=======================================================================================================
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 = 8
*** Generate a supercell from the current unitcell ***
The supercell is:
5.0901454116044738 5.0901454116044738 -5.0901454116044729
5.0901454116044738 5.0901454116044738 5.0901454116044746
5.0901454116044738 -5.0901454116044738 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
8.816 8.816 7.199 90.000 90.000 70.529
In UNIT-cell, number of atoms: 4 8 total: 12
Inverse Matrix is:
4.9114510447982880E-002 4.9114510447982866E-002 9.8229020895965746E-002
4.9114510447982880E-002 4.9114510447982866E-002 -9.8229020895965746E-002
-9.8229020895965746E-002 9.8229020895965746E-002 0.0000000000000000
In SUPER-cell, number of atoms: 16 32 total: 48
POSCAR_STRCT atoms = 48
Too few atoms: 48 < 50. Increasing radius from 8 to 9
====================================================================================================
/projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps
['Zr', 'O']
elements: ['Zr', 'O']
counts: [16, 32]
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 = 35800.835200
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -10594.609599
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 11852.462396
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 4
Current scale = 1.0075
Pressure = -251.193210
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 31802.409930
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = -15725.596870
Step reduced to 0.005
New scale = 1.0125000000000002
==============================
Iteration 3
Current scale = 1.0125000000000002
Pressure = 7397.645630
Step reduced to 0.0025
New scale = 1.0150000000000001
==============================
Iteration 4
Current scale = 1.0150000000000001
Pressure = -183.758073
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 24875.519541
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = -13266.995690
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 3
Current scale = 1.0200000000000002
Pressure = 7590.808120
Step reduced to 0.0025
New scale = 1.0225000000000002
==============================
Iteration 4
Current scale = 1.0225000000000002
Pressure = -4989.579291
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = 25002.945300
New scale = 1.0325000000000002
==============================
Iteration 2
Current scale = 1.0325000000000002
Pressure = -11591.756280
Step reduced to 0.005
New scale = 1.0275000000000003
==============================
Iteration 3
Current scale = 1.0275000000000003
Pressure = 9168.653689
Step reduced to 0.0025
New scale = 1.0300000000000002
==============================
Iteration 4
Current scale = 1.0300000000000002
Pressure = -8728.910409
Step reduced to 0.00125
New scale = 1.0287500000000003
==============================
Iteration 5
Current scale = 1.0287500000000003
Pressure = -855.513560
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/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 = 6626.36 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6618.0546537830915
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: 1.0287500000000003
==============================
Iteration 1
Current scale = 1.0287500000000003
Pressure = 53925.499340
New scale = 1.0387500000000003
==============================
Iteration 2
Current scale = 1.0387500000000003
Pressure = 14956.956430
New scale = 1.0487500000000003
==============================
Iteration 3
Current scale = 1.0487500000000003
Pressure = -11763.947520
Step reduced to 0.005
New scale = 1.0437500000000004
==============================
Iteration 4
Current scale = 1.0437500000000004
Pressure = 5322.699860
Step reduced to 0.0025
New scale = 1.0462500000000003
==============================
Iteration 5
Current scale = 1.0462500000000003
Pressure = 5649.820980
New scale = 1.0487500000000003
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2859.99 K
Uncertainty = 9747.61 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9742.7695523291532
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.0487500000000003
==============================
Iteration 1
Current scale = 1.0487500000000003
Pressure = 25973.523000
New scale = 1.0587500000000003
==============================
Iteration 2
Current scale = 1.0587500000000003
Pressure = 7020.938280
New scale = 1.0687500000000003
==============================
Iteration 3
Current scale = 1.0687500000000003
Pressure = 4020.740780
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2891.45 K
Uncertainty = 14280.65 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14260.813213261743
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0687500000000003
==============================
Iteration 1
Current scale = 1.0687500000000003
Pressure = -15727.114370
Step reduced to 0.005
New scale = 1.0637500000000004
==============================
Iteration 2
Current scale = 1.0637500000000004
Pressure = -19975.732638
New scale = 1.0587500000000005
==============================
Iteration 3
Current scale = 1.0587500000000005
Pressure = -7853.679940
New scale = 1.0537500000000006
==============================
Iteration 4
Current scale = 1.0537500000000006
Pressure = -7069.985750
New scale = 1.0487500000000007
==============================
Iteration 5
Current scale = 1.0487500000000007
Pressure = 9250.364190
Step reduced to 0.0025
New scale = 1.0512500000000007
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 0 | 1 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2889.21 K
Uncertainty = 14392.13 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14367.067338143595
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0487500000000003
==============================
Iteration 1
Current scale = 1.0487500000000003
Pressure = 5.163420
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0487500000000003
==============================
Iteration 1
Current scale = 1.0487500000000003
Pressure = -23349.750870
Step reduced to 0.005
New scale = 1.0437500000000004
==============================
Iteration 2
Current scale = 1.0437500000000004
Pressure = 402.584420
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0437500000000004
==============================
Iteration 1
Current scale = 1.0437500000000004
Pressure = 6089.960390
New scale = 1.0537500000000004
==============================
Iteration 2
Current scale = 1.0537500000000004
Pressure = -7009.035210
Step reduced to 0.005
New scale = 1.0487500000000005
==============================
Iteration 3
Current scale = 1.0487500000000005
Pressure = 16733.851150
Step reduced to 0.0025
New scale = 1.0512500000000005
==============================
Iteration 4
Current scale = 1.0512500000000005
Pressure = -13711.125223
Step reduced to 0.00125
New scale = 1.0500000000000005
==============================
Iteration 5
Current scale = 1.0500000000000005
Pressure = -1952.425930
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0512500000000007
==============================
Iteration 1
Current scale = 1.0512500000000007
Pressure = 7066.659170
New scale = 1.0612500000000007
==============================
Iteration 2
Current scale = 1.0612500000000007
Pressure = -9082.193480
Step reduced to 0.005
New scale = 1.0562500000000008
==============================
Iteration 3
Current scale = 1.0562500000000008
Pressure = 6825.583560
Step reduced to 0.0025
New scale = 1.0587500000000007
==============================
Iteration 4
Current scale = 1.0587500000000007
Pressure = -11364.375406
Step reduced to 0.00125
New scale = 1.0575000000000008
==============================
Iteration 5
Current scale = 1.0575000000000008
Pressure = -4949.333230
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0575000000000008
==============================
Iteration 1
Current scale = 1.0575000000000008
Pressure = 3855.783770
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0575000000000008
==============================
Iteration 1
Current scale = 1.0575000000000008
Pressure = -11559.839680
Step reduced to 0.005
New scale = 1.0525000000000009
==============================
Iteration 2
Current scale = 1.0525000000000009
Pressure = -4919.973766
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 6
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 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2872.43 K
Uncertainty = 307.36 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2872.8599771501877 306.78084607179306
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 3 1 4
3200 0 4 4
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.0287500000000003
==============================
Iteration 1
Current scale = 1.0287500000000003
Pressure = 30359.953700
New scale = 1.0387500000000003
==============================
Iteration 2
Current scale = 1.0387500000000003
