=======================================================================================================
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 = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -12.379365140000001
-9.9272297399999996 10.805673519999999 0.0000000000000000
9.9272297399999996 10.805673519999999 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
12.379 14.674 14.674 85.148 90.000 90.000
In UNIT-cell, number of atoms: 8 12 total: 20
Inverse Matrix is:
0.0000000000000000 -5.0366518464394876E-002 5.0366518464394876E-002
0.0000000000000000 4.6271988421134530E-002 4.6271988421134530E-002
-8.0779586730891098E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 64 96 total: 160
POSCAR_STRCT atoms = 160
Accepted radius = 14 with 160 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps
['Sb', 'O']
elements: ['Sb', 'O']
counts: [64, 96]
solid atom IDs: 1:160
liquid atom IDs: 161:320
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 28311.831700
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 19667.389760
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 11424.622270
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 4143.501090
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 15736.549900
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 8293.227880
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = 4461.699850
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 6976.612800
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 4993.758876
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 10364.182010
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = 8864.394690
New scale = 1.08
==============================
Iteration 3
Current scale = 1.08
Pressure = -261.735260
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 507.78 K
Uncertainty = 8276.12 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8272.4441303668627
500 1 0 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 750.00000000000000 K
750, 750, 1
Adaptive temp step = 100
750
Start running job (temp, id) 750 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 13012.511500
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 6466.159720
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = 1735.892640
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 759.09 K
Uncertainty = 8259.29 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 759.09489150000002 8265.4443187978159
500 1 0 1
750 1 0 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 875.00000000000000 K
875, 875, 1
Adaptive temp step = 100
875
Start running job (temp, id) 875 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 1562.122600
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 1 | 0 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 896.41 K
Uncertainty = 7565.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 896.40593000000001 7558.2584259219411
500 1 0 1
750 1 0 1
875 1 0 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
875, 875, 4
Adaptive temp step = 100
875
Start running job (temp, id) 875 1100 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 2751.137202
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1200 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 3869.127150
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1300 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 2444.513180
Converged!
Now running full trajectory...
Completed!
==============================
1000, 1000, 4
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 4716.694560
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 1834.823950
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 6147.468240
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = -3957.305281
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 3 | 1 | 4
1000 | 2 | 2 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 986.05 K
Uncertainty = 3221.26 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 986.05164799999989 3211.2382493355522
500 1 0 1
750 1 0 1
875 3 1 4
1000 2 2 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 1 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
750, 750, 4
Adaptive temp step = 100
750
Start running job (temp, id) 750 1100 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 3626.060820
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1200 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 188.235180
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1300 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 244.041814
Converged!
Now running full trajectory...
Completed!
==============================
875, 875, 4
Adaptive temp step = 100
875
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
1250, 1250, 1
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = -653.615930
