=======================================================================================================
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:
-6.7584629999999999 -0.11857899999999955 11.702135999999999
6.7584629999999999 9.6869920000000000 5.8510679999999997
-6.7584629999999999 9.8055710000000005 -5.8510679999999997
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
13.514 13.181 13.269 85.056 97.678 83.021
In UNIT-cell, number of atoms: 4 4 8 total: 16
Inverse Matrix is:
-4.9320878627778730E-002 4.9320878627778730E-002 -4.9320878627778730E-002
0.0000000000000000 5.1301616929492533E-002 5.1301616929492533E-002
5.6969656365869162E-002 2.9004672973140598E-002 -2.7964983392728567E-002
In SUPER-cell, number of atoms: 36 36 72 total: 144
POSCAR_STRCT atoms = 144
Accepted radius = 14 with 144 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps
['Na', 'S', 'O']
elements: ['Na', 'S', 'O']
counts: [36, 36, 72]
solid atom IDs: 1:144
liquid atom IDs: 145:288
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 = 22628.272800
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 13441.322922
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 7824.787840
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 4468.697430
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 = 12565.109600
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 7178.886850
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = 4260.731780
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 = 9894.516400
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 9760.105840
New scale = 1.07
==============================
Iteration 3
Current scale = 1.07
Pressure = 5956.990550
New scale = 1.08
==============================
Iteration 4
Current scale = 1.08
Pressure = 7639.358370
New scale = 1.09
==============================
Iteration 5
Current scale = 1.09
Pressure = 5834.046360
New scale = 1.1
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 6810.477400
New scale = 1.11
==============================
Iteration 2
Current scale = 1.11
Pressure = 7661.030750
New scale = 1.12
==============================
Iteration 3
Current scale = 1.12
Pressure = 5415.502520
New scale = 1.1300000000000001
==============================
Iteration 4
Current scale = 1.1300000000000001
Pressure = 3955.960780
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/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 = 8272.70 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8292.6436846988272
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 = 5362.240110
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 4656.093270
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/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 = 3021.60 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 506.76979158600000 3021.3950117885583
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 = 2520.080300
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/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 = 2224.24 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.07956951500006 2217.9379897629742
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 = 4925.830130
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 = 5873.803370
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = -721.403637
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1300 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -529.512790
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 = 2836.520510
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 = -1423.849168
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 = 2262.974612
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 2 | 2 | 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 = 508.70 K
Uncertainty = 1624.15 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 508.69828744999995 1622.0145721468391
500 2 2 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: 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
Start running job (temp, id) 750 1100 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 6254.245240
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = -658.516044
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 = 2011.287710
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 = -160.541373
Converged!
Now running full trajectory...
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 0
MT_LMP = 561.7780145942537
STD_LMP = 46.86506166392833
SOLID (PBE present only):
lammps_poteng_eV_per_atom = N/A
PBE_energy_eV_per_atom = N/A
N_solid_PBE = 0
SEM_lammps_solid_PBE = N/A
SEM_PBE_solid = N/A
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = N/A
PBE_energy_eV_per_atom = N/A
N_liquid_PBE = 0
SEM_lammps_liquid_PBE = N/A
SEM_PBE_liquid = N/A
DH_LMP_raw_PBE = N/A
DH_LMP_PBE = N/A
DH_PBE = N/A
STD_DH_LMP_PBE = N/A
STD_DH_PBE = N/A
COV_DH_PBE_LMP = N/A
MT_PBE = N/A
STD_PBE = N/A
=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 561.7780145942537
STD_LMP = 46.86506166392833
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = N/A
R2SCAN_energy_eV_per_atom = N/A
N_solid_R2SCAN = 0
SEM_lammps_solid_R2SCAN = N/A
SEM_R2SCAN_solid = N/A
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = N/A
R2SCAN_energy_eV_per_atom = N/A
N_liquid_R2SCAN = 0
SEM_lammps_liquid_R2SCAN = N/A
SEM_R2SCAN_liquid = N/A
DH_LMP_raw_R2SCAN = N/A
DH_LMP_R2SCAN = N/A
DH_R2SCAN = N/A
STD_DH_LMP_R2SCAN = N/A
STD_DH_R2SCAN = N/A
COV_DH_R2SCAN_LMP = N/A
MT_R2SCAN = N/A
STD_R2SCAN = N/A
=== DFT corrections end ===
Completed!