Pressure = -717.585140
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
2400, 2400, 1
Adaptive temp step = 100
2400
Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 1 | 0 | 1
2800 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2872.35 K
Uncertainty = 184.27 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2873.4271545181841 183.43655482243173
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 3 1 4
3200 0 4 4
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0387500000000003
==============================
Iteration 1
Current scale = 1.0387500000000003
Pressure = 6110.648560
New scale = 1.0487500000000003
==============================
Iteration 2
Current scale = 1.0487500000000003
Pressure = -15110.675270
Step reduced to 0.005
New scale = 1.0437500000000004
==============================
Iteration 3
Current scale = 1.0437500000000004
Pressure = -21453.631310
New scale = 1.0387500000000005
==============================
Iteration 4
Current scale = 1.0387500000000005
Pressure = -248.988670
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0387500000000005
==============================
Iteration 1
Current scale = 1.0387500000000005
Pressure = -2007.748640
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0387500000000005
==============================
Iteration 1
Current scale = 1.0387500000000005
Pressure = 4918.000910
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 6
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 | 4 | 0 | 4
2800 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2879.40 K
Uncertainty = 114.69 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2879.8474596941865 116.16265099091315
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 3 1 4
3200 0 4 4
3600 0 1 1
current fit
1 2879.8474596941865 116.16265099091315
possibilities:
current fit
0 2879.8474596941865 116.16265099091315
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 -9.317715 0.128494 1004.537067 12.158064 -406.233278 0.00000061 up 1.100e-06
1500/1 -9.244917 0.190136 1486.440025 12.419003 2535.366989 0.00000064 up 6.550e-07
2000/1 -9.162258 0.257900 2016.204910 12.688972 -188.963885 0.00000092 up 3.130e-07
2400/1 -9.100471 0.310514 2427.527955 12.952387 -1246.190610 -0.00000429 down 4.770e-08
2400/2 -9.087627 0.306576 2396.738610 12.907961 391.253065 -0.00000167 down 1.090e-06
2400/3 -9.092865 0.300108 2346.175665 12.970338 1783.254409 -0.00000340 down 1.130e-07
2400/4 -9.094862 0.304812 2382.952020 12.972407 -188.544177 -0.00000853 down 2.000e-07
2800/1 -8.990320 0.358520 2802.825290 13.390983 -11890.337175 -0.00000778 down 1.120e-06
2800/2 -8.944408 0.359753 2812.466615 13.549784 -7678.469859 -0.00000155 down 2.030e-06
2800/3 -8.965982 0.357731 2796.660575 13.531224 -15845.321556 0.00000148 up 1.780e-06
2800/4 -8.943606 0.354748 2773.335555 13.347137 11240.241070 0.00000266 up 3.050e-06
3200/1 -8.837377 0.406372 3176.924555 13.900305 13047.144525 0.00000787 up 1.020e-05
3200/2 -8.786699 0.409174 3198.827015 14.807178 27676.349915 0.00000546 up 3.670e-05
3200/3 -8.786178 0.407198 3183.383130 14.977665 24378.620820 0.00000542 up 4.700e-05
3200/4 -8.806145 0.402709 3148.289530 14.067663 44582.107545 0.00000777 up 3.800e-05
3600/1 -8.696691 0.466010 3643.160245 15.655307 22303.212280 0.00000855 up 9.100e-05
500/1 -9.402118 0.065073 508.724442 11.983571 -2831.958631 -0.00000048 down 4.680e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 6
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 | 4 | 0 | 4
2800 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2879.09 K
Uncertainty = 115.14 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/cost_table.out
Collected 71 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 71
Total wall time = 7:29:31
Total seconds = 26971
Total GPU hours = 7.49
====================================
/projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps
['Zr', 'O']
elements: ['Zr', 'O']
counts: [16, 32]
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/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 6
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 | 4 | 0 | 4
2800 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2878.71 K
Uncertainty = 114.76 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2878.9334847822793 114.57769389430206
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 3 1 4
3200 0 4 4
3600 0 1 1
current fit
1 2878.9334847822793 114.57769389430206
possibilities:
current fit
0 2878.9334847822793 114.57769389430206
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 8 MD duplicate(s) at 2800.0000000000000 K
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: 1.0525000000000009
==============================
Iteration 1
Current scale = 1.0525000000000009
Pressure = -17553.473540
Step reduced to 0.005
New scale = 1.047500000000001
==============================
Iteration 2
Current scale = 1.047500000000001
Pressure = 7233.364760
Step reduced to 0.0025
New scale = 1.050000000000001
==============================
Iteration 3
Current scale = 1.050000000000001
Pressure = -7326.812440
Step reduced to 0.00125
New scale = 1.048750000000001
==============================
Iteration 4
Current scale = 1.048750000000001
Pressure = -6994.257637
New scale = 1.047500000000001
==============================
Iteration 5
Current scale = 1.047500000000001
Pressure = 2957.784890
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1100 ...
Using scale from current temperature folder: 1.047500000000001
==============================
Iteration 1
Current scale = 1.047500000000001
Pressure = -5228.635430
Step reduced to 0.005
New scale = 1.042500000000001
==============================
Iteration 2
Current scale = 1.042500000000001
Pressure = 22363.711410
Step reduced to 0.0025
New scale = 1.045000000000001
==============================
Iteration 3
Current scale = 1.045000000000001
Pressure = 2282.876610
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1200 ...
Using scale from current temperature folder: 1.045000000000001
==============================
Iteration 1
Current scale = 1.045000000000001
Pressure = 11874.745710
New scale = 1.055000000000001
==============================
Iteration 2
Current scale = 1.055000000000001
Pressure = -34.783710
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1300 ...
Using scale from current temperature folder: 1.055000000000001
==============================
Iteration 1
Current scale = 1.055000000000001
Pressure = -5559.708990
Step reduced to 0.005
New scale = 1.0500000000000012
==============================
Iteration 2
Current scale = 1.0500000000000012
Pressure = 12036.489860
Step reduced to 0.0025
New scale = 1.052500000000001
==============================
Iteration 3
Current scale = 1.052500000000001
Pressure = -5626.937300
Step reduced to 0.00125
New scale = 1.0512500000000011
==============================
Iteration 4
Current scale = 1.0512500000000011
Pressure = 9565.255350
Step reduced to 0.000625
New scale = 1.0518750000000012
==============================
Iteration 5
Current scale = 1.0518750000000012
Pressure = -5878.634890
Step reduced to 0.0003125
New scale = 1.0515625000000013
Now running full trajectory...
Completed!
==============================
2800, 2800, 8
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1400 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = -14243.609395
Step reduced to 0.005
New scale = 1.0450000000000006
==============================
Iteration 2
Current scale = 1.0450000000000006
Pressure = 3154.313950
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1500 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = -14892.403759
Step reduced to 0.005
New scale = 1.0400000000000007
==============================
Iteration 2
Current scale = 1.0400000000000007
Pressure = 7742.887360
Step reduced to 0.0025
New scale = 1.0425000000000006
==============================
Iteration 3
Current scale = 1.0425000000000006
Pressure = 6067.175830
New scale = 1.0450000000000006
==============================
Iteration 4
Current scale = 1.0450000000000006
Pressure = -3088.415476
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1600 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = 5370.969300
New scale = 1.0550000000000006
==============================
Iteration 2
Current scale = 1.0550000000000006
Pressure = -13577.829659
Step reduced to 0.005
New scale = 1.0500000000000007
==============================
Iteration 3
Current scale = 1.0500000000000007
Pressure = -16163.981483
New scale = 1.0450000000000008
==============================
Iteration 4
Current scale = 1.0450000000000008
Pressure = -9215.505867
New scale = 1.040000000000001
==============================
Iteration 5
Current scale = 1.040000000000001
Pressure = 1089.381630
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1700 ...