Converged!
Now running full trajectory...
Completed!
==============================
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 16
MT_LMP = 960.5652006520314
STD_LMP = 53.486654369175
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -5.71812417
PBE_energy_eV_per_atom = -5.73222270
N_solid_PBE = 3
SEM_lammps_solid_PBE = 6.66096139e-03 eV/atom
SEM_PBE_solid = 7.24038240e-03 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -5.71004495
PBE_energy_eV_per_atom = -5.72501235
N_liquid_PBE = 13
SEM_lammps_liquid_PBE = 2.33686684e-03 eV/atom
SEM_PBE_liquid = 2.36726502e-03 eV/atom
DH_LMP_raw_PBE = 0.00807921 eV/atom
DH_LMP_PBE = 0.00486760 eV/atom
DH_PBE = 0.00399874 eV/atom
STD_DH_LMP_PBE = 7.05899095e-03 eV/atom
STD_DH_PBE = 7.61755085e-03 eV/atom
COV_DH_PBE_LMP = 5.36254237e-05 (eV/atom)^2
Cp_solid_PBE = 2.52510081e-04 eV/atom/K
Cp_liquid_PBE = 1.51531778e-04 eV/atom/K
Cp_avg_PBE = 2.02020929e-04 eV/atom/K
DeltaT_PBE = 15.90 K
DH_raw_PBE = 0.00721035 eV/atom
MT_PBE = 789.10513964 K
STD_PBE = 374.32034991 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 16
MT_LMP = 960.5652006520314
STD_LMP = 53.486654369175
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -5.71812417
R2SCAN_energy_eV_per_atom = -15.02269971
N_solid_R2SCAN = 3
SEM_lammps_solid_R2SCAN = 6.66096139e-03 eV/atom
SEM_R2SCAN_solid = 7.36989018e-03 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -5.71004495
R2SCAN_energy_eV_per_atom = -15.01330203
N_liquid_R2SCAN = 13
SEM_lammps_liquid_R2SCAN = 2.33686684e-03 eV/atom
SEM_R2SCAN_liquid = 2.49839585e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.00807921 eV/atom
DH_LMP_R2SCAN = 0.00486760 eV/atom
DH_R2SCAN = 0.00618607 eV/atom
STD_DH_LMP_R2SCAN = 7.05899095e-03 eV/atom
STD_DH_R2SCAN = 7.78185473e-03 eV/atom
COV_DH_R2SCAN_LMP = 5.45846558e-05 (eV/atom)^2
Cp_solid_R2SCAN = 2.52510081e-04 eV/atom/K
Cp_liquid_R2SCAN = 1.51531778e-04 eV/atom/K
Cp_avg_R2SCAN = 2.02020929e-04 eV/atom/K
DeltaT_R2SCAN = 15.90 K
DH_raw_R2SCAN = 0.00939768 eV/atom
MT_R2SCAN = 1220.74980419 K
STD_R2SCAN = 306.71752602 K
=== DFT corrections end ===
Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 3 | 1 | 4
875 | 3 | 1 | 4
1000 | 2 | 2 | 4
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 954.91 K
Uncertainty = 2554.35 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 954.91348199999993 2570.1463227165827
500 1 0 1
750 3 1 4
875 3 1 4
1000 2 2 4
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 1 MD duplicate(s) at 1125.0000000000000 K
next job: 1 MD duplicate(s) at 625.00000000000000 K
625, 625, 1
Adaptive temp step = 100
625
Start running job (temp, id) 625 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = -4388.547597
Converged!
Now running full trajectory...
Completed!
==============================
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 1
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1000 ...
Using closest available scale or default: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 2524.020804
Converged!
Now running full trajectory...
Completed!
==============================
625, 625, 1
Adaptive temp step = 100
625
Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 1 | 0 | 1
750 | 3 | 1 | 4
875 | 3 | 1 | 4
1000 | 2 | 2 | 4
1125 | 1 | 0 | 1
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1009.98 K
Uncertainty = 2701.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1009.9797120000002 2697.2746308128831
500 1 0 1
625 1 0 1
750 3 1 4
875 3 1 4
1000 2 2 4
1125 1 0 1
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
625, 625, 4
Adaptive temp step = 100
625
Start running job (temp, id) 625 1100 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = -3145.200697
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1200 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = -3630.791812
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1300 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = -1597.966270
Converged!
Now running full trajectory...
Completed!
==============================
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 2248.210438
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 1475.047690
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 4373.406000
Converged!
Now running full trajectory...
Completed!
==============================
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 2892.264680
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 5263.399880
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = -520.461870
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = -2287.065020
Converged!
Now running full trajectory...
Completed!
==============================
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/summary.out
