=======================================================================================================
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:
-8.9742068100000001 0.0000000000000000 6.5250820000000003
4.4871019199999997 -7.7718909599999995 6.5250820000000003
4.4871048900000003 7.7718909599999995 6.5250820000000003
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.096 11.096 11.096 88.926 88.926 88.926
In UNIT-cell, number of atoms: 1 2 total: 3
Inverse Matrix is:
-7.4286973855315755E-002 3.7143486927657877E-002 3.7143486927657877E-002
1.4194249091560590E-008 -6.4334414588605865E-002 6.4334400394356769E-002
5.1084926340133847E-002 5.1084926340133854E-002 5.1084926340133854E-002
In SUPER-cell, number of atoms: 54 108 total: 162
POSCAR_STRCT atoms = 162
Accepted radius = 11 with 162 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/a04ca1f6-1f6e-4369-bf55-2ba62ee578ff/AlB2/Dir_lammps
['Al', 'B']
elements: ['Al', 'B']
counts: [54, 108]
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 = -2884.674580
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 = 31992.206600
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -32507.351500
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -2402.458410
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 = 41997.808000
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -20056.839440
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = 9444.040460
Step reduced to 0.0025
New scale = 1.0125000000000002
==============================
Iteration 4
Current scale = 1.0125000000000002
Pressure = -5772.242710
Step reduced to 0.00125
New scale = 1.0112500000000002
==============================
Iteration 5
Current scale = 1.0112500000000002
Pressure = 1703.640224
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0112500000000002
==============================
Iteration 1
Current scale = 1.0112500000000002
Pressure = 85646.589700
New scale = 1.0212500000000002
==============================
Iteration 2
Current scale = 1.0212500000000002
Pressure = 20494.235080
New scale = 1.0312500000000002
==============================
Iteration 3
Current scale = 1.0312500000000002
Pressure = -31351.435900
Step reduced to 0.005
New scale = 1.0262500000000003
==============================
Iteration 4
Current scale = 1.0262500000000003
Pressure = 8666.879583
Step reduced to 0.0025
New scale = 1.0287500000000003
==============================
Iteration 5
Current scale = 1.0287500000000003
Pressure = -15626.783732
Step reduced to 0.00125
New scale = 1.0275000000000003
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/a04ca1f6-1f6e-4369-bf55-2ba62ee578ff/AlB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a04ca1f6-1f6e-4369-bf55-2ba62ee578ff/AlB2/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 = 6613.57 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6625.6861418039252
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 = 164674.991000
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = 103704.748400
New scale = 1.0475000000000003
==============================
Iteration 3
Current scale = 1.0475000000000003
Pressure = 113989.924420
New scale = 1.0575000000000003
==============================
Iteration 4
Current scale = 1.0575000000000003
Pressure = 77804.479300
New scale = 1.0675000000000003
==============================
Iteration 5
Current scale = 1.0675000000000003
Pressure = 69179.850300
New scale = 1.0775000000000003
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/a04ca1f6-1f6e-4369-bf55-2ba62ee578ff/AlB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a04ca1f6-1f6e-4369-bf55-2ba62ee578ff/AlB2/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 = 10781.61 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10800.804917795849
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 = 86965.927000
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = 77196.304520
New scale = 1.0475000000000003
==============================
Iteration 3
Current scale = 1.0475000000000003
Pressure = 48399.755300
New scale = 1.0575000000000003
==============================
Iteration 4
Current scale = 1.0575000000000003
Pressure = 26933.983914
New scale = 1.0675000000000003
==============================
Iteration 5
Current scale = 1.0675000000000003
Pressure = 18224.875500
New scale = 1.0775000000000003
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/a04ca1f6-1f6e-4369-bf55-2ba62ee578ff/AlB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a04ca1f6-1f6e-4369-bf55-2ba62ee578ff/AlB2/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 = 10891.99 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10852.991589156689
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 = 2462.418300
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 58205.245210
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = -1276.332313
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/a04ca1f6-1f6e-4369-bf55-2ba62ee578ff/AlB2/Dir_lammps
['Al', 'B']
elements: ['Al', 'B']
counts: [54, 108]
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/a04ca1f6-1f6e-4369-bf55-2ba62ee578ff/AlB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a04ca1f6-1f6e-4369-bf55-2ba62ee578ff/AlB2/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 2 | 0 | 2
2400 | 0 | 1 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2034.07 K
Uncertainty = 10727.36 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2034.0722972999999 10719.007996643053
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 2 0 2
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 1200 ...