==============================
300, 300, 1
Adaptive temp step = 100
300
Start running job (temp, id) 300 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -6430.948715
Step reduced to 0.005
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = -4535.510684
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
300 | 1 | 0 | 1
500 | 2 | 2 | 4
625 | 1 | 3 | 4
750 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 447.91 K
Uncertainty = 141.40 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 447.67937296351352 141.47207678099497
300 1 0 1
500 2 2 4
625 1 3 4
750 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 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: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -5720.751115
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = -4358.166269
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 300 1200 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -2685.279703
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 300 1300 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -3315.997413
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
300, 300, 4
Adaptive temp step = 100
300
500, 500, 4
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
300 | 4 | 0 | 4
500 | 2 | 2 | 4
625 | 1 | 3 | 4
750 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 502.00 K
Uncertainty = 62.57 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 501.90863799331760 62.405233369138429
300 4 0 4
500 2 2 4
625 1 3 4
750 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 501.90863799331760 62.405233369138429
possibilities:
current fit
1 501.59080818595930 62.682452280403055
possibilities:
300.00000000000000 8 0 8
1 511.14503404337813 53.314323227716855
500.00000000000000 4 4 8
1 499.91202111274487 53.866295610761306
500.00000000000000 5 3 8
1 528.66081428331222 51.032971897912944
625.00000000000000 2 6 8
1 501.82918949457894 60.166427388398681
625.00000000000000 2 6 8
1 501.65804304933471 59.857106763864358
750.00000000000000 0 8 8
1 496.42075731371699 53.565084871836078
750.00000000000000 1 7 8
1 505.39349668957101 69.951112572609176
1000.0000000000000 0 2 2
1 500.97580480870215 60.032787231782770
1000.0000000000000 0 2 2
1 501.09521834382230 60.126083480593813
1500.0000000000000 0 2 2
1 501.48343079515001 60.354080131126004
1500.0000000000000 0 2 2
1 501.85578200370117 60.430932991379663
2000.0000000000000 0 2 2
1 501.81313693742811 61.076758146776598
400.00000000000000 3 1 4
1 493.82383825667301 58.075029581901276
562.50000000000000 1 3 4
1 491.92359887440222 55.398561989700603
687.50000000000000 0 4 4
1 492.70987715486245 52.809238445750324
875.00000000000000 0 4 4
1 498.98434982212706 54.698971818515076
1250.0000000000000 0 4 4
1 501.25060889113860 56.898130594819513
1750.0000000000000 0 4 4
1 501.52715554840910 57.696130739981122
=== 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: 8 MD duplicate(s) at 500.00000000000000 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
500, 500, 8
Adaptive temp step = 100
500
Start running job (temp, id) 500 1400 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -1447.508230
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1500 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 1295.942820
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1600 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -227.205757
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1700 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 23.128040
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
300 | 4 | 0 | 4
500 | 5 | 3 | 8
625 | 1 | 3 | 4
750 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 528.80 K
Uncertainty = 51.37 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 528.88453344222603 51.158590867657523
300 4 0 4
500 5 3 8
625 1 3 4
750 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 528.88453344222603 51.158590867657523
possibilities:
current fit
1 528.84712497388330 51.506061534470660
possibilities:
300.00000000000000 8 0 8
1 531.92985783137419 45.617614065332191
500.00000000000000 10 6 16
1 533.17921002966204 42.709851224114317
500.00000000000000 10 6 16
1 533.38825162603393 42.523912872960814
625.00000000000000 2 6 8
1 526.48102774791596 47.049194231312853
625.00000000000000 2 6 8
1 526.00567384052636 47.123984950832472
750.00000000000000 0 8 8