Collected 27 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 3 | 1 | 4
875 | 3 | 1 | 4
1000 | 2 | 2 | 4
1125 | 1 | 3 | 4
1250 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 960.26 K
Uncertainty = 90.97 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 960.47074752636001 90.949836132388882
500 1 0 1
625 4 0 4
750 3 1 4
875 3 1 4
1000 2 2 4
1125 1 3 4
1250 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 960.47074752636001 90.949836132388882
possibilities:
current fit
1 960.90041332377643 91.095178309762829
possibilities:
500.00000000000000 2 0 2
1 960.39038198973878 88.813659550948714
625.00000000000000 8 0 8
1 963.69098041076882 79.556023580046045
625.00000000000000 7 1 8
1 963.78088889099399 156.54192555025969
750.00000000000000 6 2 8
1 954.86721462094476 95.837275675647518
750.00000000000000 7 1 8
1 975.46072830859111 75.394554346882003
875.00000000000000 6 2 8
1 975.29864029774387 86.435132980475615
875.00000000000000 5 3 8
1 943.60130089406982 84.827690018089257
1000.0000000000000 4 4 8
1 969.16088511554483 85.848120513340149
1000.0000000000000 4 4 8
1 969.78082726619596 85.668719583017193
1125.0000000000000 2 6 8
1 952.72229115695563 76.662254936052562
1125.0000000000000 2 6 8
1 952.35067636990277 77.053584076421402
1250.0000000000000 0 8 8
1 935.47238776500990 65.411971870855368
1250.0000000000000 1 7 8
1 964.32411789424953 84.887731460649164
1500.0000000000000 0 2 2
1 953.63401284701501 80.967931123751569
1500.0000000000000 0 2 2
1 953.60997350060825 80.678210213907775
2000.0000000000000 0 2 2
1 955.80123466084240 82.522792583174208
562.50000000000000 4 0 4
1 962.11501519402873 82.474997672646225
687.50000000000000 3 1 4
1 953.48584168206696 114.50025734345040
812.50000000000000 3 1 4
1 962.98985119232657 88.452868311890526
937.50000000000000 2 2 4
1 956.29895110488553 82.300831050171325
1062.5000000000000 1 3 4
1 945.33002423234598 73.715799903193258
1187.5000000000000 0 4 4
1 930.94829516534026 64.508848130862717
1375.0000000000000 0 4 4
1 939.86773075864119 67.338303750206691
1750.0000000000000 0 4 4
1 947.14270390062495 71.688775904003407
=== Find next job to run ===
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 2 MD duplicate(s) at 1500.0000000000000 K
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1500, 1500, 2
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 9832.249440
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = 2690.758679
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/summary.out
Collected 28 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 14
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 3 | 1 | 4
875 | 3 | 1 | 4
1000 | 2 | 2 | 4
1125 | 1 | 3 | 4
1250 | 0 | 4 | 4
1500 | 0 | 2 | 2
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 954.14 K
Uncertainty = 80.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 953.59074462371450 80.880098641883009
500 1 0 1
625 4 0 4
750 3 1 4
875 3 1 4
1000 2 2 4
1125 1 3 4
1250 0 4 4
1500 0 2 2
2000 0 1 1
current fit
1 953.59074462371450 80.880098641883009
possibilities:
current fit
1 953.61900938257577 81.220993462730533
possibilities:
500.00000000000000 2 0 2
1 954.13522680578774 79.658204847667747
625.00000000000000 8 0 8
1 958.81662092745455 73.444809763590143
625.00000000000000 7 1 8
1 939.59323203457041 114.08325735020597
750.00000000000000 6 2 8
1 945.62282548363646 82.900841469374470
750.00000000000000 7 1 8
1 970.17994917197643 69.745060842809863
875.00000000000000 6 2 8
1 967.08936645911831 75.144684378075794
875.00000000000000 5 3 8
1 937.36790379686806 75.173269075206150
1000.0000000000000 4 4 8
1 962.84291246739747 76.071698537573184
1000.0000000000000 4 4 8
1 963.11529143022506 76.038352942530892
1125.0000000000000 2 6 8
1 949.59410190048220 72.345779973632716
1125.0000000000000 2 6 8
1 949.53760561788147 72.439480442103758
1250.0000000000000 0 8 8
1 933.74368580838154 64.026722530226380
1250.0000000000000 1 7 8
1 959.14078250085299 79.350524360034598
1500.0000000000000 0 4 4
1 945.93589817833151 71.949945887295982
1500.0000000000000 0 4 4
1 946.02738112857696 71.610431553676051
2000.0000000000000 0 2 2
1 951.00267905892088 77.172695323559807
562.50000000000000 4 0 4
1 955.92728533386423 75.608264384257055
687.50000000000000 3 1 4
1 939.45726349567155 93.718774040183376
812.50000000000000 3 1 4
1 954.00427466666167 76.468947017300152
937.50000000000000 2 2 4
1 950.29895858736904 73.137102433996660
1062.5000000000000 1 3 4
1 941.91401077194723 69.269235814207136
1187.5000000000000 0 4 4
1 929.35069911130529 63.073403253900700
1375.0000000000000 0 4 4
1 938.36633748457371 65.801453939599469
1750.0000000000000 0 4 4
1 944.66790380901750 69.558477176195296
=== Find next job to run ===
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp ste100
1000
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1500, 1500, 4
