Melting Temperature Fit
Download MPFit Figure
=======================================================================================================
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)
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Generating solid with radius = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
8.2420989999999996 -5.4215400000000002 8.5499860000000005
8.2420989999999996 13.044764000000001 0.0000000000000000
-8.2420989999999996 7.6232240000000004 8.5499860000000005
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
13.055 15.430 14.112 81.680 101.319 90.794
In UNIT-cell, number of atoms: 8 8 12 total: 28
Inverse Matrix is:
4.0442772324541763E-002 4.0442772324541763E-002 -4.0442772324541763E-002
-2.5553036707550502E-002 5.1106073415101004E-002 2.5553036707550502E-002
6.1769674948615502E-002 -6.5800940575138486E-003 5.5189580891101653E-002
In SUPER-cell, number of atoms: 48 48 72 total: 168
POSCAR_STRCT atoms = 168
Accepted radius = 14 with 168 atoms
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/data/qhong7/qhong7/sluschi_auto/08cb2b5b-5fc8-4680-a002-98bf125d001c/Na8S8O12/Dir_lammps
['Na', 'S', 'O']
elements: ['Na', 'S', 'O']
counts: [48, 48, 72]
solid atom IDs: 1:168
liquid atom IDs: 169:336
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 19340.154200
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 12894.138350
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 5939.645965
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = -264.629487
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 = 13848.208000
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 6851.264810
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = 7489.706300
New scale = 1.06
==============================
Iteration 4
Current scale = 1.06
Pressure = 3201.690850
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 12232.793500
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = 8576.027860
New scale = 1.08
==============================
Iteration 3
Current scale = 1.08
Pressure = 2729.088095
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 15248.388200
New scale = 1.09
==============================
Iteration 2
Current scale = 1.09
Pressure = 9423.521780
New scale = 1.1
==============================
Iteration 3
Current scale = 1.1
Pressure = 5035.856860
New scale = 1.11
==============================
Iteration 4
Current scale = 1.11
Pressure = 4895.871240
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/08cb2b5b-5fc8-4680-a002-98bf125d001c/Na8S8O12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/08cb2b5b-5fc8-4680-a002-98bf125d001c/Na8S8O12/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 = 8274.64 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8265.4980121972440
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 = 7558.952410
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 3122.414900
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/08cb2b5b-5fc8-4680-a002-98bf125d001c/Na8S8O12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/08cb2b5b-5fc8-4680-a002-98bf125d001c/Na8S8O12/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 506.77 K
Uncertainty = 3017.15 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 506.76979158600000 3022.0011975869547
500 1 0 1
750 0 1 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 625.00000000000000 K
625, 625, 1
Adaptive temp step = 100
625
Start running job (temp, id) 625 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -1437.915482
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/08cb2b5b-5fc8-4680-a002-98bf125d001c/Na8S8O12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/08cb2b5b-5fc8-4680-a002-98bf125d001c/Na8S8O12/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 0 | 1 | 1
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 507.08 K
Uncertainty = 2212.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.07956951500006 2217.5885237138391
500 1 0 1
625 0 1 1
750 0 1 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 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
500, 500, 4
Adaptive temp step = 100
500
Start running job (temp, id) 500 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -3589.179930
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -1838.397720
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -962.447178
Converged!
Now running full trajectory...
Completed!
==============================
625, 625, 4
Adaptive temp step = 100
625
Start running job (temp, id) 625 1100 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 260.282098
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1200 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -459.159790
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1300 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -98.126573
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/08cb2b5b-5fc8-4680-a002-98bf125d001c/Na8S8O12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/08cb2b5b-5fc8-4680-a002-98bf125d001c/Na8S8O12/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 4 | 0 | 4
625 | 1 | 3 | 4
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 608.35 K
Uncertainty = 61.07 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 608.55026034967341 61.404371797489894
500 4 0 4
625 1 3 4
750 0 1 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 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
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 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
Start running job (temp, id) 750 1100 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 2869.560503
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1200 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 2333.928470
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1300 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 3062.714970
Converged!
