteration 3
Current scale = 1.037500000000001
Pressure = 4881.493622
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.037500000000001
==============================
Iteration 1
Current scale = 1.037500000000001
Pressure = 4762.818880
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.037500000000001
==============================
Iteration 1
Current scale = 1.037500000000001
Pressure = 7472.101250
New scale = 1.047500000000001
==============================
Iteration 2
Current scale = 1.047500000000001
Pressure = -27601.959310
Step reduced to 0.005
New scale = 1.042500000000001
==============================
Iteration 3
Current scale = 1.042500000000001
Pressure = -17860.595570
New scale = 1.0375000000000012
==============================
Iteration 4
Current scale = 1.0375000000000012
Pressure = 8048.816000
Step reduced to 0.0025
New scale = 1.0400000000000011
==============================
Iteration 5
Current scale = 1.0400000000000011
Pressure = -3886.477473
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 1
Adaptive temp step = 100
1875
Wrote /data/qhong7/qhong7/sluschi_auto/f630a62a-e0bb-415e-a293-0da6487afda0/Cr12C8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f630a62a-e0bb-415e-a293-0da6487afda0/Cr12C8/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 11
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 | 0 | 1 | 1
2000 | 3 | 1 | 4
2200 | 0 | 4 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1924.02 K
Uncertainty = 159.06 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1923.0767889589715 159.69332251674399
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 0 1 1
2000 3 1 4
2200 0 4 4
2400 0 4 4
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
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 2200.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0312500000000009
==============================
Iteration 1
Current scale = 1.0312500000000009
Pressure = -1058.917180
Converged!
Now running full trajectory...
Job lease expired while running. Marked failed and abandoned.
Cr12 C8 1.0 2.7882894199999999 0.0000000100000000 0.0000001100000000 0.0000000500000000 5.4408595599999998 0.0000593800000000 0.0000004300000000 0.0001232000000000 11.3886347099999998 Cr C 12 8 direct 0.7499981700000000 0.0132742800000000 0.5968462500000000 Cr 0.2499993800000000 0.9867490700000000 0.4031826300000000 Cr 0.7500011100000000 0.5132512600000000 0.9031494600000000 Cr 0.2500006100000000 0.4867425100000000 0.0968423200000000 Cr 0.2500002800000000 0.8132534700000000 0.7740505900000000 Cr 0.7499991800000000 0.1867580600000000 0.2259172800000000 Cr 0.2500004800000000 0.3131849900000000 0.7259339000000000 Cr 0.7500002099999999 0.6868169200000001 0.2740788100000000 Cr 0.2500011900000000 0.1325961500000000 0.9314268999999999 Cr 0.7500008500000001 0.8673799300000000 0.0685477800000000 Cr 0.2499995800000000 0.6326606500000000 0.5685370100000000 Cr 0.7499980700000000 0.3673655900000000 0.4314912900000000 Cr 0.7500002700000000 0.5993763500000000 0.7029389100000000 C 0.2499993800000000 0.4006245600000000 0.2970649500000000 C 0.7500010600000000 0.0993546000000000 0.7970807600000001 C 0.2500003400000000 0.9006078900000000 0.2029045600000000 C 0.2500011600000000 0.7607739800000000 0.9518883299999999 C 0.7500014600000000 0.2392228000000000 0.0481054400000000 C 0.2499985800000000 0.2607787600000000 0.5481000200000000 C 0.7499986400000000 0.7392291800000000 0.4519138100000000 C
No output files have been received yet.