=======================================================================================================
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:
6.2555641600000005 -6.5009738099999996 6.7656542399999999
8.7577872499999998 2.1669912700000000 -6.7656542399999999
2.5022230900000011 8.6679650800000001 6.7656542399999999
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.277 11.277 11.277 92.288 87.712 92.288
In UNIT-cell, number of atoms: 2 2 total: 4
Inverse Matrix is:
5.1236449407458057E-002 7.1731029170441274E-002 2.0494579762983217E-002
-5.3246448945118693E-002 1.7748836601634250E-002 7.0995285546752954E-002
4.9268455275558579E-002 -4.9268455275558592E-002 4.9268455275558579E-002
In SUPER-cell, number of atoms: 78 78 total: 156
POSCAR_STRCT atoms = 156
Accepted radius = 11 with 156 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/1e49ccfc-1cce-4680-9978-53d1fd5a1fea/B2N2/Dir_lammps
['B', 'N']
elements: ['B', 'N']
counts: [78, 78]
solid atom IDs: 1:156
liquid atom IDs: 157:312
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 = 6636.173850
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -51085.700600
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -23171.156100
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 6636.191110
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = -8396.552200
Step reduced to 0.00125
New scale = 1.0012500000000002
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0012500000000002
==============================
Iteration 1
Current scale = 1.0012500000000002
Pressure = 9277.616110
New scale = 1.0112500000000002
==============================
Iteration 2
Current scale = 1.0112500000000002
Pressure = -49778.603200
Step reduced to 0.005
New scale = 1.0062500000000003
==============================
Iteration 3
Current scale = 1.0062500000000003
Pressure = -22208.671470
New scale = 1.0012500000000004
==============================
Iteration 4
Current scale = 1.0012500000000004
Pressure = 9276.384740
Step reduced to 0.0025
New scale = 1.0037500000000004
==============================
Iteration 5
Current scale = 1.0037500000000004
Pressure = -7162.228110
Step reduced to 0.00125
New scale = 1.0025000000000004
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0025000000000004
==============================
Iteration 1
Current scale = 1.0025000000000004
Pressure = 10076.257160
New scale = 1.0125000000000004
==============================
Iteration 2
Current scale = 1.0125000000000004
Pressure = -46969.488600
Step reduced to 0.005
New scale = 1.0075000000000005
==============================
Iteration 3
Current scale = 1.0075000000000005
Pressure = -23370.858850
New scale = 1.0025000000000006
==============================
Iteration 4
Current scale = 1.0025000000000006
Pressure = 8576.503000
Step reduced to 0.0025
New scale = 1.0050000000000006
==============================
Iteration 5
Current scale = 1.0050000000000006
Pressure = -3102.325490
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0050000000000006
==============================
Iteration 1
Current scale = 1.0050000000000006
Pressure = 37250.937300
New scale = 1.0150000000000006
==============================
Iteration 2
Current scale = 1.0150000000000006
Pressure = 23915.859300
New scale = 1.0250000000000006
==============================
Iteration 3
Current scale = 1.0250000000000006
Pressure = 4246.999950
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/1e49ccfc-1cce-4680-9978-53d1fd5a1fea/B2N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1e49ccfc-1cce-4680-9978-53d1fd5a1fea/B2N2/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 = 6626.48 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6635.1173527527562
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: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = 16967.973830
New scale = 1.0350000000000006
==============================
Iteration 2
Current scale = 1.0350000000000006
Pressure = 7704.367300
New scale = 1.0450000000000006
==============================
Iteration 3
Current scale = 1.0450000000000006
Pressure = -19247.264034
Step reduced to 0.005
New scale = 1.0400000000000007
==============================
Iteration 4
Current scale = 1.0400000000000007
Pressure = -13195.567670
New scale = 1.0350000000000008
==============================
Iteration 5
Current scale = 1.0350000000000008
Pressure = 1859.237910
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/1e49ccfc-1cce-4680-9978-53d1fd5a1fea/B2N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1e49ccfc-1cce-4680-9978-53d1fd5a1fea/B2N2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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
2800 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2859.99 K
Uncertainty = 9747.01 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9738.6277234058853
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.0350000000000008
==============================
Iteration 1