Now running full trajectory...
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 585.2333679106573
STD_LMP = 38.8187442214613
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -5.02767091
PBE_energy_eV_per_atom = -5.02315924
N_solid_PBE = 8
SEM_lammps_solid_PBE = 7.78017095e-04 eV/atom
SEM_PBE_solid = 1.31217081e-03 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -5.00518341
PBE_energy_eV_per_atom = -4.99789270
N_liquid_PBE = 4
SEM_lammps_liquid_PBE = 5.54792311e-04 eV/atom
SEM_PBE_liquid = 1.75198202e-03 eV/atom
DH_LMP_raw_PBE = 0.02248750 eV/atom
DH_LMP_PBE = -0.00375677 eV/atom
DH_PBE = -0.00097773 eV/atom
STD_DH_LMP_PBE = 9.55565335e-04 eV/atom
STD_DH_PBE = 2.18888858e-03 eV/atom
COV_DH_PBE_LMP = 5.35493754e-07 (eV/atom)^2
Cp_solid_PBE = 3.45546259e-04 eV/atom/K
Cp_liquid_PBE = 3.26307143e-04 eV/atom/K
Cp_avg_PBE = 3.35926701e-04 eV/atom/K
DeltaT_PBE = 78.12 K
DH_raw_PBE = 0.02526654 eV/atom
MT_PBE = 152.31168141 K
STD_PBE = 333.33296527 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 585.2333679106573
STD_LMP = 38.8187442214613
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -5.02767091
R2SCAN_energy_eV_per_atom = -7.33718094
N_solid_R2SCAN = 8
SEM_lammps_solid_R2SCAN = 7.78017095e-04 eV/atom
SEM_R2SCAN_solid = 2.71913199e-03 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -5.00518341
R2SCAN_energy_eV_per_atom = -7.30555641
N_liquid_R2SCAN = 4
SEM_lammps_liquid_R2SCAN = 5.54792311e-04 eV/atom
SEM_R2SCAN_liquid = 4.32047590e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.02248750 eV/atom
DH_LMP_R2SCAN = -0.00375677 eV/atom
DH_R2SCAN = 0.00538025 eV/atom
STD_DH_LMP_R2SCAN = 9.55565335e-04 eV/atom
STD_DH_R2SCAN = 5.10491829e-03 eV/atom
COV_DH_R2SCAN_LMP = -1.15906019e-07 (eV/atom)^2
Cp_solid_R2SCAN = 3.45546259e-04 eV/atom/K
Cp_liquid_R2SCAN = 3.26307143e-04 eV/atom/K
Cp_avg_R2SCAN = 3.35926701e-04 eV/atom/K
DeltaT_R2SCAN = 78.12 K
DH_raw_R2SCAN = 0.03162453 eV/atom
MT_R2SCAN = -838.14062491 K
STD_R2SCAN = 820.30684802 K
=== DFT corrections end ===
Completed!
==============================
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
Wrote /data/qhong7/qhong7/sluschi_auto/08cb2b5b-5fc8-4680-a002-98bf125d001c/Na8S8O12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/08cb2b5b-5fc8-4680-a002-98bf125d001c/Na8S8O12/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 4 | 0 | 4
625 | 1 | 3 | 4
750 | 1 | 3 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 611.82 K
Uncertainty = 1923.47 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 611.82383884800004 1925.9085305212900
500 4 0 4
625 1 3 4
750 1 3 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 1 MD duplicate(s) at 875.00000000000000 K
next job: 1 MD duplicate(s) at 875.00000000000000 K
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
875, 875, 1
Adaptive temp step = 100
875
Start running job (temp, id) 875 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 7390.568410
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = 4126.280877
Converged!
Now running full trajectory...
Completed!