1 521.04974785519039 39.941166113838236
750.00000000000000 1 7 8
1 533.53863568494364 57.379161673616650
1000.0000000000000 0 2 2
1 526.97999156893570 47.735548884908155
1000.0000000000000 0 2 2
1 527.37787105168172 47.730564777734287
1500.0000000000000 0 2 2
1 528.12904189951485 48.791187170023967
1500.0000000000000 0 2 2
1 527.70924761177741 48.799887536590546
2000.0000000000000 0 2 2
1 528.24579539943124 49.101934776411326
400.00000000000000 3 1 4
1 521.18437551032821 57.657915126980193
562.50000000000000 1 3 4
1 517.09939624045069 43.567304846255524
687.50000000000000 0 4 4
1 518.60724738260933 38.785770332860018
875.00000000000000 0 4 4
1 52323.71779655799503 41.510473776053708
1250.0000000000000 0 4 4
1 526.06845566532559 44.361264976675322
1750.0000000000000 0 4 4
1 527.02581167437381 45.474216299164276
=== 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: 2 MD duplicate(s) at 1000.0000000000000 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
1000, 1000, 2
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.0Pressure = -711.247390
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/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 | 4 | 0 | 4
500 | 5 | 3 | 8
625 | 1 | 3 | 4
750 | 0 | 4 | 4
1000 | 0 | 2 | 2
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 527.41 K
Uncertainty = 47.96 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 527.19896472769892 47.734598472006581
300 4 0 4
500 5 3 8
625 1 3 4
750 0 4 4
1000 0 2 2
1500 0 1 1
2000 0 1 1
current fit
1 527.19896472769892 47.734598472006581
possibilities:
current fit
1 527.39706452365169 47.809064665155120
possibilities:
300.00000000000000 8 0 8
1 530.08015570670852 43.417424369838848
500.00000000000000 10 6 16
1 531.32632809264112 38.963274640095371
500.00000000000000 10 6 16
1 531.41995480482899 38.842798816745599
625.00000000000000 2 6 8
1 525.79753995509964 45.114254486517602
625.00000000000000 2 6 8
1 525.69219838987760 45.231104363385803
750.00000000000000 0 8 8
1 520.96339152560245 39.287454200333393
750.00000000000000 1 7 8
1 531.87553225612248 54.651450103462921
1000.0000000000000 0 4 4
1 525.89690630163864 43.976439968939481
1000.0000000000000 0 4 4
1 525.56503363426543 44.013085844313942
1500.0000000000000 0 2 2
1 526.83348605593528 46.648141144718018
1500.0000000000000 0 2 2
1 526.60152702986375 46.620184934613299
2000.0000000000000 0 2 2
526.62048416058406 46.853488350891531
400.00000000000000 3 1 4
1 517.60167546496723 51.850301460617217
562.50000000000000 1 3 4
1 516.46391567137005 41.575201539009925
687.50000000000000 0 4 4
1 518.42668961612276 38.009595706030559
875.00000000000000 0 4 4
1 523.45346689004214 41.077666968129741
1250.0000000000000 0 4 4
1 525.64677069145569 43.037028355276846
1750.0000000000000 0 4 4
1 526.34536895845611 43.971393327253999
=== 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 687.50000000000000 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
687, 687, 4
Adaptive temp step = 100
687
Start running job (temp, id) 687 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 4551.886720
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 687 1100 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 3871.283370
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 687 1200 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 3080.351710
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 687 1300 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 2411.528940
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.out
Collected 28 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 16
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
300 | 4 | 0 | 4
500 | 5 | 3 | 8
625 | 1 | 3 | 4
687 | 2 | 2 | 4
750 | 0 | 4 | 4
1000 | 0 | 2 | 2
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 549.66 K
Uncertainty = 65.11 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 550.11913232405993 65.342518327565230
300 4 0 4
500 5 3 8
625 1 3 4
687 2 2 4
750 0 4 4
1000 0 2 2
1500 0 1 1
2000 0 1 1
current fit
1 550.11913232405993 65.342518327565230
possibilities:
current fit
1 550.01900393882556 65.301764630996374
possibilities:
300.00000000000000 8 0 8
1 555.94380322524535 55.921711107625690
500.00000000000000 10 6 16
1 552.80075415979195 56.338388789753182
500.00000000000000 10 6 16
1 552.42351106787282 56.320569332859456
