=======================================================================================================
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:
0.0000000000000000 0.0000000000000000 -10.437641970000000
7.8316954100000000 8.1389394900000003 0.0000000000000000
7.8316984400000003 -8.1389394900000003 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.438 11.295 11.295 92.204 90.000 90.000
In UNIT-cell, number of atoms: 1 2 total: 3
Inverse Matrix is:
0.0000000000000000 6.3843124266456469E-002 6.3843124266456469E-002
0.0000000000000000 6.1433077041138338E-002 -6.1433053273340740E-002
-9.5807080073661496E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 45 90 total: 135
POSCAR_STRCT atoms = 135
Accepted radius = 11 with 135 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/05e3a1bb-4de2-4f1b-9c52-7637fd3bd315/HfB2/Dir_lammps
['Hf', 'B']
elements: ['Hf', 'B']
counts: [45, 90]
solid atom IDs: 1:135
liquid atom IDs: 136:270
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 = 1441.278939
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 = 29184.391600
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -34593.314300
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -3791.618430
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 = 28141.831400
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -31256.675530
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = -1762.499941
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 47620.117200
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = -5413.427800
Step reduced to 0.005
New scale = 1.0150000000000003
==============================
Iteration 3
Current scale = 1.0150000000000003
Pressure = 22079.042840
Step reduced to 0.0025
New scale = 1.0175000000000003
==============================
Iteration 4
Current scale = 1.0175000000000003
Pressure = -6626.107839
Step reduced to 0.00125
New scale = 1.0162500000000003
==============================
Iteration 5
Current scale = 1.0162500000000003
Pressure = 25301.042780
Step reduced to 0.000625
New scale = 1.0168750000000004
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/05e3a1bb-4de2-4f1b-9c52-7637fd3bd315/HfB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/05e3a1bb-4de2-4f1b-9c52-7637fd3bd315/HfB2/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 = 6625.68 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6630.9755793746372
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: 1.0168750000000004
==============================
Iteration 1
Current scale = 1.0168750000000004
Pressure = 160953.846000
New scale = 1.0268750000000004
==============================
Iteration 2
Current scale = 1.0268750000000004
Pressure = 97134.721300
New scale = 1.0368750000000004
==============================
Iteration 3
Current scale = 1.0368750000000004
Pressure = 44902.091550
New scale = 1.0468750000000004
==============================
Iteration 4
Current scale = 1.0468750000000004
Pressure = 10837.056310
New scale = 1.0568750000000005
==============================
Iteration 5
Current scale = 1.0568750000000005
Pressure = -30623.960600
Step reduced to 0.005
New scale = 1.0518750000000006
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/05e3a1bb-4de2-4f1b-9c52-7637fd3bd315/HfB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/05e3a1bb-4de2-4f1b-9c52-7637fd3bd315/HfB2/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 = 9732.02 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9745.5974751173981
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: 1.0518750000000006
==============================
Iteration 1
Current scale = 1.0518750000000006
Pressure = 32068.095300
New scale = 1.0618750000000006
==============================
Iteration 2
Current scale = 1.0618750000000006
Pressure = -7794.628331
Step reduced to 0.005
New scale = 1.0568750000000007
==============================
Iteration 3
Current scale = 1.0568750000000007
Pressure = 3137.161420
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/05e3a1bb-4de2-4f1b-9c52-7637fd3bd315/HfB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/05e3a1bb-4de2-4f1b-9c52-7637fd3bd315/HfB2/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 = 14274.25 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14295.478753888194
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: 1.0518750000000006
==============================
Iteration 1
Current scale = 1.0518750000000006
Pressure = 14823.044530
New scale = 1.0618750000000006
==============================
Iteration 2
Current scale = 1.0618750000000006
Pressure = -16595.713394
Step reduced to 0.005
New scale = 1.0568750000000007
==============================
Iteration 3
Current scale = 1.0568750000000007
Pressure = 829.688500
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/05e3a1bb-4de2-4f1b-9c52-7637fd3bd315/HfB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/05e3a1bb-4de2-4f1b-9c52-7637fd3bd315/HfB2/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 = 14387.43 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14364.625808242907
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: 1.0518750000000006
==============================
Iteration 1
Current scale = 1.0518750000000006
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 0