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 1665.974609
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 668.825480
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/summary.out
Collected 30 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 16
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 3 | 1 | 4
875 | 3 | 1 | 4
1000 | 2 | 2 | 4
1125 | 1 | 3 | 4
1250 | 0 | 4 | 4
1500 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 945.94 K
Uncertainty = 72.04 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 945.68482312539743 71.851443130467146
500 1 0 1
625 4 0 4
750 3 1 4
875 3 1 4
1000 2 2 4
1125 1 3 4
1250 0 4 4
1500 0 4 4
2000 0 1 1
current fit
1 945.68482312539743 71.851443130467146
possibilities:
current fit
1 945.94428708536441 71.620763483217701
possibilities:
500.00000000000000 2 0 2
1 946.05460218166900 71.158020295739846
625.00000000000000 8 0 8
1 951.83453505038665 66.846870590071447
625.00000000000000 7 1 8
1 919.00250138373394 87.388862818099085
750.00000000000000 6 2 8
1 934.23925549291118 70.863460317008929
750.00000000000000 7 1 8
1 963.25155117685119 63.273574251434894
875.00000000000000 6 2 8
1 958.66813791550999 65.189380472062069
875.00000000000000 5 3 8
1 929.77054917151509 65.678623537409294
1000.0000000000000 4 4 8
1 956.04160980773520 67.078266811512862
1000.0000000000000 4 4 8
1 956.38393229569624 67.284365819665084
1125.0000000000000 2 6 8
1 945.29548576029833 67.304543797005536
1125.0000000000000 2 6 8
1 945.27052538366752 67.336250028450536
1250.0000000000000 0 8 8
1 931.29390075861124 61.763050526650687
1250.0000000000000 1 7 8
1 953.02158974847362 72.795481221019173
1500.0000000000000 0 8 8
1 938.74508480180998 64.512550547235151
1500.0000000000000 0 8 8
1 938.67480017340904 64.508804346400666
2000.0000000000000 0 2 2
1 944.78487845691757 70.269503845211872
562.50000000000000 4 0 4
1 948.68667469876868 68.310341009768152
687.50000000000000 3 1 4
1 925.71507719322437 77.898109085349404
812.50000000000000 3 1 4
1 945.20661610883280 66.828310868529059
937.50000000000000 2 2 4
1 943.95692590581939 65.061067362224321
1062.5000000000000 1 3 4
1 938.43889556142869 64.528262639348469
1187.5000000000000 0 4 4
1 927.98482836462722 60.733307162685605
1375.0000000000000 0 4 4
1 935.88545601783756 63.162047602036729
1750.0000000000000 0 4 4
1 940.82885726522420 66.118455039905271
=== Find next job to run ===
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1187.5000000000000 K
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1187, 1187, 4
Adaptive temp step = 100
1187
Start running job (temp, id) 1187 1000 ...
Using closest available scale or default: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 2949.403440
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1187 1100 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 2888.473030
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1187 1200 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 3338.538370
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1187 1300 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 3727.098310
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/summary.out
Collected 34 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 19
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 3 | 1 | 4
875 | 3 | 1 | 4
1000 | 2 | 2 | 4
1125 | 1 | 3 | 4
1187 | 1 | 3 | 4
1250 | 0 | 4 | 4
1500 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 949.82 K
Uncertainty = 70.27 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 950.31253720753716 69.721264176580235
500 1 0 1
625 4 0 4
750 3 1 4
875 3 1 4
1000 2 2 4
1125 1 3 4
1187 1 3 4
1250 0 4 4
1500 0 4 4
2000 0 1 1
current fit
1 950.31253720753716 69.721264176580235
possibilities:
current fit
1 950.15723373241815 69.877406772093948
possibilities:
500.00000000000000 2 0 2
1 950.40153854191055 69.423070368768720
625.00000000000000 8 0 8
1 957.08204745242824 64.631728397616740
625.00000000000000 7 1 8
1 918.37592517410485 80.819196022826915
750.00000000000000 6 2 8
1 937.74705350657030 67.909582287863572
750.00000000000000 7 1 8
1 969.50698347165178 60.679976153184249
875.00000000000000 6 2 8
1 961.77411547837733 62.604759234869007
875.00000000000000 5 3 8
1 933.75596020005594 65.140587363824451
1000.0000000000000 4 4 8
1 957.99306167782197 65.474075837367039
1000.0000000000000 4 4 8
1 958.04507671071690 65.347082695745840
1125.0000000000000 2 6 8
1 948.05517543190558 66.400543538210925
1125.0000000000000 3 5 8
1 971.43238959072119 72.588045605634747
1187.0000000000000 2 6 8
1 952.68729663119439 68.546884777497951
1187.0000000000000 1 7 8
1 933.85872857472543 61.749990119055056
1250.0000000000000 0 8 8
1 938.04772753338659 62.573079242714606
1250.0000000000000 1 7 8
1 955.03692314710884 70.470009317950655