Using scale from current temperature folder: 1.040000000000001
==============================
Iteration 1
Current scale = 1.040000000000001
Pressure = 7952.014404
New scale = 1.050000000000001
==============================
Iteration 2
Current scale = 1.050000000000001
Pressure = 840.126365
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.out
Collected 25 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 10
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 | 4 | 0 | 4
2800 | 6 | 2 | 8
3000 | 1 | 3 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2894.94 K
Uncertainty = 80.76 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2895.1900442779761 79.987749050311010
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 6 2 8
3000 1 3 4
3200 0 4 4
3600 0 1 1
current fit
1 2895.1900442779761 79.987749050311010
possibilities:
current fit
1 2894.6407418628951 79.829099184824059
possibilities:
500.00000000000000 2 0 2
1 2895.1693738806075 80.664366729459346
1000.0000000000000 2 0 2
1 2894.8142759117627 80.221626522754249
1000.0000000000000 2 0 2
1 2895.3522984373367 80.762933390500052
1500.0000000000000 2 0 2
1 2894.9574529581291 79.972407468251276
1500.0000000000000 2 0 2
1 2894.9591942910797 79.809029594035508
2000.0000000000000 2 0 2
1 2894.3911645332282 79.521988959235841
2000.0000000000000 2 0 2
1 2895.4058484217485 79.698807266708172
2400.0000000000000 8 0 8
1 2896.8283413393942 72.695786151388333
2400.0000000000000 7 1 8
1 2911.6140811234504 214.82942448878379
2800.0000000000000 12 4 16
1 2907.0431890673362 69.606717867261253
2800.0000000000000 10 6 16
1 2860.1883359480830 77.508773576955051
3000.0000000000000 2 6 8
1 2887.1799526358236 68.627916343902086
3000.0000000000000 3 5 8
1 2923.5681760034327 85.446094506646929
3200.0000000000000 0 8 8
1 2880.3221986782642 61.360284662672399
3200.0000000000000 1 7 8
1 2912.4687239832460 92.240251409353903
3600.0000000000000 0 2 2
1 2892.3857708921341 75.550231116460850
750.00000000000000 4 0 4
1 2895.0039261024908 80.299019041803589
1250.0000000000000 4 0 4
1 2895.4951511869585 80.115728800476305
1750.0000000000000 4 0 4
1 2894.9066386671470 79.396224655453508
2200.0000000000000 4 0 4
1 2895.5785099778791 75.614423332923195
2600.0000000000000 3 1 4
1 2887.1026876508317 108.79475362825497
2900.0000000000000 2 2 4
1 2897.2801477012135 71.481161414243644
3100.0000000000000 0 4 4
1 2873.4388442507011 58.665003244091174
3400.0000000000000 0 4 4
1 2886.4864550231914 66.898847423615294
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3100.0000000000000 K
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
3000, 3000, 4
Adaptive temp step = 100
3000
3200, 3200, 4
Adaptive temp step = 100
3200
3100, 3100, 4
Adaptive temp step = 100
3100
Start running job (temp, id) 3100 1000 ...
Using closest available scale or default: 1.0525000000000009
==============================
Iteration 1
Current scale = 1.0525000000000009
Pressure = -2024.265630
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3100 1100 ...
Using scale from current temperature folder: 1.0525000000000009
==============================
Iteration 1
Current scale = 1.0525000000000009
Pressure = 5481.982570
New scale = 1.0625000000000009
==============================
Iteration 2
Current scale = 1.0625000000000009
Pressure = -1880.346340
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3100 1200 ...
Using scale from current temperature folder: 1.0625000000000009
==============================
Iteration 1
Current scale = 1.0625000000000009
Pressure = -10157.662560
Step reduced to 0.005
New scale = 1.057500000000001
==============================
Iteration 2
Current scale = 1.057500000000001
Pressure = -3782.437730
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3100 1300 ...
Using scale from current temperature folder: 1.057500000000001
==============================
Iteration 1
Current scale = 1.057500000000001
Pressure = -16404.268100
Step reduced to 0.005
New scale = 1.052500000000001
==============================
Iteration 2
Current scale = 1.052500000000001
Pressure = 12876.436280
Step reduced to 0.0025
New scale = 1.055000000000001
==============================
Iteration 3
Current scale = 1.055000000000001
Pressure = 11072.015040
New scale = 1.057500000000001
==============================
Iteration 4
Current scale = 1.057500000000001
Pressure = -14404.491370
Step reduced to 0.00125
New scale = 1.056250000000001
==============================
Iteration 5
Current scale = 1.056250000000001
Pressure = -5424.033840
New scale = 1.055000000000001
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.out
Collected 29 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 14
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 | 4 | 0 | 4
2800 | 6 | 2 | 8
3000 | 1 | 3 | 4
3100 | 0 | 4 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2873.49 K
Uncertainty = 58.56 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2873.6970502838462 58.392263980838273
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 6 2 8
3000 1 3 4
3100 0 4 4
3200 0 4 4
3600 0 1 1
current fit
1 2873.6970502838462 58.392263980838273
possibilities:
current fit
1 2873.8253673676813 58.471826431432724
possibilities:
500.00000000000000 2 0 2
1 2873.6937507825924 58.675299339170600
1000.0000000000000 2 0 2
1 2873.3979663098144 58.334433321475807
1000.0000000000000 2 0 2
1 2873.3815207270973 58.569210003339400
1500.0000000000000 2 0 2
1 2873.8725894140284 58.120353251619335
1500.0000000000000 2 0 2
1 2873.5867931308894 58.255425775775940
2000.0000000000000 2 0 2
1 2873.2626022889872 58.525024262695794
2000.0000000000000 2 0 2
1 2873.3578445893013 58.482561629795647
2400.0000000000000 8 0 8
1 2876.3651697496748 55.111330321523113
2400.0000000000000 7 1 8
1 2819.1715327155571 99.189671041473304
2800.0000000000000 12 4 16
1 2881.9059484076852 45.831126870241569
2800.0000000000000 10 6 16
1 2841.1984109735827 52.699668932791582
3000.0000000000000 2 6 8
1 2876.0885810275786 56.780279677568693
3000.0000000000000 3 5 8
1 2898.6162272181068 62.344605762002971
3100.0000000000000 0 8 8
1 2866.1695735618569 51.629793549785745
3100.0000000000000 1 7 8
1 2883.4235803434299 65.735045981497734
3200.0000000000000 0 8 8
1 2870.5445872905480 53.514849028887248
3200.0000000000000 0 8 8
1 2869.9780533410026 53.728795214106214
3600.0000000000000 0 2 2
1 2873.5181117549146 57.965360625132412
750.00000000000000 4 0 4
1 2873.5694742896671 58.267780612677093
1250.0000000000000 4 0 4
1 2873.3624223264678 58.412354897836309
1750.0000000000000 4 0 4
1 2873.7616284292299 58.736452982020502
2200.0000000000000 4 0 4
1 2874.4295867950814 57.231462507812452
2600.0000000000000 3 1 4
1 2846.6908908325831 70.062446499433975
2900.0000000000000 2 2 4
1 2879.8492207289883 52.044597700193258
3050.0000000000000 0 4 4
1 2862.7776997482306 50.353118282478405
3150.0000000000000 0 4 4
1 2868.7629392068784 52.695264112326250
3400.0000000000000 0 4 4
1 2872.6509869267011 55.986783989207012
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3100.0000000000000 K
next job: 4 MD duplicate(s) at 3050.0000000000000 K
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
3000, 3000, 4
Adaptive temp step = 100
3000
3100, 3100, 4
Adaptive temp step = 100
3100
3050, 3050, 4
Adaptive temp step = 100
3050
Start running job (temp, id) 3050 1000 ...
Using closest available scale or default: 1.055000000000001
==============================
Iteration 1
Current scale = 1.055000000000001
Pressure = -20453.519183
Step reduced to 0.005
New scale = 1.0500000000000012
==============================
Iteration 2
Current scale = 1.0500000000000012
Pressure = -941.030284
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3050 1100 ...
Using scale from current temperature folder: 1.0500000000000012
==============================
Iteration 1
Current scale = 1.0500000000000012
Pressure = 9837.164190
New scale = 1.0600000000000012
==============================
Iteration 2
Current scale = 1.0600000000000012
Pressure = -6989.893340
Step reduced to 0.005
New scale = 1.0550000000000013
==============================
Iteration 3
Current scale = 1.0550000000000013
Pressure = -15023.117370
New scale = 1.0500000000000014
==============================
Iteration 4
Current scale = 1.0500000000000014
Pressure = 2972.555767
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3050 1200 ...
Using scale from current temperature folder: 1.0500000000000014
==============================
Iteration 1
Current scale = 1.0500000000000014
Pressure = 9183.485320
New scale = 1.0600000000000014
==============================
Iteration 2
Current scale = 1.0600000000000014
Pressure = -22078.428300
Step reduced to 0.005
New scale = 1.0550000000000015
==============================
Iteration 3
Current scale = 1.0550000000000015
Pressure = 14002.817080
Step reduced to 0.0025
New scale = 1.0575000000000014
==============================
Iteration 4
Current scale = 1.0575000000000014
Pressure = -13077.416730
Step reduced to 0.00125
New scale = 1.0562500000000015
==============================
Iteration 5
Current scale = 1.0562500000000015
Pressure = 8459.861970
Step reduced to 0.000625
New scale = 1.0568750000000016
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3050 1300 ...
