=======================================================================================================
Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI)
Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020)
=======================================================================================================
Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
-2.3852099600000001 -4.5395668100000002 8.8927203199999987
6.2429502499999998 -9.0666770999999997 -2.5626442499999995
7.8860101699999996 4.5345842200000002 6.7078075399999992
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.265 11.302 11.302 94.072 79.946 88.282
In UNIT-cell, number of atoms: 2 2 8 total: 12
Inverse Matrix is:
-3.8233206408097263E-002 5.5002700438751780E-002 7.1699964954253959E-002
-4.8249478706719279E-002 -6.6933651522474227E-002 3.8394360748024318E-002
7.7566146051453275E-002 -1.9415520537828277E-002 3.8831001522314321E-002
In SUPER-cell, number of atoms: 18 18 72 total: 108
POSCAR_STRCT atoms = 108
Accepted radius = 11 with 108 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/e1ba125a-7f26-486e-bb52-9b46e415f4c9/Y2P2O8/Dir_lammps
['Y', 'P', 'O']
elements: ['Y', 'P', 'O']
counts: [18, 18, 72]
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 = 17121.940650
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -19574.724000
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -1722.937170
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 8849.879168
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -25407.856380
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = -7539.187570
New scale = 1.0050000000000003
==============================
Iteration 4
Current scale = 1.0050000000000003
Pressure = 8849.879168
Step reduced to 0.0025
New scale = 1.0075000000000003
==============================
Iteration 5
Current scale = 1.0075000000000003
Pressure = 919.040310
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 17287.715240
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = -17540.883530
Step reduced to 0.005
New scale = 1.0125000000000004
==============================
Iteration 3
Current scale = 1.0125000000000004
Pressure = -1485.958280
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0125000000000004
==============================
Iteration 1
Current scale = 1.0125000000000004
Pressure = 19147.653350
New scale = 1.0225000000000004
==============================
Iteration 2
Current scale = 1.0225000000000004
Pressure = -11204.723807
Step reduced to 0.005
New scale = 1.0175000000000005
==============================
Iteration 3
Current scale = 1.0175000000000005
Pressure = 2673.393226
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/e1ba125a-7f26-486e-bb52-9b46e415f4c9/Y2P2O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e1ba125a-7f26-486e-bb52-9b46e415f4c9/Y2P2O8/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2044.93 K
Uncertainty = 6619.67 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6628.9830789305233
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2800.0 K
2800, 2800, 1
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1000 ...
Using closest available scale or default: 1.0175000000000005
==============================
Iteration 1
Current scale = 1.0175000000000005
Pressure = 81151.621900
New scale = 1.0275000000000005
==============================
Iteration 2
Current scale = 1.0275000000000005
Pressure = 65091.576200
New scale = 1.0375000000000005
==============================
Iteration 3
Current scale = 1.0375000000000005
Pressure = 42150.035900
New scale = 1.0475000000000005
==============================
Iteration 4
Current scale = 1.0475000000000005
Pressure = 35206.056300
New scale = 1.0575000000000006
==============================
Iteration 5
Current scale = 1.0575000000000006
Pressure = 12713.708680
New scale = 1.0675000000000006
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/e1ba125a-7f26-486e-bb52-9b46e415f4c9/Y2P2O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e1ba125a-7f26-486e-bb52-9b46e415f4c9/Y2P2O8/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2050.41 K
Uncertainty = 10841.22 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10819.797419957515
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.0175000000000005
==============================
Iteration 1
Current scale = 1.0175000000000005
Pressure = 52510.381760
New scale = 1.0275000000000005
==============================
Iteration 2
Current scale = 1.0275000000000005
Pressure = 23406.813800
New scale = 1.0375000000000005
==============================
Iteration 3
Current scale = 1.0375000000000005
Pressure = 23192.296600
New scale = 1.0475000000000005
==============================
Iteration 4
Current scale = 1.0475000000000005
Pressure = 7232.971000
New scale = 1.0575000000000006
==============================
Iteration 5
Current scale = 1.0575000000000006
Pressure = -6557.238030
Step reduced to 0.005
New scale = 1.0525000000000007
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/e1ba125a-7f26-486e-bb52-9b46e415f4c9/Y2P2O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e1ba125a-7f26-486e-bb52-9b46e415f4c9/Y2P2O8/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 0 | 1 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2049.89 K
Uncertainty = 10852.61 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10884.288588003974