625.00000000000000 2 6 8
1 539.28205203646507 56.930414385078741
625.00000000000000 4 4 8
1 592.26889550796750 88.257839412563413
687.00000000000000 4 4 8
1 568.10046322432402 76.762845867728771
687.00000000000000 2 6 8
1 530.99327488521328 50.517527402799892
750.00000000000000 0 8 8
1 536.40454487613260 50.321752140396875
750.00000000000000 2 6 8
1 573.96243055601690 90.699748299487553
1000.0000000000000 0 4 4
1 545.34830588766056 56.189893133142910
1000.0000000000000 0 4 4
1 545.41418540068094 56.496501553472662
1500.0000000000000 0 2 2
1 547.83235731401498 60.861335331379209
1500.0000000000000 0 2 2
1 548.28475963097139 60.841445693193165
2000.0000000000000 0 2 2
1 548.35931160111568 61.162954563528032
400.00000000000000 3 1 4
1 544.12210081226419 67.715994796248111
562.50000000000000 1 3 4
1 528.38195805071848 57.238505782583225
656.00000000000000 1 3 4
1 542.93799246218919 57.663349451486397
718.50000000000000 1 3 4
1 547.78568271432221 61.082827284937188
875.00000000000000 0 4 4
1 541.02247460325520 51.539401282023263
1250.0000000000000 0 4 4
1 545.50172009283438 53.325547359827581
1750.0000000000000 0 4 4
1 546.78729698823338 55.222815041724473
=== 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 687.00000000000000 K
next job: 4 MD duplicate(s) at 687.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 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
687, 687, 4
Adaptive temp step = 100
687
687, 687, 4
Adaptive temp step = 100
687
750, 750, 4
Adaptive temp step = 100
750
1000, 1000, 4
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 3584.565740
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 = 5370.618600
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 1456.930090
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.out
Collected 30 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 18
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
300 | 4 | 0 | 4
500 | 5 | 3 | 8
625 | 1 | 3 | 4
687 | 2 | 2 | 4
750 | 0 | 4 | 4
1000 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 545.79 K
Uncertainty = 56.51 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 545.45167241162937 56.524744579273701
300 4 0 4
500 5 3 8
625 1 3 4
687 2 2 4
750 0 4 4
1000 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 545.45167241162937 56.524744579273701
possibilities:
current fit
1 544.92425907386871 56.581158431063201
possibilities:
300.00000000000000 8 0 8
1 551.11929697444191 50.799506537814807
500.00000000000000 10 6 16
1 546.97418744902473 47.062390722510536
500.00000000000000 10 6 16
1 546.87793877475565 47.099886132187621
625.00000000000000 2 6 8
1 538.18186410415672 51.964777720986170
625.00000000000000 4 4 8
1 578.70845592018952 62.042092752737588
687.00000000000000 4 4 8
1 560.62273986978505 62.242536978222972
687.00000000000000 2 6 8
1 531.85791723221143 47.453409479728393
750.00000000000000 0 8 8
1 536.11544332326355 48.174218176799329
750.00000000000000 2 6 8
1 563.07658349931990 69.179357875406666
1000.0000000000000 0 8 8
1 542.35368823238764 49.553902186953664
1000.0000000000000 0 8 8
1 542.59735034501182 49.576928957569976
1500.0000000000000 0 2 2
1 544.70087909105143 54.936585968426535
1500.0000000000000 0 2 2
1 544.87183994645306 54.668407805364744
2000.0000000000000 0 2 2
1 545.50418200114962 54.897317332577892
400.00000000000000 3 1 4
1 535.66852839329908 55.993997977800582
562.50000000000000 1 3 4
1 527.39125025853980 51.379944878432568
656.00000000000000 1 3 4
1 541.60890035759883 52.835552779933806
718.50000000000000 1 3 4
1 545.45724015997257 55.508076254364333
875.00000000000000 0 4 4
1 540.14554928581265 49.060424377569049
1250.0000000000000 0 4 4
1 544.10680335069549 51.006229638650346
1750.0000000000000 0 4 4
1 544.95444167609310 51.663856518173091
=== Find next job to run ===
next t 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 687.00000000000000 K
next job: 4 MD duplicate(s) at 687.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 8 MD duplicate(s) at 687.00000000000000 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
687, 687, 4
Adaptive temp step = 100
687
687, 687, 4
Adaptive temp step = 100
687
750, 750, 4
Adaptive temp step = 100
750
687, 687, 8
Adaptive temp step = 100
687
Start running job (temp, id) 687 1400 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 1747.394640
Converged!