Using scale from current temperature folder: 1.0568750000000016
==============================
Iteration 1
Current scale = 1.0568750000000016
Pressure = -19586.949370
Step reduced to 0.005
New scale = 1.0518750000000017
==============================
Iteration 2
Current scale = 1.0518750000000017
Pressure = -9673.302140
New scale = 1.0468750000000018
==============================
Iteration 3
Current scale = 1.0468750000000018
Pressure = 16387.499660
Step reduced to 0.0025
New scale = 1.0493750000000017
==============================
Iteration 4
Current scale = 1.0493750000000017
Pressure = -4816.556480
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.out
Collected 33 folders
Wrote phase_pred.csv
Label counts:
solid = 17
liquid = 16
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 | 4 | 0 | 4
2800 | 6 | 2 | 8
3000 | 1 | 3 | 4
3050 | 2 | 2 | 4
3100 | 0 | 4 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2902.46 K
Uncertainty = 69.78 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2902.7808255243949 69.597582622377686
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 6 2 8
3000 1 3 4
3050 2 2 4
3100 0 4 4
3200 0 4 4
3600 0 1 1
current fit
1 2902.7808255243949 69.597582622377686
possibilities:
current fit
1 2902.4661770299881 69.710107315231710
possibilities:
500.00000000000000 2 0 2
1 2902.2579921264605 69.662076795464870
1000.0000000000000 2 0 2
1 2902.5125109663200 69.650930969032700
1000.0000000000000 2 0 2
1 2902.8953200360061 69.850550424785780
1500.0000000000000 2 0 2
1 2902.6302530204030 69.683395111716749
1500.0000000000000 2 0 2
1 2903.3789765924071 69.295534342548194
2000.0000000000000 2 0 2
1 2902.9433797863226 69.197875598598131
2000.0000000000000 2 0 2
1 2902.9853321512633 69.244015734735328
2400.0000000000000 8 0 8
1 2908.4838296299245 62.772932326697095
2400.0000000000000 7 1 8
1 2851.5962210953785 106.72840501066800
2800.0000000000000 12 4 16
1 2912.6930316347093 54.857285711482298
2800.0000000000000 10 6 16
1 2863.3480622512275 68.303078941452810
3000.0000000000000 2 6 8
1 2895.1268767008628 65.535538966643699
3000.0000000000000 5 3 8
1 2970.4721404651664 73.937232107710940
3050.0000000000000 4 4 8
1 2921.7011040001457 73.076651109785658
3050.0000000000000 2 6 8
1 2884.3007817027933 61.977519049716747
3100.0000000000000 0 8 8
1 2891.0171871421171 61.205062040831805
3100.0000000000000 2 6 8
1 2923.5412233681113 79.654721839751801
3200.0000000000000 0 8 8
1 2897.5947785419958 62.417005930569829
3200.0000000000000 0 8 8
1 2897.2113252258905 62.043155588900731
3600.0000000000000 0 2 2
1 2902.5880558862264 68.241760294698324
750.00000000000000 4 0 4
1 2902.4256852707626 69.652266477908668
1250.0000000000000 4 0 4
1 2902.8153866723601 69.602098396708072
1750.0000000000000 4 0 4
1 2903.1905695433761 69.146471976896052
2200.0000000000000 4 0 4
1 2905.0773827806447 66.259983148379419
2600.0000000000000 3 1 4
1 2877.1486075106336 78.643202601844990
2900.0000000000000 2 2 4
1 2901.2830402966247 63.829833244377973
3025.0000000000000 1 3 4
1 2899.0596922852428 65.945591325956215
3075.0000000000000 1 3 4
1 2903.5814103098505 69.076506558487978
3150.0000000000000 0 4 4
1 2895.0684278789063 61.496123362139222
3400.0000000000000 0 4 4
1 2901.4472722339760 64.572602129364853
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3050.0000000000000 K
next job: 4 MD duplicate(s) at 3050.0000000000000 K
next job: 4 MD duplicate(s) at 3100.0000000000000 K
next job: 8 MD duplicate(s) at 3100.0000000000000 K
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
3000, 3000, 4
Adaptive temp step = 100
3000
3050, 3050, 4
Adaptive temp step = 100
3050
3050, 3050, 4
Adaptive temp step = 100
3050
3100, 3100, 4
Adaptive temp step = 100
3100
3100, 3100, 8
Adaptive temp step = 100
3100
Start running job (temp, id) 3100 1400 ...
Using scale from current temperature folder: 1.055000000000001
==============================
Iteration 1
Current scale = 1.055000000000001
Pressure = -2475.638690
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3100 1500 ...
Using scale from current temperature folder: 1.055000000000001
==============================
Iteration 1
Current scale = 1.055000000000001
Pressure = 6220.874000
New scale = 1.065000000000001
==============================
Iteration 2
Current scale = 1.065000000000001
Pressure = -22144.503990
Step reduced to 0.005
New scale = 1.0600000000000012
==============================
Iteration 3
Current scale = 1.0600000000000012
Pressure = -27262.075900
New scale = 1.0550000000000013
==============================
Iteration 4
Current scale = 1.0550000000000013
Pressure = -2981.662790
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3100 1600 ...
Using scale from current temperature folder: 1.0550000000000013
==============================
Iteration 1
Current scale = 1.0550000000000013
Pressure = -15248.283556
Step reduced to 0.005
New scale = 1.0500000000000014
==============================
Iteration 2
Current scale = 1.0500000000000014
Pressure = -1275.014570
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3100 1700 ...
Using scale from current temperature folder: 1.0500000000000014
==============================
Iteration 1
Current scale = 1.0500000000000014
Pressure = 19500.368490
New scale = 1.0600000000000014
==============================
Iteration 2
Current scale = 1.0600000000000014
Pressure = -13230.180420
Step reduced to 0.005
New scale = 1.0550000000000015
==============================
Iteration 3
Current scale = 1.0550000000000015
Pressure = -10794.359070
New scale = 1.0500000000000016
==============================
Iteration 4
Current scale = 1.0500000000000016
Pressure = -1936.960813
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.out
Collected 37 folders
Wrote phase_pred.csv
Label counts:
solid = 18
liquid = 19
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 | 4 | 0 | 4
2800 | 6 | 2 | 8
3000 | 1 | 3 | 4
3050 | 2 | 2 | 4
3100 | 1 | 7 | 8
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2904.78 K
Uncertainty = 70.29 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2904.6092788720180 70.278673295599134
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 6 2 8
3000 1 3 4
3050 2 2 4
3100 1 7 8
3200 0 4 4
3600 0 1 1
current fit
1 2904.6092788720180 70.278673295599134
possibilities:
current fit
1 2905.0547509250032 70.053965200876220
possibilities:
500.00000000000000 2 0 2
1 2904.7228197614818 69.949006309589834
1000.0000000000000 2 0 2
1 2904.7907843023036 70.069759844936499
1000.0000000000000 2 0 2
1 2905.1502493746912 70.114924179064047
1500.0000000000000 2 0 2
1 2904.8241503839104 70.029627349594008
1500.0000000000000 2 0 2
1 2904.6396396821660 70.470412368367022
2000.0000000000000 2 0 2
1 2905.0138019991414 69.370420723508317
2000.0000000000000 2 0 2
1 2905.4917288960910 69.096538511464544
2400.0000000000000 8 0 8
1 2911.6371480800999 62.322124735920937
2400.0000000000000 7 1 8
1 2846.3008304669734 99.797798140504810
2800.0000000000000 12 4 16
1 2916.0643812902813 53.538094992734543
2800.0000000000000 10 6 16
1 2864.2925573949456 69.704673231317571
3000.0000000000000 2 6 8
1 2896.7589058063404 66.943223327245278
3000.0000000000000 5 3 8
1 2964.5346224658692 66.456452072075336
3050.0000000000000 4 4 8
1 2921.3748824471359 71.329969913200244
3050.0000000000000 2 6 8
1 2887.9971962533700 64.568433850253030
3100.0000000000000 2 14 16
1 2897.1906431949019 65.431454812236922
3100.0000000000000 4 12 16
1 2919.3071072507282 75.480672859446386
3200.0000000000000 0 8 8
1 2901.5492486118360 63.474321453720670
3200.0000000000000 0 8 8
1 2901.6961174648495 63.690832687650833
3600.0000000000000 0 2 2
1 2905.1672569603597 69.043789979429192
750.00000000000000 4 0 4
1 2905.0733987431813 70.088384945888095
1250.0000000000000 4 0 4
1 2904.9631766248185 70.300283461959410
1750.0000000000000 4 0 4
1 2905.2835692755611 69.758179830209244
2200.0000000000000 4 0 4
1 2907.7805175879462 65.858199453765295
2600.0000000000000 3 1 4
1 2878.3983594907522 75.756900614742506
2900.0000000000000 2 2 4
1 2902.8412223129735 64.240652140503755
3025.0000000000000 1 3 4
1 2900.6201437969630 67.186005021349146
3075.0000000000000 1 3 4
1 2905.1285387998332 68.985197938817223
3150.0000000000000 0 4 4
1 2898.9231897901100 63.926461533010375
3400.0000000000000 0 4 4
1 2905.8365301051736 64.644546836239954
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3050.0000000000000 K
next job: 4 MD duplicate(s) at 3050.0000000000000 K
next job: 4 MD duplicate(s) at 3100.0000000000000 K
next job: 4 MD duplicate(s) at 3100.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 16 MD duplicate(s) at 2800.0000000000000 K
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
3000, 3000, 4
Adaptive temp step = 100
3000
3050, 3050, 4
Adaptive temp step = 100
3050
3050, 3050, 4
Adaptive temp step = 100
3050
3100, 3100, 4
Adaptive temp step = 100
3100
3100, 3100, 4
Adaptive temp step = 100
3100
3200, 3200, 4
Adaptive temp step = 100
3200
2800, 2800, 16
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1800 ...