MT_LMP = 2691.3156548723114
STD_LMP = 193.02498240686768
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 = 2691.3156548723114
STD_LMP = 193.02498240686768
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 = -13769.549770
Step reduced to 0.005
New scale = 1.0468750000000007
==============================
Iteration 2
Current scale = 1.0468750000000007
Pressure = 243.518410
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0468750000000007
==============================
Iteration 1
Current scale = 1.0468750000000007
Pressure = 6591.983084
New scale = 1.0568750000000007
==============================
Iteration 2
Current scale = 1.0568750000000007
Pressure = -25227.019967
Step reduced to 0.005
New scale = 1.0518750000000008
==============================
Iteration 3
Current scale = 1.0518750000000008
Pressure = -13105.930380
New scale = 1.0468750000000009
==============================
Iteration 4
Current scale = 1.0468750000000009
Pressure = 8961.683520
Step reduced to 0.0025
New scale = 1.0493750000000008
==============================
Iteration 5
Current scale = 1.0493750000000008
Pressure = -2575.850731
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0493750000000008
==============================
Iteration 1
Current scale = 1.0493750000000008
Pressure = -527.596543
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: 1.0568750000000007
==============================
Iteration 1
Current scale = 1.0568750000000007
Pressure = -5143.457180
Step reduced to 0.005
New scale = 1.0518750000000008
==============================
Iteration 2
Current scale = 1.0518750000000008
Pressure = 7619.518660
Step reduced to 0.0025
New scale = 1.0543750000000007
==============================
Iteration 3
Current scale = 1.0543750000000007
Pressure = -463.074300
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0543750000000007
==============================
Iteration 1
Current scale = 1.0543750000000007
Pressure = -3839.389018
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0543750000000007
==============================
Iteration 1
Current scale = 1.0543750000000007
Pressure = 6440.896680
New scale = 1.0643750000000007
==============================
Iteration 2
Current scale = 1.0643750000000007
Pressure = -27937.066930
Step reduced to 0.005
New scale = 1.0593750000000008
==============================
Iteration 3
Current scale = 1.0593750000000008
Pressure = -20050.763810
New scale = 1.054375000000001
==============================
Iteration 4
Current scale = 1.054375000000001
Pressure = -8258.210503
New scale = 1.049375000000001
==============================
Iteration 5
Current scale = 1.049375000000001
Pressure = 17985.709770
Step reduced to 0.0025
New scale = 1.051875000000001
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/05e3a1bb-4de2-4f1b-9c52-7637fd3bd315/HfB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/05e3a1bb-4de2-4f1b-9c52-7637fd3bd315/HfB2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 7
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 | 2 | 2 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2704.08 K
Uncertainty = 440.09 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2702.3910657461597 441.68218285724112
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 2 2 4
3200 0 4 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: 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: 1.0168750000000004
==============================
Iteration 1
Current scale = 1.0168750000000004
Pressure = 131735.394000
New scale = 1.0268750000000004
==============================
Iteration 2
Current scale = 1.026875000000000Pressure = 76499.247000
New scale = 1.0368750000000004
==============================
Iteration 3
Current scale = 1.0368750000000004
Pressure = 23276.400670
New scale = 1.0468750000000004
==============================
Iteration 4
Current scale = 1.0468750000000004
Pressure = -17864.457427
Step reduced to 0.005
New scale = 1.0418750000000006
==============================
Iteration 5
Current scale = 1.0418750000000006
Pressure = 9809.615140
Step reduced to 0.0025
New scale = 1.0443750000000005
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
2400, 2400, 1
Adaptive temp step = 100
2400
Wrote /data/qhong7/qhong7/sluschi_auto/05e3a1bb-4de2-4f1b-9c52-7637fd3bd315/HfB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/05e3a1bb-4de2-4f1b-9c52-7637fd3bd315/HfB2/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
2000 | 1 | 0 | 1
2400 | 1 | 0 | 1
2800 | 2 | 2 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2746.16 K
Uncertainty = 247.14 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2744.5088868657713 247.97019105475172
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 2 2 4
3200 0 4 4
3600 0 1 1
=== 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 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: 1.0443750000000005
==============================
Iteration 1
Current scale = 1.0443750000000005
Pressure = -7023.492099
Step reduced to 0.005
New scale = 1.0393750000000006
==============================
Iteration 2
Current scale = 1.0393750000000006
Pressure = 18073.528510
Step reduced to 0.0025
New scale = 1.0418750000000006
==============================
Iteration 3