Now running full trajectory..Completed!
==============================
Start running job (temp, id) 687 1500 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 5404.064870
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = 3407.487120
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 687 1600 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = -1012.948060
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 687 1700 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = -1170.757210
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.out
Collected 34 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 20
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
300 | 4 | 0 | 4
500 | 5 | 3 | 8
625 | 1 | 3 | 4
687 | 4 | 4 | 8
750 | 0 | 4 | 4
1000 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 560.87 K
Uncertainty = 62.13 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 560.65917428686635 62.137340220276386
300 4 0 4
500 5 3 8
625 1 3 4
687 4 4 8
750 0 4 4
1000 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 560.65917428686635 62.137340220276386
possibilities:
current fit
1 560.79908446834725 62.456465851624344
possibilities:
300.00000000000000 8 0 8
1 568.41577454702065 54.456578558939150
500.00000000000000 10 6 16
1 560.90106250179986 54.027332680942074
500.00000000000000 10 6 16
1 560.34640517729463 53.682706675160439
625.00000000000000 2 6 8
1 549.93653687533197 56.895740850040923
625.00000000000000 4 4 8
1 590.87312623413618 65.943758524634958
687.00000000000000 8 16
1 583.20284892275004 68.492885897846605
687.00000000000000 4 12 16
1 533.12949664858820 48.163801187030835
750.00000000000000 0 8 8
1 548.53576163756748 52.430179278844690
750.00000000000000 2 6 8
1 575.67860065421473 72.484549221260707
1000.0000000000000 0 8 8
1 556.91184901448503 52.989070585735902
1000.0000000000000 0 8 8
1 557.23770266591964 53.084659123425574
1500.0000000000000 0 2 2
1 560.18135572078450 59.650360392661113
1500.0000000000000 0 2 2
1 560.19717483014233 59.388945628421062
2000.0000000000000 0 2 2
1 560.36760852352870 59.878469108030927
400.00000000000000 3 1 4
1 552.39310207466485 61.849879307030818
562.50000000000000 1 3 4
1 538.94149616385494 58.010938300908229
656.00000000000000 1 3 4
1 553.31549382270703 57.406800201531922
718.50000000000000 1 3 4
1 558.15811751773913 59.004956572788466
875.00000000000000 0 4 4
1 554.13818545850563 52.702003761632774
1250.0000000000000 0 4 4
1 558.81576328899530 54.189575801387463
1750.0000000000000 0 4 4
1 560.08388401384320 55.231065265579744
=== 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 687.00000000000000 K
next job: 4 MD duplicate(s) at 687.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 2 MD duplicate(s) at 1500.0000000000000 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
687, 687, 4
Adaptive temp step = 100
687
687, 687, 4
Adaptive temp step = 100
687
750, 750, 4
Adaptive temp step = 100
750
1500, 1500, 2
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = -311.900007
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.out
Collected 35 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 21
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
300 | 4 | 0 | 4
500 | 5 | 3 | 8
625 | 1 | 3 | 4
687 | 4 | 4 | 8
750 | 0 | 4 | 4
1000 | 0 | 4 | 4
1500 | 0 | 2 | 2
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 560.44 K
Uncertainty = 59.36 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 560.05637528431032 59.536017239159541
300 4 0 4
500 5 3 8
625 1 3 4
687 4 4 8
750 0 4 4
1000 0 4 4
1500 0 2 2
2000 0 1 1
current fit
1 560.05637528431032 59.536017239159541
possibilities:
current fit
1 560.47560536369804 59.464070951303093
possibilities:
300.00000000000000 8 0 8
1 567.58601758962016 52.961335215882706
500.00000000000000 10 6 16
1 559.34413132101963 50.776677279278523