1500.0000000000000 0 8 8
1 944.75244652351932 64.458996744924860
1500.0000000000000 0 8 8
1 944.76447404159728 64.440013981723013
2000.0000000000000 0 2 2
1 949.24579722532792 68.726640842043835
562.50000000000000 4 0 4
1 954.25475070885807 66.740785821625479
687.50000000000000 3 1 4
1 927.43373089325507 73.153696927560063
812.50000000000000 3 1 4
1 949.73182395136018 64.346789923730611
937.50000000000000 2 2 4
1 946.88444782093575 63.786129868530374
1062.5000000000000 1 3 4
1 941.67992185957701 64.558056773030245
1156.0000000000000 1 3 4
1 950.73788365750033 67.439369612377135
1218.5000000000000 0 4 4
1 935.75520307057445 62.259883491172793
1375.0000000000000 0 4 4
1 942.47576422217207 63.656905048241221
1750.0000000000000 0 4 4
1 947.02223967437146 65.742370294598459
=== Find next job to run ===
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1187.0000000000000 K
next job: 4 MD duplicate(s) at 1187.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 8 MD duplicate(s) at 750.00000000000000 K
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
1125, 1125, 4
Adaptive temp step = 100
1125
1187, 1187, 4
Adaptive temp step = 100
1187
1187, 1187, 4
Adaptive temp step = 100
1187
1250, 1250, 4
Adaptive temp step = 100
1250
750, 750, 8
Adaptive temp step = 100
750
Start running job (temp, id) 750 1400 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 3755.519460
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1500 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 4514.751300
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1600 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 613.890771
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1700 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 3012.300171
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/summary.out
Collected 38 folders
Wrote phase_pred.csv
Label counts:
solid = 19
liquid = 19
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 7 | 1 | 8
875 | 3 | 1 | 4
1000 | 2 | 2 | 4
1125 | 1 | 3 | 4
1187 | 1 | 3 | 4
1250 | 0 | 4 | 4
1500 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 969.42 K
Uncertainty = 60.94 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 969.35818457582388 60.791830997107155
500 1 0 1
625 4 0 4
750 7 1 8
875 3 1 4
1000 2 2 4
1125 1 3 4
1187 1 3 4
1250 0 4 4
1500 0 4 4
2000 0 1 1
current fit
1 969.35818457582388 60.791830997107155
possibilities:
current fit
1 969.25608804388389 60.874440616783779
possibilities:
500.00000000000000 2 0 2
1 969.40853763417113 60.563477828457394
625.00000000000000 8 0 8
1 972.07034282966742 58.727508241235078
625.00000000000000 7 1 8
1 945.52802496887853 72.081823815898346
750.00000000000000 14 2 16
1 966.77832032677884 57.708830999746816
750.00000000000000 14 2 16
1 966.83576861027359 57.871790474881792
875.00000000000000 6 2 8
1 974.54149226409095 56.383566412466791
875.00000000000000 5 3 8
1 951.66841624876599 56.854735092530994
1000.0000000000000 4 4 8
1 974.51623121268722 56.344932083313317
1000.0000000000000 4 4 8
1 974.85077090455070 56.518229077473343
1125.0000000000000 2 6 8
1 968.10502777615682 56.748166463248467
1125.0000000000000 3 5 8
1 990.61191265053014 62.281621896994956
1187.0000000000000 2 6 8
1 972.77062669377426 58.711636791250314
1187.0000000000000 1 7 8
1 952.86851040775741 53.168140255677649
1250.0000000000000 0 8 8
1 956.52010916753591 54.042661662605965
1250.0000000000000 1 7 8
1 976.42049070494670 61.101916424589056
1500.0000000000000 0 8 8
1 963.62358174164308 56.419962230639733
1500.0000000000000 0 8 8
1 963.24221134133461 56.237421780985841
2000.0000000000000 0 2 2
1 968.39797557704424 59.735164697052909
562.50000000000000 4 0 4
1 971.05610790510286 59.656757934543727
687.50000000000000 3 1 4
1 949.40747549558978 66.031870961103579
812.50000000000000 3 1 4
1 964.18690644720596 58.387323774237984
937.50000000000000 2 2 4
1 963.34208735145648 55.534183738184012
1062.5000000000000 1 3 4
1 961.23814824131932 54.925706317140559
1156.0000000000000 1 3 4
1 970.45115563187403 57.831824508470248
1218.5000000000000 0 4 4
1 954.66002875449738 53.821118186362774
1375.0000000000000 0 4 4
1 961.02176058529687 55.400377350314848
1750.0000000000000 0 4 4
1 966.00514426627899 57.739428056705869
=== Find next job to run ===
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1187.0000000000000 K
next job: 4 MD duplicate(s) at 1187.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 8 MD duplicate(s) at 1187.0000000000000 K
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
1125, 1125, 4
Adaptive temp step = 100
1125
1187, 1187, 4
Adaptive temp step = 100
1187
1187, 1187, 4
Adaptive temp step = 100
1187
1250, 1250, 4
Adaptive temp step = 100
1250
1187, 1187, 8
Adaptive temp step = 100
1187