Current scale = 1.0350000000000008
Pressure = 4458.366660
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/1e49ccfc-1cce-4680-9978-53d1fd5a1fea/B2N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1e49ccfc-1cce-4680-9978-53d1fd5a1fea/B2N2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2891.45 K
Uncertainty = 14294.89 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14274.243874417924
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0350000000000008
==============================
Iteration 1
Current scale = 1.0350000000000008
Pressure = 8619.102520
New scale = 1.0450000000000008
==============================
Iteration 2
Current scale = 1.0450000000000008
Pressure = -3757.023369
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/1e49ccfc-1cce-4680-9978-53d1fd5a1fea/B2N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1e49ccfc-1cce-4680-9978-53d1fd5a1fea/B2N2/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 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 0 | 1 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2889.21 K
Uncertainty = 14398.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14381.471157488995
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0350000000000008
==============================
Iteration 1
Current scale = 1.0350000000000008
Pressure = -3376.721365
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0350000000000008
==============================
Iteration 1
Current scale = 1.0350000000000008
Pressure = -1874.587740
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0350000000000008
==============================
Iteration 1
Current scale = 1.0350000000000008
Pressure = 5886.547651
New scale = 1.0450000000000008
==============================
Iteration 2
Current scale = 1.0450000000000008
Pressure = -11076.205459
Step reduced to 0.005
New scale = 1.040000000000001
==============================
Iteration 3
Current scale = 1.040000000000001
Pressure = -9358.520541
New scale = 1.035000000000001
==============================
Iteration 4
Current scale = 1.035000000000001
Pressure = 1183.029840
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0450000000000008
==============================
Iteration 1
Current scale = 1.0450000000000008
Pressure = -6624.276620
Step reduced to 0.005
New scale = 1.040000000000001
==============================
Iteration 2
Current scale = 1.040000000000001
Pressure = -3527.444960
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.040000000000001
==============================
Iteration 1
Current scale = 1.040000000000001
Pressure = -1061.938970
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.040000000000001
==============================
Iteration 1
Current scale = 1.040000000000001
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 0
MT_LMP = 2994.9216997164062
STD_LMP = 171.12521716696358
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 = 2994.9216997164062
STD_LMP = 171.12521716696358
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 = -9913.381557
Step reduced to 0.005
New scale = 1.035000000000001
==============================
Iteration 2
Current scale = 1.035000000000001
Pressure = 4236.756850
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/1e49ccfc-1cce-4680-9978-53d1fd5a1fea/B2N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1e49ccfc-1cce-4680-9978-53d1fd5a1fea/B2N2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 5
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 | 3 | 1 | 4
3200 | 1 | 3 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2971.19 K
Uncertainty = 13834.25 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2971.1939732999999 13859.509290752281
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 3 1 4
3200 1 3 4
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
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: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = -3423.240940
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0350000000000008
==============================
Iteration 1
Current scale = 1.0350000000000008
Pressure = 16901.376300
New scale = 1.0450000000000008
==============================
Iteration 2
Current scale = 1.0450000000000008
Pressure = 3212.083300
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0450000000000008
==============================
Iteration 1
Current scale = 1.0450000000000008
Pressure = -12248.091740
Step reduced to 0.005
New scale = 1.040000000000001
==============================
Iteration 2
Current scale = 1.040000000000001
Pressure = 8125.478810
Step reduced to 0.0025
New scale = 1.0425000000000009
==============================
Iteration 3
Current scale = 1.0425000000000009
Pressure = 2510.231750
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0425000000000009
==============================
Iteration 1
Current scale = 1.0425000000000009
Pressure = 3006.914853
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 1
Adaptive temp step = 100
2400