500.00000000000000 10 6 16
1 559.25950810158190 51.046406993012496
625.00000000000000 2 6 8
1 549.90171319768297 54.792159454477499
625.00000000000000 4 4 8
1 588.92273581365021 60.871454041825764
687.00000000000000 8 8 16
1 582.59439035111802 63.724396297659339
687.00000000000000 4 12 16
1 533.67344417945299 47.537094551649588
750.00000000000000 0 8 8
1 549.09080364724502 51.097175012944646
750.00000000000000 2 6 8
1 574.14326567254693 67.647939739195110
1000.0000000000000 0 8 8
1 557.29107746457078 51.806361641649509
1000.0000000000000 0 8 8
1 556.91020146342498 52.190702392406266
1500.0000000000000 0 4 4
1 559.81379101608741 55.768327079306673
1500.0000000000000 0 4 4
1 559.52735933507915 56.018863930501055
2000.0000000000000 0 2 2
1 559.96366353157930 57.779963069343985
400.00000000000000 3 1 4
1 550.49337067504814 58.785413787090988
562.50000000000000 1 3 4
1 538.94320480392639 55.964008738900475
656.00000000000000 1 3 4
1 554.04550005328622 55.046710216675542
718.50000000000000 1 3 4
1 558.42630649371858 57.098307090657670
875.00000000000000 0 4 4
1 554.72509885946897 51.597355706051182
1250.0000000000000 0 4 4
1 559.11873559755611 53.055996845769712
1750.0000000000000 0 4 4
1 560.01864753295797 54.245768806518797
=== 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 687.00000000000000 K
next job: 4 MD duplicate(s) at 687.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 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
687, 687, 4
Adaptive temp step = 100
687
687, 687, 4
Adaptive temp step = 100
687
750, 750, 4
Adaptive temp step = 100
750
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 = 129.611690
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 = 1627.770510
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 = -708.291460
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 = 1388.298696
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.out
Collected 39 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 24
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
300 | 4 | 0 | 4
500 | 5 | 3 | 8
625 | 1 | 3 | 4
687 | 4 | 4 | 8
750 | 1 | 7 | 8
1000 | 0 | 4 | 4
1500 | 0 | 2 | 2
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 559.23 K
Uncertainty = 58.02 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 559.34810244357368 58.027586264292204
300 4 0 4
500 5 3 8
625 1 3 4
687 4 4 8
750 1 7 8
1000 0 4 4
1500 0 2 2
2000 0 1 1
current fit
1 559.34810244357368 58.027586264292204
possibilities:
current fit
1 559.60009204005030 58.119313177672645
possibilities:
300.00000000000000 8 0 8
1 567.22045795854365 51.202326846806407
500.00000000000000 10 6 16
1 558.55849384770556 49.186868644809955
500.00000000000000 10 6 16
1 558.37189302876527 48.878192812355934
625.00000000000000 2 6 8
1 549.82597516905673 54.801998947658774
625.00000000000000 4 4 8
1 585.80243355041159 57.196781778640904
687.00000000000000 8 8 16
1 579.33333092812393 60.287276119743638
687.00000000000000 4 12 16
1 534.50625863937887 49.014032593357960
750.00000000000000 2 14 16
1 550.79139802438442 52.223503605427801
750.00000000000000 4 12 16
1 568.18040269501159 61.525540641914709
1000.0000000000000 0 8 8
1 558.11112491954725 52.032044477890643
1000.0000000000000 0 8 8
1 558.20140763994380 52.028602690794074
1500.0000000000000 0 4 4
1 559.65335963858399 55.350860436581520
1500.0000000000000 0 4 4
1 560.03949778257947 55.330993936104420
2000.0000000000000 0 2
1 560.16630260736281 56.604957167257766
400.00000000000000 3 1 4
1 549.31491550487272 55.905656530237643
562.50000000000000 1 3 4
1 538.53801358513829 55.959765706450206
656.00000000000000 1 3 4
1 553.76421469119578 55.179807632770746
718.50000000000000 1 3 4
1 557.77314276193033 56.670157866102763
875.00000000000000 0 4 4
1 555.80535009985942 52.000678767149495