Using scale from current temperature folder: 1.050000000000001
==============================
Iteration 1
Current scale = 1.050000000000001
Pressure = -1421.235597
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1900 ...
Using scale from current temperature folder: 1.050000000000001
==============================
Iteration 1
Current scale = 1.050000000000001
Pressure = -16566.246160
Step reduced to 0.005
New scale = 1.045000000000001
==============================
Iteration 2
Current scale = 1.045000000000001
Pressure = 3216.363880
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 2000 ...
Using scale from current temperature folder: 1.045000000000001
==============================
Iteration 1
Current scale = 1.045000000000001
Pressure = 6080.012670
New scale = 1.055000000000001
==============================
Iteration 2
Current scale = 1.055000000000001
Pressure = -26362.640610
Step reduced to 0.005
New scale = 1.0500000000000012
==============================
Iteration 3
Current scale = 1.0500000000000012
Pressure = -15232.976910
New scale = 1.0450000000000013
==============================
Iteration 4
Current scale = 1.0450000000000013
Pressure = -4087.408100
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 2100 ...
Using scale from current temperature folder: 1.0450000000000013
==============================
Iteration 1
Current scale = 1.0450000000000013
Pressure = 9100.015146
New scale = 1.0550000000000013
==============================
Iteration 2
Current scale = 1.0550000000000013
Pressure = -20961.207780
Step reduced to 0.005
New scale = 1.0500000000000014
==============================
Iteration 3
Current scale = 1.0500000000000014
Pressure = -3713.999971
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 2200 ...
Using scale from current temperature folder: 1.0500000000000014
==============================
Iteration 1
Current scale = 1.0500000000000014
Pressure = -8756.989580
Step reduced to 0.005
New scale = 1.0450000000000015
==============================
Iteration 2
Current scale = 1.0450000000000015
Pressure = 4551.721975
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 2300 ...
Using scale from current temperature folder: 1.0450000000000015
==============================
Iteration 1
Current scale = 1.0450000000000015
Pressure = -6141.364720
Step reduced to 0.005
New scale = 1.0400000000000016
==============================
Iteration 2
Current scale = 1.0400000000000016
Pressure = 10983.950830
Step reduced to 0.0025
New scale = 1.0425000000000015
==============================
Iteration 3
Current scale = 1.0425000000000015
Pressure = 13020.748080
New scale = 1.0450000000000015
==============================
Iteration 4
Current scale = 1.0450000000000015
Pressure = 13907.784948
New scale = 1.0475000000000014
==============================
Iteration 5
Current scale = 1.0475000000000014
Pressure = -16794.011798
Step reduced to 0.00125
New scale = 1.0462500000000015
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 2400 ...
Using scale from current temperature folder: 1.0462500000000015
==============================
Iteration 1
Current scale = 1.0462500000000015
Pressure = -6023.566325
Step reduced to 0.005
New scale = 1.0412500000000016
==============================
Iteration 2
Current scale = 1.0412500000000016
Pressure = 14977.052000
Step reduced to 0.0025
New scale = 1.0437500000000015
==============================
Iteration 3
Current scale = 1.0437500000000015
Pressure = 2640.674210
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 2500 ...
Using scale from current temperature folder: 1.0437500000000015
==============================
Iteration 1
Current scale = 1.0437500000000015
Pressure = -8528.481610
Step reduced to 0.005
New scale = 1.0387500000000016
==============================
Iteration 2
Current scale = 1.0387500000000016
Pressure = 16630.086000
Step reduced to 0.0025
New scale = 1.0412500000000016
==============================
Iteration 3
Current scale = 1.0412500000000016
Pressure = 12095.039240
New scale = 1.0437500000000015
==============================
Iteration 4
Current scale = 1.0437500000000015
Pressure = 3055.242950
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.out
Collected 45 folders
Wrote phase_pred.csv
Label counts:
solid = 23
liquid = 22
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 | 4 | 0 | 4
2800 | 11 | 5 | 16
3000 | 1 | 3 | 4
3050 | 2 | 2 | 4
3100 | 1 | 7 | 8
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2892.20 K
Uncertainty = 60.50 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.8569141330831 60.640490020731598
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 11 5 16
3000 1 3 4
3050 2 2 4
3100 1 7 8
3200 0 4 4
3600 0 1 1
current fit
1 2891.8569141330831 60.640490020731598
possibilities:
current fit
1 2892.2463478999543 60.724630841310628
possibilities:
500.00000000000000 2 0 2
1 2891.8729302527208 60.612458945726210
1000.0000000000000 2 0 2
1 2891.9728252976643 60.509713511013430
1000.0000000000000 2 0 2
1 2892.0239639830611 60.843391300547644
1500.0000000000000 2 0 2
1 2892.0167548157283 60.460934654719573
1500.0000000000000 2 0 2
1 2892.4952818358679 60.631641459767160
2000.0000000000000 2 0 2
1 2892.2991384256816 59.733779920165325
2000.0000000000000 2 0 2
1 2892.5891933333182 60.165412057402634
2400.0000000000000 8 0 8
1 2896.3353715634985 55.409094970467727
2400.0000000000000 6 2 8
1 2823.3799278068905 137.22020103225103
3000.0000000000000 2 6 8
1 2886.4932600601364 56.947925564522642
3000.0000000000000 4 4 8
1 2922.6596254715673 64.719332634996178
3050.0000000000000 4 4 8
1 2906.5483538396074 63.925230469677963
3050.0000000000000 2 6 8
1 2876.9995419259985 53.299527050497304
3100.0000000000000 2 14 16
1 2883.5257433313318 54.160826014331789
3100.0000000000000 4 12 16
1 2907.0664080097299 66.016851147446374
3200.0000000000000 0 8 8
1 2885.8070377383583 53.545764716395830
3200.0000000000000 0 8 8
1 2885.6782954081841 53.528383512581257
3600.0000000000000 0 2 2
1 2892.0423485240249 59.158604670571158
750.00000000000000 4 0 4
1 2892.1100673693777 60.563591534928797
1250.0000000000000 4 0 4
1 2892.2722712429327 60.548237312088077
1750.0000000000000 4 0 4
1 2892.0385868099229 60.469393304950209
2200.0000000000000 4 0 4
1 2893.7233042735625 57.884592296975590
2600.0000000000000 3 1 4
1 2879.6493922907966 65.363469238055941
2900.0000000000000 1 3 4
1 2873.2300081093322 58.398176512996194
3025.0000000000000 1 3 4
1 2888.6032722121008 57.663622068292192
3075.0000000000000 1 3 4
1 2892.3181861416106 58.977624725621745
3150.0000000000000 0 4 4
1 2884.1924245331793 53.273108227960144
3400.0000000000000 0 4 4
1 2889.8785197294869 55.727512551968772
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3050.0000000000000 K
next job: 4 MD duplicate(s) at 3050.0000000000000 K
next job: 4 MD duplicate(s) at 3100.0000000000000 K
next job: 4 MD duplicate(s) at 3100.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3150.0000000000000 K
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
3000, 3000, 4
Adaptive temp step = 100
3000
3050, 3050, 4
Adaptive temp step = 100
3050
3050, 3050, 4
Adaptive temp step = 100
3050
3100, 3100, 4
Adaptive temp step = 100
3100
3100, 3100, 4
Adaptive temp step = 100
3100
3200, 3200, 4
Adaptive temp step = 100
3200
3150, 3150, 4
Adaptive temp step = 100
3150
Start running job (temp, id) 3150 1000 ...