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0175000000000005
==============================
Iteration 1
Current scale = 1.0175000000000005
Pressure = 2007.351500
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0175000000000005
==============================
Iteration 1
Current scale = 1.0175000000000005
Pressure = 15135.949480
New scale = 1.0275000000000005
==============================
Iteration 2
Current scale = 1.0275000000000005
Pressure = -14124.708830
Step reduced to 0.005
New scale = 1.0225000000000006
==============================
Iteration 3
Current scale = 1.0225000000000006
Pressure = -904.730210
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0225000000000006
==============================
Iteration 1
Current scale = 1.0225000000000006
Pressure = -3191.961910
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0525000000000007
==============================
Iteration 1
Current scale = 1.0525000000000007
Pressure = -14751.994370
Step reduced to 0.005
New scale = 1.0475000000000008
==============================
Iteration 2
Current scale = 1.0475000000000008
Pressure = -6632.372260
New scale = 1.0425000000000009
==============================
Iteration 3
Current scale = 1.0425000000000009
Pressure = -10825.471410
New scale = 1.037500000000001
==============================
Iteration 4
Current scale = 1.037500000000001
Pressure = -3866.084774
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.037500000000001
==============================
Iteration 1
Current scale = 1.037500000000001
Pressure = 13976.305345
New scale = 1.047500000000001
==============================
Iteration 2
Current scale = 1.047500000000001
Pressure = -17489.440300
Step reduced to 0.005
New scale = 1.042500000000001
==============================
Iteration 3
Current scale = 1.042500000000001
Pressure = 4085.571420
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.042500000000001
==============================
Iteration 1
Current scale = 1.042500000000001
Pressure = -10070.016560
Step reduced to 0.005
New scale = 1.0375000000000012
==============================
Iteration 2
Current scale = 1.0375000000000012
Pressure = -6180.817625
New scale = 1.0325000000000013
==============================
Iteration 3
Current scale = 1.0325000000000013
Pressure = -9893.135896
New scale = 1.0275000000000014
==============================
Iteration 4
Current scale = 1.0275000000000014
Pressure = 14441.586930
Step reduced to 0.0025
New scale = 1.0300000000000014
==============================
Iteration 5
Current scale = 1.0300000000000014
Pressure = 15563.861410
New scale = 1.0325000000000013
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/e1ba125a-7f26-486e-bb52-9b46e415f4c9/Y2P2O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e1ba125a-7f26-486e-bb52-9b46e415f4c9/Y2P2O8/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 2 | 2 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2405.01 K
Uncertainty = 9734.51 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2405.0110374152005 9705.0168309052024
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 2 2 4
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0675000000000006
==============================
Iteration 1
Current scale = 1.0675000000000006
Pressure = 7225.216040
New scale = 1.0775000000000006
==============================
Iteration 2
Current scale = 1.0775000000000006
Pressure = 3789.266940
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0775000000000006
==============================
Iteration 1
Current scale = 1.0775000000000006
Pressure = -8229.322790
Step reduced to 0.005
New scale = 1.0725000000000007
==============================
Iteration 2
Current scale = 1.0725000000000007
Pressure = 5176.068180
Step reduced to 0.0025
New scale = 1.0750000000000006
==============================
Iteration 3
Current scale = 1.0750000000000006
Pressure = -2428.917370
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/e1ba125a-7f26-486e-bb52-9b46e415f4c9/Y2P2O8/Dir_lammps
['Y', 'P', 'O']
elements: ['Y', 'P', 'O']
counts: [18, 18, 72]
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/e1ba125a-7f26-486e-bb52-9b46e415f4c9/Y2P2O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e1ba125a-7f26-486e-bb52-9b46e415f4c9/Y2P2O8/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 2 | 2 | 4
2800 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2387.61 K
Uncertainty = 9428.70 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2387.6059865272000 9449.2078119456692
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 2 2 4
2800 0 2 2
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0750000000000006
==============================
Iteration 1
Current scale = 1.0750000000000006
Pressure = -1498.835570
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0750000000000006
==============================
Iteration 1
Current scale = 1.0750000000000006
Pressure = -4040.067820
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Wrote /projects/bhin/hqj/sluschi_auto/e1ba125a-7f26-486e-bb52-9b46e415f4c9/Y2P2O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e1ba125a-7f26-486e-bb52-9b46e415f4c9/Y2P2O8/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 2 | 2 | 4
2800 | 1 | 3 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2497.61 K