==============================
875, 875, 1
Adaptive temp step = 100
875
Wrote /data/qhong7/qhong7/sluschi_auto/08cb2b5b-5fc8-4680-a002-98bf125d001c/Na8S8O12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/08cb2b5b-5fc8-4680-a002-98bf125d001c/Na8S8O12/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 4 | 0 | 4
625 | 1 | 3 | 4
750 | 1 | 3 | 4
875 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 599.90 K
Uncertainty = 150.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 600.55343938797910 149.70822930706495
500 4 0 4
625 1 3 4
750 1 3 4
875 0 1 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 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplica.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 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
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
Start running job (temp, id) 875 1100 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 3621.095874
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 = 1251.509750
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 = 2519.114750
Converged!
Now running full trajectory...
Completed!
==============================
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
Wrote /data/qhong7/qhong7/sluschi_auto/08cb2b5b-5fc8-4680-a002-98bf125d001c/Na8S8O12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/08cb2b5b-5fc8-4680-a002-98bf125d001c/Na8S8O12/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 4 | 0 | 4
625 | 1 | 3 | 4
750 | 1 | 3 | 4
875 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 605.93 K
Uncertainty = 57.40 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 605.60120507552097 57.783544928954562
500 4 0 4
625 1 3 4
750 1 3 4
875 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 605.60120507552097 57.783544928954562
possibilities:
current fit
1 605.72381626266565 57.981321806029051
possibilities:
500.00000000000000 8 0 8
1 625.56263230259060 40.870722494080248
625.00000000000000 2 6 8
1 585.74807836919365 53.403963447285285
625.00000000000000 5 3 8
1 660.99404140485774 44.488844444775069
750.00000000000000 2 6 8
1 607.77268972023489 61.752670324864049
750.00000000000000 1 7 8
1 597.67508544662451 46.212319680260634
875.00000000000000 0 8 8
1 604.21622555381350 47.790401119487512
875.00000000000000 1 7 8
1 604.16171050673552 82.446969520380037
1000.0000000000000 0 2 2
1 605.84734841970158 54.550207919090354
1000.0000000000000 0 2 2
1 606.03965609167585 54.108232931581647
1500.0000000000000 0 2 2
1 606.45498396478149 55.348545649597959
1500.0000000000000 0 2 2 2
1 606.53866966732744 55.062121221044670
2000.0000000000000 0 2 2
1 606.50492285204848 55.722213160950467
562.50000000000000 2 2 4
1 587.93580780028685 53.162478216351190
687.50000000000000 1 3 4
1 602.42943158541573 54.839642818947063
812.50000000000000 0 4 4
1 601.94629204563182 46.818087827049332
937.50000000000000 0 4 4
1 605.25936998380962 48.866267795525047
1250.0000000000000 0 4 4
1 607.33923848978941 50.746081624404880
1750.0000000000000 0 4 4
1 607.24801298415730 51.718719437767319
=== Find next job to run ===
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
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: 8 MD duplicate(s) at 500.00000000000000 K
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
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
500, 500, 8
Adaptive temp step = 100
500
Start running job (temp, id) 500 1400 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1Pressure = -1325.632188
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1500 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -1350.345420
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1600 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -1698.351348
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1700 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -1626.881602