1250.0000000000000 0 4 4
1 559.93813556237626 52.849556251731741
1750.0000000000000 0 4 4
1 560.65665099286559 53.799344645095992
=== 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 687.00000000000000 K
next job: 4 MD duplicate(s) at 687.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 1 MD duplicate(s) at 875.00000000000000 K
next job: 8 MD duplicate(s) at 300.00000000000000 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
687, 687, 4
Adaptive temp step = 100
687
687, 687, 4
Adaptive temp step = 100
687
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: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 3788.190910
Converged!
Now running full trajectory...
Completed!
==============================
300, 300, 8
Adaptive temp step = 100
300
Start running job (temp, id) 300 1400 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -3633.321371
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 300 1500 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -5934.107464
Step reduced to 0.005
New scale = 1.0250000000000004
==============================
Iteration 2
Current scale = 1.0250000000000004
Pressure = -4266.753852
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 300 1600 ...
Using scale from current temperature folder: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = -5206.716502
Step reduced to 0.005
New scale = 1.0200000000000005
==============================
Iteration 2
Current scale = 1.0200000000000005
Pressure = -3302.281504
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 300 1700 ...
Using scale from current temperature folder: 1.0200000000000005
==============================
Iteration 1
Current scale = 1.0200000000000005
Pressure = -2446.201186
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.out
Collected 44 folders
Wrote phase_pred.csv
Label counts:
solid = 19
liquid = 25
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
-----------------------------------------------
300 | 8 | 0 | 8
500 | 5 | 3 | 8
625 | 1 | 3 | 4
687 | 4 | 4 | 8
750 | 1 | 7 | 8
875 | 0 | 1 | 1
1000 | 0 | 4 | 4
1500 | 0 | 2 | 2
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 565.67 K
Uncertainty = 49.72 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 565.70764245558371 49.821219837946117
300 8 0 8
500 5 3 8
625 1 3 4
687 4 4 8
750 1 7 8
875 0 1 1
1000 0 4 4
1500 0 2 2
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 687.00000000000000 K
next job: 4 MD duplicate(s) at 687.00000000000000 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
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
687, 687, 4
Adaptive temp step = 100
687
687, 687, 4
Adaptive temp step = 100
687
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 = 1.0Pressure = 3218.051781
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 = 3591.181490
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 = 5263.679790
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 2660.083370
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/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.out
Collected 47 folders
Wrote phase_pred.csv
Label counts:
solid = 19
liquid = 28
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
300 | 8 | 0 | 8
500 | 5 | 3 | 8
625 | 1 | 3 | 4
687 | 4 | 4 | 8
750 | 1 | 7 | 8
875 | 0 | 4 | 4
1000 | 0 | 4 | 4
1500 | 0 | 2 | 2
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 562.10 K
Uncertainty = 46.71 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 561.77801459425370 46.865061663928330
300 8 0 8
500 5 3 8
625 1 3 4
687 4 4 8
750 1 7 8
875 0 4 4
1000 0 4 4
1500 0 2 2
2000 0 1 1
current fit
1 561.77801459425370 46.865061663928330
possibilities:
current fit
1 562.11571186818492 46.737818032187860
possibilities:
300.00000000000000 16 0 16
1 567.52250700605350 43.032257259785361
500.00000000000000 10 6 16