Uncertainty = 10061.53 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2497.6108237000003 10082.903900770280
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 2 2 4
2800 1 3 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 1 MD duplicate(s) at 3200.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0750000000000006
==============================
Iteration 1
Current scale = 1.0750000000000006
Pressure = 18739.059500
New scale = 1.0850000000000006
==============================
Iteration 2
Current scale = 1.0850000000000006
Pressure = 10799.890400
New scale = 1.0950000000000006
==============================
Iteration 3
Current scale = 1.0950000000000006
Pressure = 10215.067329
New scale = 1.1050000000000006
==============================
Iteration 4
Current scale = 1.1050000000000006
Pressure = -1935.893290
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/e1ba125a-7f26-486e-bb52-9b46e415f4c9/Y2P2O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e1ba125a-7f26-486e-bb52-9b46e415f4c9/Y2P2O8/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 2 | 2 | 4
2800 | 1 | 3 | 4
3200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2484.75 K
Uncertainty = 11842.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2484.7489525731999 11850.323737413470
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 2 2 4
2800 1 3 4
3200 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.1050000000000006
==============================
Iteration 1
Current scale = 1.1050000000000006
Pressure = -2307.997860
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.1050000000000006
==============================
Iteration 1
Current scale = 1.1050000000000006
Pressure = -786.214640
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.1050000000000006
==============================
Iteration 1
Current scale = 1.1050000000000006
Pressure = 2488.153870
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Wrote /projects/bhin/hqj/sluschi_auto/e1ba125a-7f26-486e-bb52-9b46e415f4c9/Y2P2O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e1ba125a-7f26-486e-bb52-9b46e415f4c9/Y2P2O8/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 2 | 2 | 4
2800 | 1 | 3 | 4
3200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2479.71 K
Uncertainty = 203.34 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2480.1889717033791 202.09895164820270
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 2 2 4
2800 1 3 4
3200 0 4 4
current fit
1 2480.1889717033791 202.09895164820270
possibilities:
current fit
1 2480.9137490109570 202.73241239446699
possibilities:
500.00000000000000 2 0 2
1 2480.3611790397017 203.99303509085399
1000.0000000000000 2 0 2
1 2480.8303621213249 198.49659701920663
1000.0000000000000 2 0 2
1 2480.7703893841622 200.61302610360974
1500.0000000000000 2 0 2
1 2481.6550349947638 190.97701764363399
1500.0000000000000 2 0 2
1 2481.9511036476288 191.39474426636892
2000.0000000000000 8 0 8
1 2508.4260692831735 149.91674654355654
2000.0000000000000 6 2 8
1 2319.2948205398998 10617.543375528090
2400.0000000000000 4 4 8
1 2457.0075090196328 182.30272728602742
2400.0000000000000 5 3 8
1 2537.8122839682710 180.39052113598282
2800.0000000000000 2 6 8
1 2471.4255487383734 176.14675508628426
2800.0000000000000 2 6 8
1 2470.6383287341750 175.35185426943815
3200.0000000000000 0 8 8
1 2446.1370325617995 146.95685574259036
750.00000000000000 4 0 4
1 2481.4393106794960 199.99741567620023
1250.0000000000000 4 0 4
1 2482.4397488229170 184.38764419171744
1750.0000000000000 4 0 4
1 2490.3640159708648 163.46924111894845
2200.0000000000000 3 1 4
1 2484.3177971508776 194.42186616007243
2600.0000000000000 1 3 4
1 2431.7843758106933 157.71674479808016
3000.0000000000000 0 4 4
1 2435.2989195623841 141.66701160583543
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3000, 3000, 4
Adaptive temp step = 100
3000
Start running job (temp, id) 3000 1000 ...
Using closest available scale or default: 1.1050000000000006
==============================
Iteration 1
Current scale = 1.1050000000000006
Pressure = -7070.281111
Step reduced to 0.005
New scale = 1.1000000000000008
==============================
Iteration 2
Current scale = 1.1000000000000008
Pressure = -8633.038534
New scale = 1.0950000000000009
==============================
Iteration 3
Current scale = 1.0950000000000009
Pressure = 2260.458100
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1100 ...
Using scale from current temperature folder: 1.0950000000000009
==============================
Iteration 1
Current scale = 1.0950000000000009
Pressure = -916.268432
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1200 ...
Using scale from current temperature folder: 1.0950000000000009
==============================
Iteration 1
Current scale = 1.0950000000000009
Pressure = -10060.192383
Step reduced to 0.005
New scale = 1.090000000000001
==============================
Iteration 2
Current scale = 1.090000000000001
Pressure = 5160.904970
Step reduced to 0.0025
New scale = 1.092500000000001
==============================
Iteration 3
Current scale = 1.092500000000001
Pressure = -6021.289620
Step reduced to 0.00125
New scale = 1.091250000000001
==============================
Iteration 4
Current scale = 1.091250000000001
Pressure = 1441.122100
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1300 ...