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/08cb2b5b-5fc8-4680-a002-98bf125d001c/Na8S8O12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/08cb2b5b-5fc8-4680-a002-98bf125d001c/Na8S8O12/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 14
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 7 | 1 | 8
625 | 1 | 3 | 4
750 | 1 | 3 | 4
875 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 597.85 K
Uncertainty = 51.45 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 597.68889924448149 51.472273774955525
500 7 1 8
625 1 3 4
750 1 3 4
875 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplica) 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: 1 MD duplicate(s) at 300.00000000000000 K
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
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
300, 300, 1
Adaptive temp step = 100
300
Start running job (temp, id) 300 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -6461.302020
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = -3730.675702
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/08cb2b5b-5fc8-4680-a002-98bf125d001c/Na8S8O12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/08cb2b5b-5fc8-4680-a002-98bf125d001c/Na8S8O12/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 14
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
300 | 1 | 0 | 1
500 | 7 | 1 | 8
625 | 1 | 3 | 4
750 | 1 | 3 | 4
875 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 597.91 K
Uncertainty = 50.37 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 598.45386108279956 50.287516981172125
300 1 0 1
500 7 1 8
625 1 3 4
750 1 3 4
875 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 300.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
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 300.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
300, 300, 4
Adaptive temp step = 100
300
Start running job (temp, id) 300 1100 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -4762.897446
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 300 1200 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -4445.517310
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 300 1300 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -4194.807400
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 4
Adaptive temp step = 100
500
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
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
300, 300, 4
Adaptive temp step = 100
300
500, 500, 4
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/08cb2b5b-5fc8-4680-a002-98bf125d001c/Na8S8O12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/08cb2b5b-5fc8-4680-a002-98bf125d001c/Na8S8O12/Dir_lammps/summary.out
Collected 27 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 14
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
300 | 4 | 0 | 4
500 | 7 | 1 | 8
625 | 1 | 3 | 4
750 | 1 | 3 | 4
875 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 599.01 K
Uncertainty = 48.87 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 599.26753675659188 48.526600491838337
300 4 0 4
500 7 1 8
625 1 3 4
750 1 3 4
875 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 599.26753675659188 48.526600491838337
possibilities:
current fit
1 599.14262270113886 48.848591392882213
possibilities:
300.00000000000000 8 0 8
1 599.63034552006707 47.521991622881458
500.00000000000000 14 2 16
1 607.23759929554501 42.951116219037438
500.00000000000000 10 6 16
1 544.01709489504128 49.399873527087180
625.00000000000000 2 6 8
1 585.43170870595861 40.461228232524959
625.00000000000000 4 4 8
1 628.13604755240817 49.639971792253903
750.00000000000000 2 6 8
1 603.75364232647701 47.081821091679707
750.00000000000000 1 7 8
1 585.18865595572902 38.878135592043790
875.00000000000000 0 8 8
1 591.38291658330877 41.283006129250175
875.00000000000000 1 7 8
1 610.67008332336286 54.413855223109977
1000.0000000000000 0 2 2
1 597.57616450517696 46.545375196042102
1000.0000000000000 0 2 2
1 597.33899211346227 46.855529909893527
1500.0000000000000 0 2 2
1 598.20637779613605 47.242243799320768
