=======================================================================================================
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:
-1.2762069799999995 -7.7756017599999989 8.4363848300000015
4.6298733800000011 -7.7695308799999996 -7.1735564900000002
10.245069640000001 2.5878199999999998 4.6478998099999984
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.544 11.544 11.544 92.587 87.413 92.587
In UNIT-cell, number of atoms: 4 2 total: 6
Inverse Matrix is:
-1.1441051897729195E-002 3.7796702858521686E-002 7.9101941691939182E-002
-6.1946554216298487E-002 -6.0218972470255476E-002 1.9497143479953953E-002
5.9708882876954993E-002 -4.9784634150701564E-002 2.9936101584463654E-002
In SUPER-cell, number of atoms: 112 56 total: 168
POSCAR_STRCT atoms = 168
Accepted radius = 11 with 168 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/847ff325-7d97-4c14-aabe-b4cab9fc9187/B4Mo2/Dir_lammps
['B', 'Mo']
elements: ['B', 'Mo']
counts: [112, 56]
solid atom IDs: 1:168
liquid atom IDs: 169:336
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 = -3481.771543
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 = 34207.796600
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -42817.277400
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -9970.815579
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 30021.838200
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 8649.475071
New scale = 1.0050000000000001
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 = 77172.198100
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = 4168.106670
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 42214.146000
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = -12209.533010
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 3
Current scale = 1.0200000000000002
Pressure = 12158.588310
Step reduced to 0.0025
New scale = 1.0225000000000002
==============================
Iteration 4
Current scale = 1.0225000000000002
Pressure = 9899.800140
New scale = 1.0250000000000001
==============================
Iteration 5
Current scale = 1.0250000000000001
Pressure = -12402.602506
Step reduced to 0.00125
New scale = 1.0237500000000002
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/847ff325-7d97-4c14-aabe-b4cab9fc9187/B4Mo2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/847ff325-7d97-4c14-aabe-b4cab9fc9187/B4Mo2/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 = 6626.89 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6626.1628373258536
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: 1.0237500000000002
==============================
Iteration 1
Current scale = 1.0237500000000002
Pressure = 44334.545400
New scale = 1.0337500000000002
==============================
Iteration 2
Current scale = 1.0337500000000002
Pressure = -2278.892041
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/847ff325-7d97-4c14-aabe-b4cab9fc9187/B4Mo2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/847ff325-7d97-4c14-aabe-b4cab9fc9187/B4Mo2/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 = 10827.36 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10789.270642808862
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: 1.0237500000000002
==============================
Iteration 1
Current scale = 1.0237500000000002
Pressure = 28418.159500
New scale = 1.0337500000000002
==============================
Iteration 2
Current scale = 1.0337500000000002
Pressure = -25223.473240
Step reduced to 0.005
New scale = 1.0287500000000003
==============================
Iteration 3
Current scale = 1.0287500000000003
Pressure = 1668.605646
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/847ff325-7d97-4c14-aabe-b4cab9fc9187/B4Mo2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/847ff325-7d97-4c14-aabe-b4cab9fc9187/B4Mo2/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 = 10859.39 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10865.043447940287
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: 1.0237500000000002
==============================
Iteration 1
Current scale = 1.0237500000000002
Pressure = -8833.403996
Step reduced to 0.005
New scale = 1.0187500000000003
==============================
Iteration 2
Current scale = 1.0187500000000003
Pressure = 17511.193780
Step reduced to 0.0025
New scale = 1.0212500000000002
==============================
Iteration 3
Current scale = 1.0212500000000002
Pressure = 11172.365180
New scale = 1.0237500000000002
==============================
Iteration 4
Current scale = 1.0237500000000002
Pressure = -5878.953087
Step reduced to 0.00125
New scale = 1.0225000000000002
==============================
Iteration 5
Current scale = 1.0225000000000002
Pressure = 5449.218370
Step reduced to 0.000625
New scale = 1.0231250000000003
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0231250000000003
==============================
Iteration 1
Current scale = 1.0231250000000003
Pressure = 10479.833860
New scale = 1.0331250000000003
==============================
Iteration 2
Current scale = 1.0331250000000003
Pressure = -46999.909400
Step reduced to 0.005
New scale = 1.0281250000000004
==============================
Iteration 3
Current scale = 1.0281250000000004
Pressure = -24179.326560
New scale = 1.0231250000000005
==============================
Iteration 4