Start running job (temp, id) 1187 1400 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 2398.060609
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1187 1500 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 2167.207370
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1187 1600 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 3050.175290
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1187 1700 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 4208.661940
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/summary.out
Collected 42 folders
Wrote phase_pred.csv
Label counts:
solid = 20
liquid = 22
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 7 | 1 | 8
875 | 3 | 1 | 4
1000 | 2 | 2 | 4
1125 | 1 | 3 | 4
1187 | 2 | 6 | 8
1250 | 0 | 4 | 4
1500 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 973.16 K
Uncertainty = 58.87 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 972.78036092676575 59.115338132510118
500 1 0 1
625 4 0 4
750 7 1 8
875 3 1 4
1000 2 2 4
1125 1 3 4
1187 2 6 8
1250 0 4 4
1500 0 4 4
2000 0 1 1
current fit
1 972.78036092676575 59.115338132510118
possibilities:
current fit
1 973.05180587713050 58.684734596607861
possibilities:
500.00000000000000 2 0 2
1 973.21912632177623 58.731944276693433
625.00000000000000 8 0 8
1 976.35781381785898 56.568821187547314
625.00000000000000 7 1 8
1 945.02832070973250 67.638011568638376
750.00000000000000 14 2 16
1 970.01264644579919 54.862736980099200
750.00000000000000 14 2 16
1 970.30953127427608 55.036697041985150
875.00000000000000 6 2 8
1 977.59612742166030 54.342396639884953
875.00000000000000 5 3 8
1 955.09912079284106 55.406447495844901
1000.0000000000000 4 4 8
1 976.65572069423229 54.771157643783361
1000.0000000000000 4 4 8
1 976.44126720429631 54.853198994867590
1125.0000000000000 2 6 8
1 970.86690330033537 55.771625750573655
1125.0000000000000 3 5 8
1 990.53413666446534 59.526164341749855
1187.0000000000000 4 12 16
1 976.64003035006408 55.942020982852355
1187.0000000000000 2 14 16
1 948.73411898703125 49.568980303161332
1250.0000000000000 0 8 8
1 961.58930318409159 53.571569578463013
1250.0000000000000 1 7 8
1 978.23190986956581 58.666701153558364
1500.0000000000000 0 8 8
1 968.26442183275969 55.596477425164359
1500.0000000000000 0 8 8
1 968.46324115792470 55.553043174605435
2000.0000000000000 0 2 2
1 972.53770092082652 58.497249716997558
562.50000000000000 4 0 4
1 974.71658878059714 57.640369762133474
687.50000000000000 3 1 4
1 951.48074602182839 62.945190512146176
812.50000000000000 3 1 4
1 967.63874571548831 56.029986915799071
937.50000000000000 2 2 4
1 966.62322879295618 54.242208079691927
1062.5000000000000 1 3 4
1 964.73381972853736 54.496093067089745
1156.0000000000000 1 3 4
1 973.40457147402060 56.419171838464457
1218.5000000000000 0 4 4
1 960.54143988597934 53.214113466962701
1375.0000000000000 0 4 4
1 966.26515310812454 54.660325734570272
1750.0000000000000 0 4 4
1 970.21618870809118 56.517799220021764
=== Find next job to run ===
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1187.0000000000000 K
next job: 4 MD duplicate(s) at 1187.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1218.5000000000000 K
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
1125, 1125, 4
Adaptive temp step = 100
1125
1187, 1187, 4
Adaptive temp step = 100
1187
1187, 1187, 4
Adaptive temp step = 100
1187
1250, 1250, 4
Adaptive temp step = 100
1250
1218, 1218, 4
Adaptive temp step = 100
1218
Start running job (temp, id) 1218 1000 ...
Using closest available scale or default: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 2596.554025
Converged!
Now running full trajectory..Completed!
==============================
Start running job (temp, id) 1218 1100 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = -1111.180160
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1218 1200 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 3178.641550
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1218 1300 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 4699.157630
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/summary.out
Collected 46 folders
Wrote phase_pred.csv
Label counts:
solid = 20
liquid = 26
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 7 | 1 | 8
875 | 3 | 1 | 4
1000 | 2 | 2 | 4
1125 | 1 | 3 | 4
1187 | 2 | 6 | 8
1218 | 0 | 4 | 4
1250 | 0 | 4 | 4
1500 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 960.40 K
Uncertainty = 53.54 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 960.56042900740908 53.392164465909140
500 1 0 1
625 4 0 4
750 7 1 8
875 3 1 4
1000 2 2 4
1125 1 3 4
1187 2 6 8
1218 0 4 4
1250 0 4 4
1500 0 4 4
2000 0 1 1
current fit
1 960.56042900740908 53.392164465909140
possibilities:
current fit
1 960.27379672801317 53.285826753150332
possibilities:
MP accuracy achieved. Stopping code...