Wrote /data/qhong7/qhong7/sluschi_auto/1e49e-4680-9978-53d1fd5a1fea/B2N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1e49ccfc-1cce-4680-9978-53d1fd5a1fea/B2N2/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 8
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 | 1 | 0 | 1
2800 | 3 | 1 | 4
3200 | 1 | 3 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2972.21 K
Uncertainty = 296.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2974.2335616634591 292.31815590641708
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 3 1 4
3200 1 3 4
3600 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = 15698.231108
New scale = 1.0350000000000006
==============================
Iteration 2
Current scale = 1.0350000000000006
Pressure = -7936.356454
Step reduced to 0.005
New scale = 1.0300000000000007
==============================
Iteration 3
Current scale = 1.0300000000000007
Pressure = -1246.480040
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0300000000000007
==============================
Iteration 1
Current scale = 1.0300000000000007
Pressure = -7823.823120
Step reduced to 0.005
New scale = 1.0250000000000008
==============================
Iteration 2
Current scale = 1.0250000000000008
Pressure = 8401.789573
Step reduced to 0.0025
New scale = 1.0275000000000007
==============================
Iteration 3
Current scale = 1.0275000000000007
Pressure = -6437.711730
Step reduced to 0.00125
New scale = 1.0262500000000008
==============================
Iteration 4
Current scale = 1.0262500000000008
Pressure = 7657.677577
Step reduced to 0.000625
New scale = 1.0268750000000009
==============================
Iteration 5
Current scale = 1.0268750000000009
Pressure = -561.197516
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0268750000000009
==============================
Iteration 1
Current scale = 1.0268750000000009
Pressure = -402.451791
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Wrote /data/qhong7/qhong7/sluschi_auto/1e49ccfc-1cce-4680-9978-53d1fd5a1fea/B2N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1e49ccfc-1cce-4680-9978-53d1fd5a1fea/B2N2/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
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 3 | 1 | 4
3200 | 1 | 3 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2995.95 K
Uncertainty = 170.88 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2994.9216997164062 171.12521716696358
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 3 1 4
3200 1 3 4
3600 0 4 4
current fit
1 2994.9216997164062 171.12521716696358
possibilities:
current fit
1 2995.2230237768799 171.02568680586160
possibilities:
500.00000000000000 2 0 2
1 2995.6216191979988 170.95448179342773
1000.0000000000000 2 0 2
1 2995.5249169385265 171.82865141326445
1000.0000000000000 2 0 2
1 2996.0231649589928 171.98435156415820
1500.0000000000000 2 0 2
1 2995.3321732895911 170.81804722564740
1500.0000000000000 2 0 2
1 2996.0138037762936 171.05035590031574
2000.0000000000000 2 0 2
1 2995.9644640822280 166.64113603210981
2000.0000000000000 2 0 2
1 2997.0075610586232 167.37378554663329
2400.0000000000000 8 0 8
1 3005.5647525674217 144.82589847902454
2400.0000000000000 7 1 8
1 3004.5192086315710 350.19084623534587
2800.0000000000000 6 2 8
1 3005.1757864815991 158.24375540471081
2800.0000000000000 5 3 8
1 2937.2785671087240 171.90967221907471
3200.0000000000000 2 6 8
1 2980.4176816454183 141.18294132259129
3200.0000000000000 3 5 8
1 3065.9560828526342 188.83097776403793
3600.0000000000000 0 8 8
1 2962.2338754493303 131.56211811206902
750.00000000000000 4 0 4
1 2995.2125103827589 171.93248365851602
1250.0000000000000 4 0 4
1 2994.9708098548049 169.47248712088634
1750.0000000000000 4 0 4
1 2995.5836967205250 163.50056280172331
2200.0000000000000 4 0 4
1 2999.4438761787619 153.02757714788706
2600.0000000000000 3 1 4
1 2976.3412862671953 203.06060922819893
3000.0000000000000 2 2 4
1 2998.8483939546513 148.17133941471130
3400.0000000000000 0 4 4
1 2948.2189971956009 125.07161209071759
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3400.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3400, 3400, 4
Adaptive temp step = 100
3400
Start running job (temp, id) 3400 1000 ...
Using closest available scale or default: 1.035000000000001
==============================
Iteration 1
Current scale = 1.035000000000001
Pressure = 5813.397120
New scale = 1.045000000000001
==============================
Iteration 2
Current scale = 1.045000000000001
Job lease expired while running. Marked failed and abandoned.
B2 N2 1.0 2.5022250700000002 0.0000000000000000 0.0000000000000000 -1.2511130300000000 2.1669912700000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 6.7656542399999999 B N 2 2 direct -0.0000000000000000 0.0000000000000000 0.0000000000000000 B 0.3333330000000000 0.6666670000000000 0.5000000000000000 B 0.3333330000000000 0.6666670000000000 -0.0000000000000000 N 0.6666670000000000 0.3333330000000000 0.5000000000000000 N
No output files have been received yet.