Using closest available scale or default: 1.0500000000000016
==============================
Iteration 1
Current scale = 1.0500000000000016
Pressure = -2764.892540
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3150 1100 ...
Using scale from current temperature folder: 1.0500000000000016
==============================
Iteration 1
Current scale = 1.0500000000000016
Pressure = -7667.410780
Step reduced to 0.005
New scale = 1.0450000000000017
==============================
Iteration 2
Current scale = 1.0450000000000017
Pressure = 21207.453490
Step reduced to 0.0025
New scale = 1.0475000000000017
==============================
Iteration 3
Current scale = 1.0475000000000017
Pressure = 5346.592731
New scale = 1.0500000000000016
==============================
Iteration 4
Current scale = 1.0500000000000016
Pressure = 11754.383270
New scale = 1.0525000000000015
==============================
Iteration 5
Current scale = 1.0525000000000015
Pressure = -7927.631410
Step reduced to 0.00125
New scale = 1.0512500000000016
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3150 1200 ...
Using scale from current temperature folder: 1.0512500000000016
==============================
Iteration 1
Current scale = 1.0512500000000016
Pressure = 28.022234
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3150 1300 ...
Using scale from current temperature folder: 1.0512500000000016
==============================
Iteration 1
Current scale = 1.0512500000000016
Pressure = -1622.698273
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.out
Collected 49 folders
Wrote phase_pred.csv
Label counts:
solid = 26
liquid = 23
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 | 4 | 0 | 4
2800 | 11 | 5 | 16
3000 | 1 | 3 | 4
3050 | 2 | 2 | 4
3100 | 1 | 7 | 8
3150 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2932.51 K
Uncertainty = 91.03 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2932.4666854200782 91.572439804808525
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 11 5 16
3000 1 3 4
3050 2 2 4
3100 1 7 8
3150 3 1 4
3200 0 4 4
3600 0 1 1
current fit
1 2932.4666854200782 91.572439804808525
possibilities:
current fit
1 2932.6747689220915 91.108313605996187
possibilities:
500.00000000000000 2 0 2
1 2932.9980169125138 91.021396259752009
1000.0000000000000 2 0 2
1 2933.3417920859010 91.129767514084165
1000.0000000000000 2 0 2
1 2932.8116140949201 90.929288402042147
1500.0000000000000 2 0 2
1 2932.6723984271480 90.753882527856248
1500.0000000000000 2 0 2
1 2932.9916534590016 90.411296494811964
2000.0000000000000 2 0 2
1 2933.0639271273553 88.679812231791928
2000.0000000000000 2 0 2
1 2933.8968257358879 88.884913784087942
2400.0000000000000 8 0 8
1 2940.1047953187262 75.038197789268750
2400.0000000000000 6 2 8
1 2983.5517405955120 425.16104578230630
3000.0000000000000 2 6 8
1 2915.3442794524090 82.990658924532909
3000.0000000000000 4 4 8
1 2967.8204017397361 100.46492050516079
3050.0000000000000 4 4 8
1 2944.0328910992257 91.870659935924635
3050.0000000000000 2 6 8
1 2899.6174003298511 75.275166745643631
3100.0000000000000 2 14 16
1 2902.9966798532073 70.853509693012484
3100.0000000000000 9 7 16
1 3030.2923021503893 9917.3590804276828
3150.0000000000000 6 2 8
1 2998.2317375598268 160.10384460091902
3150.0000000000000 3 5 8
1 2909.8913040129114 72.001773804048483
3200.0000000000000 0 8 8
1 2913.4261867099558 71.352332341555083
3200.0000000000000 3 5 8
1 3017.5672485228361 207.16996603377723
3600.0000000000000 0 2 2
1 2929.4570548505271 84.184467329859814
750.00000000000000 4 0 4
1 2932.6912098763855 91.635358703517426
1250.0000000000000 4 0 4
1 2932.9694466989072 90.389688807169065
1750.0000000000000 4 0 4
1 2933.8348295327687 86.810524678526235
2200.0000000000000 4 0 4
1 2936.1986348277173 79.713990555535204
2600.0000000000000 3 1 4
1 2928.7926588117311 95.664253745972388
2900.0000000000000 1 3 4
1 2902.4813562354020 89.851942064053489
3025.0000000000000 1 3 4
1 2917.1143642149359 82.378224003790450
3075.0000000000000 1 3 4
1 2922.0234295837699 82.123553987977232
3125.0000000000000 1 3 4
1 2925.0451649107727 82.834273578485863
3175.0000000000000 1 3 4
1 2928.4038634158624 84.423337440774645
3400.0000000000000 0 4 4
1 2921.5451177973068 71.673758789553602
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3050.0000000000000 K
next job: 4 MD duplicate(s) at 3050.0000000000000 K
next job: 4 MD duplicate(s) at 3100.0000000000000 K
next job: 4 MD duplicate(s) at 3100.0000000000000 K
next job: 4 MD duplicate(s) at 3150.0000000000000 K
next job: 4 MD duplicate(s) at 3150.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 2 MD duplicate(s) at 3600.0000000000000 K
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
3000, 3000, 4
Adaptive temp step = 100
3000
3050, 3050, 4
Adaptive temp step = 100
3050
3050, 3050, 4
Adaptive temp step = 100
3050
3100, 3100, 4
Adaptive temp step = 100
3100
3100, 3100, 4
Adaptive temp step = 100
3100
3150, 3150, 4
Adaptive temp step = 100
3150
3150, 3150, 4
Adaptive temp step = 100
3150
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 2
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0687500000000003
==============================
Iteration 1
Current scale = 1.0687500000000003
Pressure = -7570.226529
Step reduced to 0.005
New scale = 1.0637500000000004
==============================
Iteration 2
Current scale = 1.0637500000000004
Pressure = -10704.048280
New scale = 1.0587500000000005
==============================
Iteration 3
Current scale = 1.0587500000000005
Pressure = 12885.230160
Step reduced to 0.0025
New scale = 1.0612500000000005
==============================
Iteration 4
Current scale = 1.0612500000000005
Pressure = -11278.189670
Step reduced to 0.00125
New scale = 1.0600000000000005
==============================
Iteration 5
Current scale = 1.0600000000000005
Pressure = 14157.153800
Step reduced to 0.000625
New scale = 1.0606250000000006
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.out
Collected 50 folders
Wrote phase_pred.csv
Label counts:
solid = 26
liquid = 24
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 | 4 | 0 | 4
2800 | 11 | 5 | 16
3000 | 1 | 3 | 4
3050 | 2 | 2 | 4
3100 | 1 | 7 | 8
3150 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2929.46 K
Uncertainty = 84.07 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2929.6650643099952 83.846509493355171
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 11 5 16
3000 1 3 4
3050 2 2 4
3100 1 7 8
3150 3 1 4
3200 0 4 4
3600 0 2 2
current fit
1 2929.6650643099952 83.846509493355171
possibilities:
current fit
1 2928.9472236514594 84.466883927192214
possibilities:
500.00000000000000 2 0 2
1 2929.5605377824759 84.107526295728675
1000.0000000000000 2 0 2
1 2929.6474136310903 83.888703897976825
1000.0000000000000 2 0 2
1 2929.5685734680010 84.067027399725745
1500.0000000000000 2 0 2
1 2929.1618927354984 83.917817763904907
1500.0000000000000 2 0 2
1 2929.3448793245293 83.917879465673863
2000.0000000000000 2 0 2
1 2930.4794061511261 82.253192621543832