summary.out
======================================================================================================================================================
folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg
------ ---------------- ---------------- ----------- ------------------- ------------ ------------ ---------- ------------------ ------
1000/1 -5.753163 0.127652 990.651068 22.393515 5004.706670 0.00000053 up 4.270e-06 P1 (1)
1000/2 -5.746088 0.128632 998.261555 22.142565 4202.975248 -0.00000027 down 5.770e-06 P1 (1)
1000/3 -5.757523 0.127470 989.243371 22.423942 4182.242430 -0.00000181 down 9.810e-07 P1 (1)
1000/4 -5.751624 0.128325 995.876960 22.817100 4581.488282 0.00000032 up 2.210e-06 P1 (1)
1125/1 -5.726847 0.142758 1107.888700 22.823838 6786.362930 -0.00000203 down 1.670e-06 P1 (1)
1125/2 -5.725078 0.144341 1120.168635 22.795497 6474.402245 -0.00000074 down 4.860e-06 P1 (1)
1125/3 -5.718701 0.143818 1116.108515 22.752996 7980.697015 0.00000014 up 5.900e-06 P1 (1)
1125/4 -5.722195 0.143898 1116.731245 22.863614 7111.191859 -0.00000019 down 1.030e-05 P1 (1)
1187/1 -5.718516 0.154355 1197.882340 22.667232 7415.023218 -0.00000072 down 7.420e-06 P1 (1)
1187/2 -5.705142 0.153162 1188.626705 22.894023 6525.036286 0.00000047 up 8.150e-06 P1 (1)
1187/3 -5.720930 0.152107 1180.441550 22.885192 7797.732476 -0.00000111 down 2.930e-06 P1 (1)
1187/4 -5.707358 0.151356 1174.613005 22.926638 8982.823320 -0.00000062 down 7.620e-06 P1 (1)
1187/5 -5.712137 0.153996 1195.101635 22.950812 7371.850755 -0.00000221 down 1.200e-05 P1 (1)
1187/6 -5.711260 0.151540 1176.041755 22.587733 6283.195822 0.00000042 up 7.750e-07 P1 (1)
1187/7 -5.711275 0.151976 1179.426545 22.952208 7153.664110 -0.00000096 down 7.160e-06 P1 (1)
1187/8 -5.703125 0.153548 1191.619315 22.842878 7818.960281 0.00000057 up 1.090e-05 P1 (1)
1218/1 -5.701331 0.156048 1211.023130 22.712560 6963.963127 0.00000015 up 1.840e-05 P1 (1)
1218/2 -5.697889 0.156679 1215.917810 22.827602 6167.253900 0.00000031 up 1.430e-05 P1 (1)
1218/3 -5.706515 0.155340 1205.527045 22.897161 6563.243002 -0.00000254 down 1.280e-05 P1 (1)
1218/4 -5.708490 0.156811 1216.943055 22.772174 9830.107945 0.00000006 up 1.360e-05 P1 (1)
1250/1 -5.696991 0.160086 1242.365200 22.996945 6842.163815 -0.00000071 down 1.150e-05 P1 (1)
1250/2 -5.691367 0.161130 1250.464020 22.785561 8715.710741 0.00000015 up 1.290e-05 P1 (1)
1250/3 -5.696784 0.161117 1250.360580 23.265896 7715.432875 -0.00000106 down 1.270e-05 P1 (1)
1250/4 -5.693668 0.161832 1255.911085 23.265074 8510.613580 0.00000068 up 4.290e-06 P1 (1)
1500/1 -5.632461 0.192729 1495.689000 22.627529 8317.077225 -0.00000097 down 3.240e-05 P1 (1)
1500/2 -5.645662 0.193391 1500.830030 23.143784 7999.490035 -0.00000280 down 1.890e-05 P1 (1)
1500/3 -5.645369 0.192441 1493.456575 23.118760 8584.906887 -0.00000169 down 1.390e-05 P1 (1)
1500/4 -5.650638 0.193474 1501.468235 23.150431 6126.352392 -0.00000312 down 2.520e-05 P1 (1)
2000/1 -5.528879 0.258855 2008.870735 23.416248 7324.232810 0.00000096 up 6.470e-05 P1 (1)
500/1 -5.853390 0.064078 497.280729 20.072196 -2440.092962 0.00000014 up 2.200e-07 P1 (1)
625/1 -5.818726 0.079329 615.638514 21.132575 -645.934893 0.00000019 up 2.870e-07 P1 (1)
625/2 -5.820087 0.080742 626.605500 21.068500 763.272972 -0.00000022 down 5.780e-07 P1 (1)
625/3 -5.818183 0.080343 623.505992 21.739223 1547.366322 -0.00000097 down 1.490e-06 P1 (1)