Current scale = 1.0231250000000005
Pressure = 5348.503820
Step reduced to 0.0025
New scale = 1.0256250000000005
==============================
Iteration 5
Current scale = 1.0256250000000005
Pressure = -17431.591272
Step reduced to 0.00125
New scale = 1.0243750000000005
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0243750000000005
==============================
Iteration 1
Current scale = 1.0243750000000005
Pressure = -8990.855745
Step reduced to 0.005
New scale = 1.0193750000000006
==============================
Iteration 2
Current scale = 1.0193750000000006
Pressure = 24658.069030
Step reduced to 0.0025
New scale = 1.0218750000000005
==============================
Iteration 3
Current scale = 1.0218750000000005
Pressure = 14431.112780
New scale = 1.0243750000000005
==============================
Iteration 4
Current scale = 1.0243750000000005
Pressure = -339.945030
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: 1.0287500000000003
==============================
Iteration 1
Current scale = 1.0287500000000003
Pressure = -3599.603190
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0287500000000003
==============================
Iteration 1
Current scale = 1.0287500000000003
Pressure = -2908.742651
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0287500000000003
==============================
Iteration 1
Current scale = 1.0287500000000003
Pressure = 10188.608680
New scale = 1.0387500000000003
==============================
Iteration 2
Current scale = 1.0387500000000003
Pressure = -41697.835400
Step reduced to 0.005
New scale = 1.0337500000000004
==============================
Iteration 3
Current scale = 1.0337500000000004
Pressure = -22380.696428
New scale = 1.0287500000000005
==============================
Iteration 4
Current scale = 1.0287500000000005
Pressure = 9090.469700
Step reduced to 0.0025
New scale = 1.0312500000000004
==============================
Iteration 5
Current scale = 1.0312500000000004
Pressure = -11903.287715
Step reduced to 0.00125
New scale = 1.0300000000000005
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/847ff325-7d97-4c14-aabe-b4cab9fc9187/B4Mo2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/847ff325-7d97-4c14-aabe-b4cab9fc9187/B4Mo2/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 = 2102.61 K
Uncertainty = 321.78 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2103.5041847049993 323.08934837438193
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: 1.0243750000000005
==============================
Iteration 1
Current scale = 1.0243750000000005
Pressure = -25102.469700
Step reduced to 0.005
New scale = 1.0193750000000006
==============================
Iteration 2
Current scale = 1.0193750000000006
Pressure = 12978.491860
Step reduced to 0.0025
New scale = 1.0218750000000005
==============================
Iteration 3
Current scale = 1.0218750000000005
Pressure = -20387.879120
Step reduced to 0.00125
New scale = 1.0206250000000006
==============================
Iteration 4
Current scale = 1.0206250000000006
Pressure = -6978.153840
New scale = 1.0193750000000006
==============================
Iteration 5
Current scale = 1.0193750000000006
Pressure = -443.233513
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: 1.0243750000000005
==============================
Iteration 1
Current scale = 1.0243750000000005
Pressure = 2992.443462
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 1
Adaptive temp step = 100
1750
Wrote /data/qhong7/qhong7/sluschi_auto/847ff325-7d97-4c14-aabe-b4cab9fc9187/B4Mo2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/847ff325-7d97-4c14-aabe-b4cab9fc9187/B4Mo2/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 = 2048.25 K
Uncertainty = 103.72 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2048.4961717783149 104.17221219157946
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: 1.0243750000000005
==============================
Iteration 1
Current scale = 1.0243750000000005
Pressure = -25801.887850
Step reduced to 0.005
New scale = 1.0193750000000006
==============================
Iteration 2
Current scale = 1.0193750000000006
Pressure = 4491.998410
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: 1.0243750000000005
==============================
Iteration 1
Current scale = 1.0243750000000005
Pressure = 12568.836200
New scale = 1.0343750000000005
==============================
Iteration 2
Current scale = 1.0343750000000005
Pressure = -34722.875880
Step reduced to 0.005
New scale = 1.0293750000000006
==============================
Iteration 3
Current scale = 1.0293750000000006
Pressure = -15761.529160
New scale = 1.0243750000000007
==============================
Iteration 4
Current scale = 1.0243750000000007
Pressure = 5199.880480
Step reduced to 0.0025
New scale = 1.0268750000000006
==============================
Iteration 5
Current scale = 1.0268750000000006
Pressure = -7564.525661
Step reduced to 0.00125
New scale = 1.0256250000000007
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.0256250000000007
==============================
Iteration 1
Current scale = 1.0256250000000007
Pressure = 14067.001300
New scale = 1.0356250000000007
==============================
Iteration 2
Current scale = 1.0356250000000007
Pressure = -49097.199300
Step reduced to 0.005
New scale = 1.0306250000000008
==============================
Iteration 3