1 556.83861265715768 39.674519296940268
500.00000000000000 10 6 16
1 556.59598934222367 39.820135552996035
625.00000000000000 2 6 8
1 555.01884426485162 44.008072715623456
625.00000000000000 4 4 8
1 584.59435041745951 45.111742964840921
687.00000000000000 8 8 16
1 581.89550054956806 46.965212017022637
687.00000000000000 4 12 16
1 540.96470742166616 41.492296595261436
750.00000000000000 2 14 16
1 556.62171020938206 44.113670852894785
750.00000000000000 4 12 16
1 573.27705392481505 48.779211132751747
875.00000000000000 0 8 8
1 559.18390358052204 44.093749891601576
875.00000000000000 0 8 8
1 559.03695608478574 44.167632369826556
1000.0000000000000 0 8 8
1 560.92809147986191 44.551738746473731
1000.0000000000000 0 8 8
1 560.72536416508410 44.576864271670971
1500.0000000000000 0 4 4
1 561.97977598907880 45.880477516366454
1500.0000000000000 0 4 4
1 562.05045832562189 45.901662229097042
2000.0000000000000 0 2 2
1 561.96427929679032 46.348198750118954
400.00000000000000 3 1 4
1 547.22158742210263 45.826450796718220
562.50000000000000 1 3 4
1 544.18962793474009 43.982405364477877
656.00000000000000 1 3 4
1 558.37252817704973 44.897367187122605
718.50000000000000 1 3 4
1 562.52959343866030 45.830763645655587
812.50000000000000 0 4 4
1 557.51643410302063 43.857978163550122
937.50000000000000 0 4 4
1 560.20389131258787 44.294138390233428
1250.0000000000000 0 4 4
1 561.92993089247614 44.848530792853332
1750.0000000000000 0 4 4
1 562.16410056049733 45.381305382621228
=== 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 687.00000000000000 K
next job: 4 MD duplicate(s) at 687.00000000000000 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: 16 MD duplicate(s) at 500.00000000000000 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
687, 687, 4
Adaptive temp step = 100
687
687, 687, 4
Adaptive temp step = 100
687
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, 16
Adaptive temp step = 100
500
Start running job (temp, id) 500 1800 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -911.406714
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1900 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 2584.390664
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 2000 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 322.849659
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 2100 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 1065.584780
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 2200 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -146.001240
Converged!
Now running full trajectory...
Job lease expired while running. Marked failed and abandoned.
Na4 S4 O8 1.0 6.7584629999999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 6.4975209999999999 0.0000000000000000 0.0000000000000000 3.1894710000000002 5.8510679999999997 Na S O 4 4 8 direct 0.1484900000000000 0.2636440000000000 0.0228510000000000 Na 0.8515100000000000 0.7363560000000000 0.9771490000000000 Na 0.1484900000000000 0.7363560000000000 0.4771490000000000 Na 0.8515100000000000 0.2636440000000000 0.5228510000000000 Na 0.3371390000000000 0.1910560000000000 0.5717390000000000 S 0.3371390000000000 0.8089440000000000 0.9282610000000000 S 0.6628610000000000 0.8089440000000000 0.4282610000000000 S 0.6628610000000000 0.1910560000000000 0.0717390000000000 S 0.2378160000000000 0.1144000000000000 0.4136130000000000 O 0.2378160000000000 0.8856000000000001 0.0863870000000000 O 0.7621840000000000 0.8856000000000001 0.5863870000000000 O 0.7621840000000000 0.1144000000000000 0.9136130000000000 O 0.1853840000000000 0.3198180000000000 0.6422490000000000 O 0.8146160000000000 0.3198180000000000 0.1422490000000000 O 0.8146160000000000 0.6801820000000000 0.3577510000000000 O 0.1853840000000000 0.6801820000000000 0.8577510000000000 O
No output files have been received yet.