Using scale from current temperature folder: 1.091250000000001
==============================
Iteration 1
Current scale = 1.091250000000001
Pressure = -4588.159620
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/e1ba125a-7f26-486e-bb52-9b46e415f4c9/Y2P2O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e1ba125a-7f26-486e-bb52-9b46e415f4c9/Y2P2O8/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
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 2 | 2 | 4
2800 | 1 | 3 | 4
3000 | 0 | 4 | 4
3200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2435.33 K
Uncertainty = 142.37 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2434.9799597799683 141.36457497470252
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 2 2 4
2800 1 3 4
3000 0 4 4
3200 0 4 4
current fit
1 2434.9799597799683 141.36457497470252
possibilities:
current fit
1 2434.8550110392989 142.06078897346282
possibilities:
500.00000000000000 2 0 2
1 2435.8438394147092 142.12434456277819
1000.0000000000000 2 0 2
1 2435.2867137542189 141.86133971496608
1000.0000000000000 2 0 2
1 2435.2666756986346 142.43794176745661
1500.0000000000000 2 0 2
1 2437.8874675537982 139.12472757906738
1500.0000000000000 2 0 2
1 2437.1050595932425 139.25085639883554
2000.0000000000000 8 0 8
1 2468.6942645822755 116.90398145789571
2000.0000000000000 6 2 8
1 2271.2076777551647 181.26144485661490
2400.0000000000000 4 4 8
1 2418.4913820815445 121.49323871041450
2400.0000000000000 5 3 8
1 2486.8475834846681 111.82548897659385
2800.0000000000000 2 6 8
1 2447.1297257378842 144.45318597807250
2800.0000000000000 2 6 8
1 2447.8552470173959 143.87418812054486
3000.0000000000000 0 8 8
1 2423.5232680634172 128.42331199552217
3000.0000000000000 1 7 8
1 2452.4589391302247 160.46030074869512
3200.0000000000000 0 8 8
1 2430.2086699582114 131.10507987403048
750.00000000000000 4 0 4
1 2434.8579022610261 141.94788491333145
1250.0000000000000 4 0 4
1 2437.3842402437090 138.85171462514271
1750.0000000000000 4 0 4
1 2449.4896716298681 128.12320876178532
2200.0000000000000 3 1 4
1 2424.5634209875070 121.71892047737083
2600.0000000000000 1 3 4
1 2417.5699949973205 128.99236814190263
2900.0000000000000 0 4 4
1 2416.2562961429671 126.70066954192785
3100.0000000000000 0 4 4
1 2428.3567392910522 129.56175340296409
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 8 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3000, 3000, 4
Adaptive temp step = 100
3000
2400, 2400, 8
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1400 ...
Using scale from current temperature folder: 1.0325000000000013
==============================
Iteration 1
Current scale = 1.0325000000000013
Pressure = 2639.827810
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1500 ...
Using scale from current temperature folder: 1.0325000000000013
==============================
Iteration 1
Current scale = 1.0325000000000013
Pressure = -7272.649660
Step reduced to 0.005
New scale = 1.0275000000000014
==============================
Iteration 2
Current scale = 1.0275000000000014
Pressure = 9387.394800
Step reduced to 0.0025
New scale = 1.0300000000000014
==============================
Iteration 3
Current scale = 1.0300000000000014
Pressure = 1006.317760
Converged!
Now running full trajectory...
Job lease expired while running. Marked failed and abandoned.
Y2 P2 O8 1.0 5.5047234600000001 0.0024913100000000 -1.5825190099999999 -3.1208212500000001 4.5345842000000003 -1.5825190200000001 -0.0013077500000000 -0.0024913000000000 5.7276822899999997 Y P O 2 2 8 direct 0.1250000000000000 0.8750000000000000 0.2500000000000000 Y 0.8750000000000000 0.1250000000000000 0.7500000000000000 Y 0.3750000000000000 0.6250000000000000 0.7500000000000000 P 0.6250000000000000 0.3750000000000000 0.2500000000000000 P 0.7839455200000000 0.3592978400000000 0.0753533200000000 O 0.7085922000000000 0.7839455200000000 0.9246466800000001 O 0.3592978400000000 0.7839455200000000 0.5753533199999999 O 0.7839455200000000 0.7085922000000000 0.4246466800000000 O 0.2914078000000000 0.2160544800000000 0.0753533200000000 O 0.2160544800000000 0.6407021600000000 0.9246466800000001 O 0.2160544800000000 0.2914078000000000 0.5753533199999999 O 0.6407021600000000 0.2160544800000000 0.4246466800000000 O
No output files have been received yet.