Current scale = 1.0306250000000008
Pressure = -16079.607220
New scale = 1.025625000000001
==============================
Iteration 4
Current scale = 1.025625000000001
Pressure = 2572.580640
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.025625000000001
==============================
Iteration 1
Current scale = 1.025625000000001
Pressure = 3528.404160
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 1
Adaptive temp step = 100
1875
Wrote /data/qhong7/qhong7/sluschi_auto/847ff325-7d97-4c14-aabe-b4cab9fc9187/B4Mo2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/847ff325-7d97-4c14-aabe-b4cab9fc9187/B4Mo2/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 8
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 | 1 | 0 | 1
2000 | 3 | 1 | 4
2200 | 0 | 4 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2032.30 K
Uncertainty = 52.11 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2031.9142968898664 52.279919216999815
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 0 4 4
2400 0 4 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 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: 1.0193750000000006
==============================
Iteration 1
Current scale = 1.0193750000000006
Pressure = 13516.122450
New scale = 1.0293750000000006
==============================
Iteration 2
Current scale = 1.0293750000000006
Pressure = -42184.914700
Step reduced to 0.005
New scale = 1.0243750000000007
==============================
Iteration 3
Current scale = 1.0243750000000007
Pressure = -3503.269543
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0243750000000007
==============================
Iteration 1
Current scale = 1.0243750000000007
Pressure = -11587.283693
Step reduced to 0.005
New scale = 1.0193750000000008
==============================
Iteration 2
Current scale = 1.0193750000000008
Pressure = 8452.502150
Step reduced to 0.0025
New scale = 1.0218750000000008
==============================
Iteration 3
Current scale = 1.0218750000000008
Pressure = 4450.040350
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0218750000000008
==============================
Iteration 1
Current scale = 1.0218750000000008
Pressure = 3880.634311
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
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
Wrote /data/qhong7/qhong7/sluschi_auto/847ff325-7d97-4c14-aabe-b4cab9fc9187/B4Mo2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/847ff325-7d97-4c14-aabe-b4cab9fc9187/B4Mo2/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 10
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 | 3 | 1 | 4
2000 | 3 | 1 | 4
2200 | 0 | 4 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2008.24 K
Uncertainty = 74.58 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2008.5501677677255 74.161770681713335
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 3 1 4
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 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 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: 1.0193750000000006
==============================
Iteration 1
Current scale = 1.0193750000000006
Pressure = 7885.445500
New scale = 1.0293750000000006
==============================
Iteration 2
Current scale = 1.0293750000000006
Pressure = -48957.547100
Step reduced to 0.005
New scale = 1.0243750000000007
==============================
Iteration 3
Current scale = 1.0243750000000007
Pressure = -24066.908530
New scale = 1.0193750000000008
==============================
Iteration 4
Current scale = 1.0193750000000008
Pressure = 3586.210553
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0193750000000008
==============================
Iteration 1
Current scale = 1.0193750000000008
Pressure = 12110.380990
New scale = 1.0293750000000008
==============================
Iteration 2
Current scale = 1.0293750000000008
Pressure = -45413.870800
Step reduced to 0.005
New scale = 1.024375000000001
==============================
Iteration 3
Current scale = 1.024375000000001
Pressure = -19251.058163
New scale = 1.019375000000001
==============================
Iteration 4
Current scale = 1.019375000000001
Pressure = 9443.927850
Step reduced to 0.0025
New scale = 1.021875000000001
==============================
Iteration 5
Current scale = 1.021875000000001
Pressure = -15095.326691
Step reduced to 0.00125
New scale = 1.020625000000001
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.020625000000001
==============================
Iteration 1
Current scale = 1.020625000000001
Pressure = -5687.957978
Step reduced to 0.005
New scale = 1.015625000000001
==============================
Iteration 2
Current scale = 1.015625000000001
Job lease expired while running. Marked failed and abandoned.
B4 Mo2 1.0 2.9428402000000000 -0.0030354400000000 6.5421423200000000 1.4012490700000000 2.5878199999999998 6.5421423200000000 -0.0050999900000000 -0.0030354400000000 7.1735564900000002 B Mo 4 2 direct 0.8183309700000000 0.8183309700000000 0.8183309700000000 B 0.1816690300000000 0.1816690300000000 0.1816690300000000 B 0.3321028500000000 0.3321028500000000 0.3321028500000000 B 0.6678971500000001 0.6678971500000001 0.6678971500000001 B 0.9243471400000000 0.9243471400000000 0.9243471400000000 Mo 0.0756528600000000 0.0756528600000000 0.0756528600000000 Mo
No output files have been received yet.