1500.0000000000000 0 2 2
1 598.65937059037435 47.637486544966450
2000.0000000000000 0 2 2
1 598.67210177910079 48.160165040821944
400.00000000000000 3 1 4
1 584.04269143541535 61.961765217377113
562.50000000000000 2 2 4
1 589.56019476106405 43.149872675971167
687.50000000000000 1 3 4
1 596.61009443488490 43.310287552700835
812.50000000000000 0 4 4
1 589.04551184112563 40.365364171616541
937.50000000000000 0 4 4
1 592.87099414723548 42.465883746668069
1250.0000000000000 0 4 4
1 596.20383472596768 44.684770983803013
1750.0000000000000 0 4 4
1 597.42378357976054 45.827120474859008
=== Find next job to run ===
next job: 4 MD duplicate(s) at 300.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next t job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
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: 8 MD duplicate(s) at 750.00000000000000 K
300, 300, 4
Adaptive temp step = 100
300
500, 500, 4
Adaptive temp step = 100
500
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
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
750, 750, 8
Adaptive temp step = 100
750
Start running job (temp, id) 750 1400 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.0Pressure = 2109.765960
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1500 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 3447.524430
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1600 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 2186.239315
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1700 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 3628.350277
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/08cb2b5b-5fc8-4680-a002-98bf125d001c/Na8S8O12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/08cb2b5b-5fc8-4680-a002-98bf125d001c/Na8S8O12/Dir_lammps/summary.out
Collected 31 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 18
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
300 | 4 | 0 | 4
500 | 7 | 1 | 8
625 | 1 | 3 | 4
750 | 1 | 7 | 8
875 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 585.54 K
Uncertainty = 38.89 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 585.19189992791439 38.985696771576215
300 4 0 4
500 7 1 8
625 1 3 4
750 1 7 8
875 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 585.19189992791439 38.985696771576215
possibilities:
current fit
1 585.30257364456224 38.774737904106104
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 -4.898737 0.127049 985.824060 21.525498 3350.988752 0.00000197 up 2.950e-05 P1 (1)
1500/1 -4.797092 0.192180 1491.206575 22.946678 5096.305768 0.00000043 up 2.680e-05 P1 (1)
2000/1 -4.709541 0.255794 1984.817955 24.664669 6091.034344 0.00000009 up 1.110e-04 P1 (1)
300/1 -5.066979 0.039193 304.114295 17.544240 -556.120613 -0.00000047 down 1.120e-06 P1 (1)
300/2 -5.068672 0.038725 300.486419 17.455510 -394.766876 -0.00000090 down 2.050e-07 P1 (1)
300/3 -5.064353 0.038017 294.988854 17.638859 1182.748836 -0.00000003 down 4.220e-07 P1 (1)
300/4 -5.065047 0.038368 297.710234 17.454912 1058.662820 -0.00000024 down 5.900e-07 P1 (1)
500/1 -5.031804 0.064097 497.354932 18.558186 -860.434080 0.00000025 up 7.400e-07 P1 (1)
500/2 -5.034553 0.064328 499.151232 18.330952 -442.699097 -0.00000041 down 8.080e-07 P1 (1)
500/3 -5.032912 0.064150 497.766988 18.248067 -12.639874 -0.00000036 down 3.190e-07 P1 (1)
500/4 -5.033479 0.064384 499.580598 18.213530 -125.229604 -0.00000002 down 2.280e-07 P1 (1)
500/5 -5.035131 0.064936 503.864487 18.216016 95.286656 -0.00000043 down 3.890e-06 P1 (1)
500/6 -5.030105 0.064539 500.789408 18.570686 400.298622 0.00000034 up 3.160e-07 P1 (1)
500/7 -5.032296 0.064430 499.939132 18.542197 228.610025 -0.00000032 down 1.550e-06 P1 (1)
500/8 -5.034145 0.064877 503.408888 18.295961 -268.452256 -0.00000004 down 6.740e-07 P1 (1)
625/1 -4.993966 0.078925 612.414335 19.515449 1813.204593 0.00000108 up 1.390e-05 P1 (1)
625/2 -4.995021 0.080766 626.700188 19.762189 -278.688516 0.00000064 up 2.620e-06 P1 (1)