625/4 -5.813758 0.080035 621.119167 21.823661 215.251361 -0.00000032 down 2.380e-06 P1 (1)
750/1 -5.796402 0.097738 758.506110 21.921543 2231.689437 -0.00000006 down 1.180e-06 P1 (1)
750/2 -5.795810 0.096882 751.858182 22.019575 2745.683088 -0.00000135 down 3.680e-06 P1 (1)
750/3 -5.799165 0.095955 744.665372 22.065115 2376.517810 -0.00000069 down 9.190e-07 P1 (1)
750/4 -5.792210 0.095181 738.663702 22.222326 3036.417402 -0.00000078 down 2.260e-06 P1 (1)
750/5 -5.796729 0.097120 753.709534 22.026376 2711.420324 -0.00000070 down 1.190e-06 P1 (1)
750/6 -5.793203 0.096711 750.534225 22.192519 279.763488 -0.00000117 down 7.800e-07 P1 (1)
750/7 -5.791320 0.097704 758.241207 22.174756 2106.411304 -0.00000054 down 2.250e-06 P1 (1)
750/8 -5.793913 0.096356 747.779677 22.446225 1673.553632 -0.00000115 down 2.880e-06 P1 (1)
875/1 -5.778302 0.114315 887.154910 22.071626 4012.637827 -0.00000146 down 2.750e-06 P1 (1)
875/2 -5.772156 0.112123 870.142618 22.130523 5072.390731 -0.00000026 down 1.300e-07 P1 (1)
875/3 -5.769511 0.113574 881.397852 22.198346 3741.886233 -0.00000006 down 2.970e-06 P1 (1)
875/4 -5.773202 0.113588 881.506689 22.016809 3097.022872 -0.00000010 down 3.440e-06 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/summary.out
Collected 46 folders
Wrote phase_pred.csv
Label counts:
solid = 20
liquid = 26
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 7 | 1 | 8
875 | 3 | 1 | 4
1000 | 2 | 2 | 4
1125 | 1 | 3 | 4
1187 | 2 | 6 | 8
1218 | 0 | 4 | 4
1250 | 0 | 4 | 4
1500 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 960.57 K
Uncertainty = 53.49 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/cost_table.out
Collected 105 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 46
Total log files (incl. subruns) = 105
Total wall time = 4:30:37
Total seconds = 16237
Total GPU hours = 4.51
====================================
Job lease expired while running. Marked failed and abandoned.
Sb8 O12 1.0 4.9636148699999998 0.0000000000000000 0.0000000000000000 0.0000000000000000 5.4028367599999996 0.0000000000000000 0.0000000000000000 0.0000000000000000 12.3793651400000009 Sb O 8 12 direct 0.9585259000000000 0.8222415800000000 0.8726104300000000 Sb 0.4585259000000000 0.6777584200000000 0.1273895700000000 Sb 0.5414741000000000 0.8222415800000000 0.6273895700000000 Sb 0.0414741000000000 0.6777584200000000 0.3726104300000000 Sb 0.0414741000000000 0.1777584200000000 0.1273895700000000 Sb 0.5414741000000000 0.3222415800000000 0.8726104300000000 Sb 0.4585259000000000 0.1777584200000000 0.3726104300000000 Sb 0.9585259000000000 0.3222415800000000 0.6273895700000000 Sb 0.7500000000000000 0.9846675400000000 0.7500000000000000 O 0.2500000000000000 0.5153324600000000 0.2500000000000000 O 0.2500000000000000 0.0153324600000000 0.2500000000000000 O 0.7500000000000000 0.4846675400000000 0.7500000000000000 O 0.8508575300000000 0.1475080200000000 0.9420083900000000 O 0.3508575300000000 0.3524919800000000 0.0579916100000000 O 0.6491424700000000 0.1475080200000000 0.5579916100000000 O 0.1491424700000000 0.3524919800000000 0.4420083900000000 O 0.1491424700000000 0.8524919800000000 0.0579916100000000 O 0.6491424700000000 0.6475080200000000 0.9420083900000000 O 0.3508575300000000 0.8524919800000000 0.4420083900000000 O 0.8508575300000000 0.6475080200000000 0.5579916100000000 O
No output files have been received yet.