Current scale = 1.0418750000000006
Pressure = 292.643280
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0418750000000006
==============================
Iteration 1
Current scale = 1.0418750000000006
Pressure = 8395.597250
New scale = 1.0518750000000006
==============================
Iteration 2
Current scale = 1.0518750000000006
Pressure = -25928.011940
Step reduced to 0.005
New scale = 1.0468750000000007
==============================
Iteration 3
Current scale = 1.0468750000000007
Pressure = -19211.062540
New scale = 1.0418750000000008
==============================
Iteration 4
Current scale = 1.0418750000000008
Pressure = 8416.689990
Step reduced to 0.0025
New scale = 1.0443750000000007
==============================
Iteration 5
Current scale = 1.0443750000000007
Pressure = 546.222180
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0443750000000007
==============================
Iteration 1
Current scale = 1.0443750000000007
Pressure = -8928.253970
Step reduced to 0.005
New scale = 1.0393750000000008
==============================
Iteration 2
Current scale = 1.0393750000000008
Pressure = 18077.916910
Step reduced to 0.0025
New scale = 1.0418750000000008
==============================
Iteration 3
Current scale = 1.0418750000000008
Pressure = 5259.742612
New scale = 1.0443750000000007
==============================
Iteration 4
Current scale = 1.0443750000000007
Pressure = 1017.837828
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
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Wrote /data/qhong7/qhong7/sluschi_auto/05e3a1bb-4de2-4f1b-9c52-7637fd3bd315/HfB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/05e3a1bb-4de2-4f1b-9c52-7637fd3bd315/HfB2/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 | 3 | 1 | 4
2800 | 2 | 2 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2644.18 K
Uncertainty = 12036.50 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2644.1793546819995 11990.584215097602
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 3 1 4
2800 2 2 4
3200 0 4 4
3600 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
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 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: 1.0168750000000004
==============================
Iteration 1
Current scale = 1.0168750000000004
Pressure = 7433.104540
New scale = 1.0268750000000004
==============================
Iteration 2
Current scale = 1.0268750000000004
Pressure = -30553.267300
Step reduced to 0.005
New scale = 1.0218750000000005
==============================
Iteration 3
Current scale = 1.0218750000000005
Pressure = -6016.644770
New scale = 1.0168750000000006
==============================
Iteration 4
Current scale = 1.0168750000000006
Pressure = 17568.444092
Step reduced to 0.0025
New scale = 1.0193750000000006
==============================
Iteration 5
Current scale = 1.0193750000000006
Pressure = -15910.185700
Step reduced to 0.00125
New scale = 1.0181250000000006
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0181250000000006
==============================
Iteration 1
Current scale = 1.0181250000000006
Pressure = 20788.436700
New scale = 1.0281250000000006
==============================
Iteration 2
Current scale = 1.0281250000000006
Pressure = 19715.676693
New scale = 1.0381250000000006
==============================
Iteration 3
Current scale = 1.0381250000000006
Pressure = -43524.880710
Step reduced to 0.005
New scale = 1.0331250000000007
==============================
Iteration 4
Current scale = 1.0331250000000007
Pressure = -66134.032500
New scale = 1.0281250000000008
==============================
Iteration 5
Current scale = 1.0281250000000008
Pressure = -34658.702700
New scale = 1.023125000000001
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.023125000000001
==============================
Iteration 1
Current scale = 1.023125000000001
Pressure = 8868.006458
New scale = 1.033125000000001
==============================
Iteration 2
Current scale = 1.033125000000001
Pressure = -15939.889900
Step reduced to 0.005
New scale = 1.028125000000001
==============================
Iteration 3
Current scale = 1.028125000000001
Pressure = -13830.244470
New scale = 1.0231250000000012
==============================
Iteration 4
Current scale = 1.0231250000000012
Pressure = -22136.688510
New scale = 1.0181250000000013
==============================
Iteration 5
Current scale = 1.0181250000000013
Pressure = 67945.552400
Step reduced to 0.0025
New scale = 1.0206250000000012
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
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
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
Wrote /data/qhong7/qhong7/sluschi_auto/05e3a1bb-4de2-4f1b-9c52-7637fd3bd315/HfB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/05e3a1bb-4de2-4f1b-9c52-7637fd3bd315/HfB2/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 | 4 | 0 | 4
2400 | 3 | 1 | 4
2800 | 2 | 2 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2724.40 K
Uncertainty = 261.58 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2726.5281708510138 263.94476177025768
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 1 4
2800 2 2 4
3200 0 4 4
3600 0 1 1
current fit
1 2726.5281708510138 263.94476177025768
possibilities:
current fit