2000.0000000000000 2 0 2
1 2930.0346123293384 82.328733222293110
2400.0000000000000 8 0 8
1 2937.3359277717923 71.930532213412334
2400.0000000000000 6 2 8
1 2895.8382724395383 216.76045276862590
3000.0000000000000 2 6 8
1 2914.1259354078220 78.071540016342624
3000.0000000000000 4 4 8
1 2960.8199787436038 87.738042296492708
3050.0000000000000 4 4 8
1 2940.2461971437328 84.938912619343100
3050.0000000000000 2 6 8
1 2899.8108414017202 72.874296949382554
3100.0000000000000 2 14 16
1 2903.1310837725987 69.046000353232131
3100.0000000000000 9 7 16
1 3035.6484003850483 1119.3753769321381
3150.0000000000000 6 2 8
1 2978.3703779006214 119.29818231229973
3150.0000000000000 3 5 8
1 2909.8752157498352 69.451732520874870
3200.0000000000000 0 8 8
1 2912.8104652889256 69.340061841061072
3200.0000000000000 3 5 8
1 2987.3069330435110 139.66181432125566
3600.0000000000000 0 4 4
1 2926.3271081064267 76.158390330906158
750.00000000000000 4 0 4
1 2929.2755805465122 84.178389309024723
1250.0000000000000 4 0 4
1 2929.7283279316125 83.826816962887776
1750.0000000000000 4 0 4
1 2930.4015517950920 81.357417457007159
2200.0000000000000 4 0 4
1 2933.4910853853544 75.561060605987336
2600.0000000000000 3 1 4
1 2923.1971120251055 87.088209526410907
2900.0000000000000 1 3 4
1 2901.0215440535480 83.631319299494393
3025.0000000000000 1 3 4
1 2916.0527790076667 77.739667233132394
3075.0000000000000 1 3 4
1 2920.0340153200500 77.926517443344352
3125.0000000000000 1 3 4
1 2923.9309565695089 78.486886774319757
3175.0000000000000 1 3 4
1 2926.7001304117448 79.910617102157786
3400.0000000000000 0 4 4
1 2920.8037696898500 70.088204840688846
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3050.0000000000000 K
next job: 4 MD duplicate(s) at 3050.0000000000000 K
next job: 4 MD duplicate(s) at 3100.0000000000000 K
next job: 4 MD duplicate(s) at 3100.0000000000000 K
next job: 4 MD duplicate(s) at 3150.0000000000000 K
next job: 4 MD duplicate(s) at 3150.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
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
3000, 3000, 4
Adaptive temp step = 100
3000
3050, 3050, 4
Adaptive temp step = 100
3050
3050, 3050, 4
Adaptive temp step = 100
3050
3100, 3100, 4
Adaptive temp step = 100
3100
3100, 3100, 4
Adaptive temp step = 100
3100
3150, 3150, 4
Adaptive temp step = 100
3150
3150, 3150, 4
Adaptive temp step = 100
3150
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0606250000000006
==============================
Iteration 1
Current scale = 1.0606250000000006
Pressure = 5168.783388
New scale = 1.0706250000000006
==============================
Iteration 2
Current scale = 1.0706250000000006
Pressure = 6256.768510
New scale = 1.0806250000000006
==============================
Iteration 3
Current scale = 1.0806250000000006
Pressure = -2211.271170
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0806250000000006
==============================
Iteration 1
Current scale = 1.0806250000000006
Pressure = -12993.813200
Step reduced to 0.005
New scale = 1.0756250000000007
==============================
Iteration 2
Current scale = 1.0756250000000007
Pressure = -456.901870
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.out
Collected 52 folders
Wrote phase_pred.csv
Label counts:
solid = 26
liquid = 26
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 | 4 | 0 | 4
2800 | 11 | 5 | 16
3000 | 1 | 3 | 4
3050 | 2 | 2 | 4
3100 | 1 | 7 | 8
3150 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2926.00 K
Uncertainty = 76.50 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2925.4730821523049 76.377982343019610
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 11 5 16
3000 1 3 4
3050 2 2 4
3100 1 7 8
3150 3 1 4
3200 0 4 4
3600 0 4 4
current fit
1 2925.4730821523049 76.377982343019610
possibilities:
current fit
1 2926.5133347252113 76.068197639088297
possibilities:
500.00000000000000 2 0 2
1 2925.9608597971119 76.323462047373724
1000.0000000000000 2 0 2
1 2926.0069665339138 76.438507124397219
1000.0000000000000 2 0 2
1 2925.9547154639017 76.376792798839162
1500.0000000000000 2 0 2
1 2925.9716883004712 76.187961012881658
1500.0000000000000 2 0 2
1 2926.0911369482319 75.895018716528554
2000.0000000000000 2 0 2
1 2926.6193999426573 75.099729721714695
2000.0000000000000 2 0 2
1 2926.7401295730283 75.476319645595680
2400.0000000000000 8 0 8
1 2934.5845543169980 67.130699770680735
2400.0000000000000 6 2 8
1 2860.3775631405879 143.03266331412570
3000.0000000000000 2 6 8
1 2912.3299289113788 72.427311535062785
3000.0000000000000 4 4 8
1 2954.9377988636552 75.523338854525932
3050.0000000000000 4 4 8
1 2936.4634974758824 75.934767253037080
3050.0000000000000 2 6 8
1 2900.1709790625082 68.359837064911645
3100.0000000000000 2 14 16
1 2904.0626379788505 65.590557080083343
3100.0000000000000 9 7 16
1 3075.2870814467942 158.06436894174561
3150.0000000000000 6 2 8
1 2964.4243128631597 94.146652873370229
3150.0000000000000 3 5 8
1 2909.1542253784601 66.819833064218599
3200.0000000000000 0 8 8
1 2912.9441889134546 66.442178755556924
3200.0000000000000 3 5 8
1 2967.2703995677966 102.09086470108038
3600.0000000000000 0 8 8
1 2923.0050898538061 68.543679713341831
750.00000000000000 4 0 4
1 2926.0009676287318 76.491345908419333
1250.0000000000000 4 0 4
1 2925.6966270272778 76.345201508862218
1750.0000000000000 4 0 4
1 2926.5915825219013 75.035802545049904
2200.0000000000000 4 0 4
1 2929.8917138504075 70.630745843598248
2600.0000000000000 3 1 4
1 2917.3565564881851 78.148901816229298
2900.0000000000000 1 3 4
1 2899.8633186607080 75.863031477308539
3025.0000000000000 1 3 4
1 2914.5869079192184 72.025505363266319
3075.0000000000000 1 3 4
1 2919.5835192869677 71.953529479736176
3125.0000000000000 1 3 4
1 2922.5413313880867 72.907918372619179
3175.0000000000000 1 3 4
1 2924.9647226024745 74.660974045060598
3400.0000000000000 0 4 4
1 2919.9504613442332 67.130237709206398
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3050.0000000000000 K
next job: 4 MD duplicate(s) at 3050.0000000000000 K
next job: 4 MD duplicate(s) at 3100.0000000000000 K
next job: 4 MD duplicate(s) at 3100.0000000000000 K
next job: 4 MD duplicate(s) at 3150.0000000000000 K
next job: 4 MD duplicate(s) at 3150.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 8 MD duplicate(s) at 3200.0000000000000 K
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
3000, 3000, 4
Adaptive temp step = 100
3000
3050, 3050, 4
Adaptive temp step = 100
3050
3050, 3050, 4
Adaptive temp step = 100
3050
3100, 3100, 4
Adaptive temp step = 100
3100
3100, 3100, 4
Adaptive temp step = 100
3100
3150, 3150, 4
Adaptive temp step = 100
3150
3150, 3150, 4
Adaptive temp step = 100
3150
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 8
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1400 ...
Using scale from current temperature folder: 1.0525000000000009
==============================
Iteration 1
Current scale = 1.0525000000000009
Pressure = -3232.076237
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1500 ...