625/3 -4.995530 0.080595 625.367581 19.374029 1218.834854 0.00000086 up 9.930e-06 P1 (1)
625/4 -4.996342 0.080123 621.712363 19.564754 1208.723163 0.00000013 up 7.480e-06 P1 (1)
750/1 -4.964277 0.095319 739.623748 20.176617 1600.243481 0.00000206 up 4.940e-06 P1 (1)
750/2 -4.960980 0.096841 751.427859 20.179985 2524.523084 0.00000162 up 6.540e-06 P1 (1)
750/3 -4.961771 0.095889 744.041433 20.173077 1217.093054 0.00000165 up 1.710e-06 P1 (1)
750/4 -4.964164 0.097204 754.250756 20.140665 1290.222507 0.00000202 up 1.230e-05 P1 (1)
750/5 -4.962618 0.096726 750.540003 20.203103 569.011572 0.00000147 up 6.510e-06 P1 (1)
750/6 -4.968709 0.096293 747.182069 20.088974 1284.539954 0.00000093 up 1.080e-05 P1 (1)
750/7 -4.957786 0.095853 743.761141 20.303071 1810.389712 0.00000243 up 1.090e-05 P1 (1)
750/8 -4.955689 0.096715 750.457011 20.327312 2769.666183 0.00000193 up 1.050e-05 P1 (1)
875/1 -4.928609 0.112485 872.818755 21.016838 2191.356180 0.00000181 up 9.790e-06 P1 (1)
875/2 -4.935195 0.114278 886.729803 20.804064 2761.308385 0.00000165 up 1.420e-05 P1 (1)
875/3 -4.927991 0.113233 878.621970 21.021512 1651.879706 0.00000155 up 1.160e-05 P1 (1)
875/4 -4.931580 0.111733 866.982236 20.850774 1843.016087 0.00000141 up 2.910e-05 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/08cb2b5b-5fc8-4680-a002-98bf125d001c/Na8S8O12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/08cb2b5b-5fc8-4680-a002-98bf125d001c/Na8S8O12/Dir_lammps/summary.out
Collected 31 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 18
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
300 | 4 | 0 | 4
500 | 7 | 1 | 8
625 | 1 | 3 | 4
750 | 1 | 7 | 8
875 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 585.23 K
Uncertainty = 38.82 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/08cb2b5b-5fc8-4680-a002-98bf125d001c/Na8S8O12/Dir_lammps/cost_table.out
Collected 76 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 31
Total log files (incl. subruns) = 76
Total wall time = 4:48:04
Total seconds = 17284
Total GPU hours = 4.80
====================================
Na8 S8 O12 1.0 8.2420989999999996 0.0000000000000000 0.0000000000000000 0.0000000000000000 6.5223820000000003 0.0000000000000000 0.0000000000000000 1.1008420000000001 8.5499860000000005 Na S O 8 8 12 direct 0.1979770000000000 0.8762160000000000 0.5459580000000001 Na 0.6979770000000000 0.6237840000000000 0.4540420000000000 Na 0.6209920000000000 0.2921600000000000 0.9138670000000000 Na 0.3020230000000000 0.3762160000000000 0.5459580000000001 Na 0.8790080000000000 0.7921600000000000 0.9138670000000000 Na 0.3790080000000000 0.7078400000000000 0.0861330000000000 Na 0.1209920000000000 0.2078400000000000 0.0861330000000000 Na 0.8020230000000000 0.1237840000000000 0.4540420000000000 Na 0.5483580000000000 0.7919970000000000 0.7336490000000000 S 0.4516420000000000 0.2080030000000000 0.2663510000000000 S 0.9516420000000000 0.2919970000000000 0.7336490000000000 S 0.3968620000000000 0.0171290000000000 0.7870810000000000 S 0.8968620000000000 0.4828710000000000 0.2129190000000000 S 0.6031380000000000 0.9828710000000001 0.2129190000000000 S 0.1031380000000000 0.5171289999999999 0.7870810000000000 S 0.0483580000000000 0.7080030000000000 0.2663510000000000 S 0.5878440000000000 0.6596830000000000 0.8836380000000000 O 0.9637700000000000 0.8281610000000000 0.3780770000000000 O 0.5362300000000000 0.3281610000000000 0.3780770000000000 O 0.0362300000000000 0.1718390000000000 0.6219230000000000 O 0.7984230000000000 0.3799130000000000 0.6620630000000000 O 0.4637700000000000 0.6718390000000000 0.6219230000000000 O 0.2984230000000000 0.1200870000000000 0.3379370000000000 O 0.2015770000000000 0.6200870000000001 0.3379370000000000 O 0.0878440000000000 0.8403170000000000 0.1163620000000000 O 0.4121560000000000 0.3403170000000000 0.1163620000000000 O 0.9121560000000000 0.1596830000000000 0.8836380000000000 O 0.7015770000000000 0.8799129999999999 0.6620630000000000 O
No output files have been received yet.