1 2726.6555478824075 262.94278729203165
possibilities:
500.00000000000000 2 0 2
1 2726.4910670310892 261.936734173411068789
1000.0000000000000 2 0 2
1 2723.6334955604793 258.04494230829198
1000.0000000000000 2 0 2
1 2725.0114323131747 259.01553881320643
1500.0000000000000 2 0 2
1 2721.1544941709030 243.78291626793541
1500.0000000000000 2 0 2
1 2720.8290435499484 245.23221351726011
2000.0000000000000 8 0 8
1 2717.8941547647332 189.04019028671928
2000.0000000000000 7 1 8
1 2577.4409103222497 9643.0210870440096
2400.0000000000000 6 2 8
1 2732.1928994115119 268.82472641426455
2400.0000000000000 6 2 8
1 2734.0359396450285 270.40407475933551
2800.0000000000000 4 4 8
1 2760.8743122760307 251.26510174148351
2800.0000000000000 3 5 8
1 2648.5303619886899 165.05842351550334
3200.0000000000000 0 8 8
1 2642.7503444518106 143.98053030613028
3200.0000000000000 2 6 8
1 2758.4713632206999 10644.611206565465
3600.0000000000000 0 2 2
1 2691.8811546114039 193.35837028895995
750.00000000000000 4 0 4
1 2724.2375943831144 257.34562983844671
1250.0000000000000 4 0 4
1 2716.6968488512998 234.33557403268875
1750.0000000000000 4 0 4
1 2712.8997097165716 204.89220971290314
2200.0000000000000 3 1 4
1 2770.4792401356458 461.12715885892987
2600.0000000000000 2 2 4
1 2693.0149051354015 226.38154386756568
3000.0000000000000 1 3 4
1 2693.6949203804493 181.62769636485262
3400.0000000000000 0 4 4
1 2655.7463470492439 149.89256381671581
=== 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
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: 2 MD duplicate(s) at 3600.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
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
3600, 3600, 2
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0568750000000007
==============================
Iteration 1
Current scale = 1.0568750000000Pressure = 4633.063440
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/05e3a1bb-4de2-4f1b-9c52-7637fd3bd315/HfB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/05e3a1bb-4de2-4f1b-9c52-7637fd3bd315/HfB2/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1 1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 3 | 1 | 4
2800 | 2 | 2 | 4
3200 | 0 | 4 | 4
3600 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2691.91 K
Uncertainty = 193.16 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2691.3156548723114 193.02498240686768
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 1 4
2800 2 2 4
3200 0 4 4
3600 0 2 2
current fit
1 2691.3156548723114 193.02498240686768
possibilities:
current fit
1 2691.5835205336248 193.79863601461679
possibilities:
500.00000000000000 2 0 2
1 2691.7390742837156 194.44479598535611
1000.0000000000000 2 0 2
1 2690.6829960456412 192.92610780149320
1000.0000000000000 2 0 2
1 2691.6522785477682 192.71755563497896
1500.0000000000000 2 0 2
1 2691.2774700431164 189.39336812118867
1500.0000000000000 2 0 2
1 2692.1737057927185 189.87557123131211
2000.0000000000000 8 0 8
1 2701.0925821984347 165.58999864497954
2000.0000000000000 7 1 8
1 2717.6826411885368 435.65273186529066
2400.0000000000000 6 2 8
1 2690.7583031924141 188.64690133760337
2400.0000000000000 6 2 8
1 2691.1203235879125 187.60971069468977
2800.0000000000000 4 4 8
1 2727.1656852868714 181.12711104558289
2800.0000000000000 3 5 8
1 2641.6873130778990 150.97887203286481
3200.0000000000000 0 8 8
1 2640.3983571376966 140.80920973705153
3200.0000000000000 2 6 8
1 2870.0919924372329 401.64844956152621
3600.0000000000000 0 4 4
1 2669.2810134939391 161.13522797450221
750.00000000000000 4 0 4
1 2691.5595121491647 194.34133130758482
1250.0000000000000 4 0 4
1 2689.2944254385275 186.83143180051113
1750.0000000000000 4 0 4
1 2694.1346990409165 175.72634953935966
2200.0000000000000 3 1 4
1 2669.6995510264246 241.37376922620473
2600.0000000000000 2 2 4
1 2664.4594564284221 170.08312615765368
3000.0000000000000 1 3 4
1 2683.1367021967703 164.75516783749654
3400.0000000000000 0 4 4
1 2652.7480198578878 146.17462712408221
=== 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
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 3600.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
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
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0568750000000007
==============================
Iteration 1
Current scale = 1.0568750000000007
Pressure = 16564.030560
New scale = 1.0668750000000007
==============================
Iteration 2
Current scale = 1.0668750000000007
Pressure = -9228.445570
Step reduced to 0.005
New scale = 1.0618750000000008
==============================
Iteration 3
Current scale = 1.0618750000000008
Pressure = 2721.999551
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0618750000000008
==============================
Iteration 1
Current scale = 1.0618750000000008
Job lease expired while running. Marked failed and abandoned.
Hf1 B2 1.0 3.1326787700000001 -0.0000000000000000 0.0000000000000000 -1.5663398900000001 2.7129798300000001 -0.0000000000000000 0.0000000000000000 0.0000000000000000 3.4792139899999999 Hf B 1 2 direct 0.0000000000000000 0.0000000000000000 -0.0000000000000000 Hf 0.3333330000000000 0.6666670000000000 0.5000000000000000 B 0.6666670000000000 0.3333330000000000 0.5000000000000000 B
No output files have been received yet.