Using scale from current temperature folder: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = 16428.184090
New scale = 1.0475000000000003
==============================
Iteration 2
Current scale = 1.0475000000000003
Pressure = 3806.934670
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = -10655.859750
Step reduced to 0.005
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = 4253.376410
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: 1.0775000000000003
==============================
Iteration 1
Current scale = 1.0775000000000003
Pressure = 4063.381840
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0775000000000003
==============================
Iteration 1
Current scale = 1.0775000000000003
Pressure = -47.177100
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0775000000000003
==============================
Iteration 1
Current scale = 1.0775000000000003
Pressure = 25440.827100
New scale = 1.0875000000000004
==============================
Iteration 2
Current scale = 1.0875000000000004
Pressure = 16004.193600
New scale = 1.0975000000000004
==============================
Iteration 3
Current scale = 1.0975000000000004
Pressure = 3901.155400
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/a04ca1f6-1f6e-4369-bf55-2ba62ee578ff/AlB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a04ca1f6-1f6e-4369-bf55-2ba62ee578ff/AlB2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 2 | 2 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2000.93 K
Uncertainty = 577.09 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2000.9270960319998 576.29868786933196
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 2 2 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: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.0425000000000004
Pressure = -62081.098200
Step reduced to 0.005
New scale = 1.0375000000000005
==============================
Iteration 2
Current scale = 1.0375000000000005
Pressure = -62611.641500
New scale = 1.0325000000000006
==============================
Iteration 3
Current scale = 1.0325000000000006
Pressure = -31472.439300
New scale = 1.0275000000000007
==============================
Iteration 4
Current scale = 1.0275000000000007
Pressure = -30378.657800
New scale = 1.0225000000000009
==============================
Iteration 5
Current scale = 1.0225000000000009
Pressure = 862.380070
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/a04ca1f6-1f6e-4369-bf55-2ba62ee578ff/AlB2/Dir_lammps
['Al', 'B']
elements: ['Al', 'B']
counts: [54, 108]
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/a04ca1f6-1f6e-4369-bf55-2ba62ee578ff/AlB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a04ca1f6-1f6e-4369-bf55-2ba62ee578ff/AlB2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 2 | 2 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2000.93 K
Uncertainty = 576.68 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2000.9270960319998 578.05381666098367
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 2 2 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: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.0425000000000004
Pressure = -41321.411770
Step reduced to 0.005
New scale = 1.0375000000000005
==============================
Iteration 2
Current scale = 1.0375000000000005
Pressure = -26534.616300
New scale = 1.0325000000000006
==============================
Iteration 3
Current scale = 1.0325000000000006
Pressure = -31426.160600
New scale = 1.0275000000000007
==============================
Iteration 4
Current scale = 1.0275000000000007
Pressure = -28159.183100
New scale = 1.0225000000000009
==============================
Iteration 5
Current scale = 1.0225000000000009
Pressure = 6206.271096
Step reduced to 0.0025
New scale = 1.0250000000000008
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: 1.0975000000000004
==============================
Iteration 1
Current scale = 1.0975000000000004
Pressure = -16893.884310
Step reduced to 0.005
New scale = 1.0925000000000005
==============================
Iteration 2
Current scale = 1.0925000000000005
Pressure = -18723.686654
New scale = 1.0875000000000006
==============================
Iteration 3
Current scale = 1.0875000000000006
Pressure = -3471.761540
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 1
Adaptive temp step = 100
1750
Wrote /projects/bhin/hqj/sluschi_auto/a04ca1f6-1f6e-4369-bf55-2ba62ee578ff/AlB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a04ca1f6-1f6e-4369-bf55-2ba62ee578ff/AlB2/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 8
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 | 2 | 2 | 4
2200 | 0 | 1 | 1
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1959.59 K
Uncertainty = 151.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1959.0368736648356 150.96623491185662
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 2 2 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: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.0425000000000004
Pressure = -76103.226000
Step reduced to 0.005
New scale = 1.0375000000000005
==============================
Iteration 2
Current scale = 1.0375000000000005
Pressure = -45456.381400
New scale = 1.0325000000000006
==============================
Iteration 3
Current scale = 1.0325000000000006
Pressure = -17745.803700
New scale = 1.0275000000000007
==============================
Iteration 4
Current scale = 1.0275000000000007
Pressure = -21915.487880
New scale = 1.0225000000000009
==============================
Iteration 5
Current scale = 1.0225000000000009
Pressure = 3347.986340
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: 1.0875000000000006
==============================
Iteration 1
Current scale = 1.0875000000000006
Pressure = -19994.263080
Step reduced to 0.005
New scale = 1.0825000000000007
==============================
Iteration 2
Current scale = 1.0825000000000007
Pressure = -13877.838146
New scale = 1.0775000000000008
==============================
Iteration 3
Current scale = 1.0775000000000008
Pressure = -15297.200180
New scale = 1.072500000000001
==============================
Iteration 4
Current scale = 1.072500000000001
Pressure = -2099.150080
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.072500000000001
==============================
Iteration 1
Current scale = 1.072500000000001
Pressure = -8268.544510
Step reduced to 0.005
New scale = 1.067500000000001
==============================
Iteration 2
Current scale = 1.067500000000001
Pressure = -446.409110
Converged!
Now running full trajectory...
Job lease expired while running. Marked failed and abandoned.
Al1 B2 1.0 2.9914022700000000 -0.0000000000000000 0.0000000000000000 -1.4957006399999999 2.5906303199999998 -0.0000000000000000 0.0000000000000000 -0.0000000000000000 3.2625410000000001 Al B 1 2 direct -0.0000000000000000 -0.0000000000000000 -0.0000000000000000 Al 0.6666670000000000 0.3333330000000000 0.5000000000000000 B 0.3333330000000000 0.6666670000000000 0.5000000000000000 B
No output files have been received yet.