Using scale from current temperature folder: 1.0525000000000009
==============================
Iteration 1
Current scale = 1.0525000000000009
Pressure = -3951.453840
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1600 ...
Using scale from current temperature folder: 1.0525000000000009
==============================
Iteration 1
Current scale = 1.0525000000000009
Pressure = 1431.491140
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1700 ...
Using scale from current temperature folder: 1.0525000000000009
==============================
Iteration 1
Current scale = 1.0525000000000009
Pressure = 2721.537050
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.out
Collected 56 folders
Wrote phase_pred.csv
Label counts:
solid = 27
liquid = 29
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 | 4 | 0 | 4
2800 | 11 | 5 | 16
3000 | 1 | 3 | 4
3050 | 2 | 2 | 4
3100 | 1 | 7 | 8
3150 | 3 | 1 | 4
3200 | 1 | 7 | 8
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2926.21 K
Uncertainty = 75.17 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2925.7186576224385 75.188646243033517
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 11 5 16
3000 1 3 4
3050 2 2 4
3100 1 7 8
3150 3 1 4
3200 1 7 8
3600 0 4 4
current fit
1 2925.7186576224385 75.188646243033517
possibilities:
current fit
1 2925.9998769114927 74.720362392944622
possibilities:
500.00000000000000 2 0 2
1 2925.9629832248647 75.402623627423907
1000.0000000000000 2 0 2
1 2926.2494036694861 74.960731347097749
1000.0000000000000 2 0 2
1 2925.8720185816514 75.332179009129703
1500.0000000000000 2 0 2
1 2926.3891560033517 74.747850579395291
1500.0000000000000 2 0 2
1 2926.2251707240553 74.876598236104570
2000.0000000000000 2 0 2
1 2926.4810514705878 74.329312920036500
2000.0000000000000 2 0 2
1 2926.9795659649740 73.978391557222807
2400.0000000000000 8 0 8
1 2935.4799933847685 66.126134003501690
2400.0000000000000 6 2 8
1 2849.5587657119459 130.03492308943052
3000.0000000000000 2 6 8
1 2912.9152108571957 72.318206322280062
3000.0000000000000 4 4 8
1 2952.6039211875204 72.747628275613039
3050.0000000000000 4 4 8
1 2935.7476974606061 74.085325791491968
3050.0000000000000 2 6 8
1 2901.1655053195959 69.891937950787451
3100.0000000000000 2 14 16
1 2905.3150471223439 67.117773580706412
3100.0000000000000 9 7 16
1 3043.0156606482483 113.95229838034487
3150.0000000000000 6 2 8
1 2958.5443090563535 87.321124663257351
3150.0000000000000 3 5 8
1 2911.2704080218728 67.461802578099793
3200.0000000000000 2 14 16
1 2915.7369794756692 67.861509339676232
3200.0000000000000 6 10 16
1 2972.4354130527381 99.921378780760961
3600.0000000000000 0 8 8
1 2924.7447236338085 68.672262742322516
750.00000000000000 4 0 4
1 2925.9315890727971 75.107131704427857
1250.0000000000000 4 0 4
1 2925.8433624092941 75.133791807587571
1750.0000000000000 4 0 4
1 2926.6385219166541 74.008819086164749
2200.0000000000000 4 0 4
1 2930.6301430493550 69.918466744310976
2600.0000000000000 3 1 4
1 2916.4766587887075 75.984399471716827
2900.0000000000000 1 3 4
1 2900.1727661411815 76.180150253713734
3025.0000000000000 1 3 4
1 2915.4960550752712 71.900789347540879
3075.0000000000000 1 3 4
1 2919.5446775185269 72.227421664091779
3125.0000000000000 1 3 4
1 2922.9397137811320 72.669577657798527
3175.0000000000000 1 3 4
1 2925.0762820281293 73.642564611455199
3400.0000000000000 0 4 4
1 2922.0297816122211 67.360072987928035
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3050.0000000000000 K
next job: 4 MD duplicate(s) at 3050.0000000000000 K
next job: 4 MD duplicate(s) at 3100.0000000000000 K
next job: 4 MD duplicate(s) at 3100.0000000000000 K
next job: 4 MD duplicate(s) at 3150.0000000000000 K
next job: 4 MD duplicate(s) at 3150.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 8 MD duplicate(s) at 2400.0000000000000 K
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
3000, 3000, 4
Adaptive temp step = 100
3000
3050, 3050, 4
Adaptive temp step = 100
3050
3050, 3050, 4
Adaptive temp step = 100
3050
3100, 3100, 4
Adaptive temp step = 100
3100
3100, 3100, 4
Adaptive temp step = 100
3100
3150, 3150, 4
Adaptive temp step = 100
3150
3150, 3150, 4
Adaptive temp step = 100
3150
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
2400, 2400, 8
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1400 ...
Using scale from current temperature folder: 1.0387500000000005
==============================
Iteration 1
Current scale = 1.0387500000000005
Pressure = -2037.989001
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1500 ...
Using scale from current temperature folder: 1.0387500000000005
==============================
Iteration 1
Current scale = 1.0387500000000005
Pressure = -4957.849570
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1600 ...
Using scale from current temperature folder: 1.0387500000000005
==============================
Iteration 1
Current scale = 1.0387500000000005
Pressure = -1015.663620
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1700 ...
Using scale from current temperature folder: 1.0387500000000005
==============================
Iteration 1
Current scale = 1.0387500000000005
Pressure = -334.276179
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.out
Collected 60 folders
Wrote phase_pred.csv
Label counts:
solid = 30
liquid = 30
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 | 7 | 1 | 8
2800 | 11 | 5 | 16
3000 | 1 | 3 | 4
3050 | 2 | 2 | 4
3100 | 1 | 7 | 8
3150 | 3 | 1 | 4
3200 | 1 | 7 | 8
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2898.41 K
Uncertainty = 91.36 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2898.0423673815881 91.326893867268240
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 7 1 8
2800 11 5 16
3000 1 3 4
3050 2 2 4
3100 1 7 8
3150 3 1 4
3200 1 7 8
3600 0 4 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: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3050.0000000000000 K
next job: 4 MD duplicate(s) at 3050.0000000000000 K
next job: 4 MD duplicate(s) at 3100.0000000000000 K
next job: 4 MD duplicate(s) at 3100.0000000000000 K
next job: 4 MD duplicate(s) at 3150.0000000000000 K
next job: 4 MD duplicate(s) at 3150.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0287500000000003
==============================
Iteration 1
Current scale = 1.0287500000000003
Pressure = 8660.274410
New scale = 1.0387500000000003
==============================
Iteration 2
Current scale = 1.0387500000000003
Pressure = -20129.177620
Step reduced to 0.005
New scale = 1.0337500000000004
==============================
Iteration 3
Current scale = 1.0337500000000004
Pressure = -6787.117540
New scale = 1.0287500000000005
==============================
Iteration 4
Current scale = 1.0287500000000005
Pressure = 5836.912747
Step reduced to 0.0025
New scale = 1.0312500000000004
==============================
Iteration 5
Current scale = 1.0312500000000004
Pressure = 14051.376590
New scale = 1.0337500000000004
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0337500000000004
==============================
Iteration 1
Current scale = 1.0337500000000004
Pressure = -12502.949624
Step reduced to 0.005
New scale = 1.0287500000000005
==============================
Iteration 2
Current scale = 1.0287500000000005
Pressure = 8266.055270
Step reduced to 0.0025
New scale = 1.0312500000000004
==============================
Iteration 3
Current scale = 1.0312500000000004
Pressure = 809.313095
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0312500000000004
==============================
Iteration 1
Current scale = 1.0312500000000004
Pressure = -3624.450472
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3000, 3000, 4
Adaptive temp step = 100
3000
3000, 3000, 4
Adaptive temp step = 100
3000
3050, 3050, 4
Adaptive temp step = 100
3050
3050, 3050, 4
Adaptive temp step = 100
3050
3100, 3100, 4
Adaptive temp step = 100
3100
3100, 3100, 4
Adaptive temp step = 100
3100
3150, 3150, 4
Adaptive temp step = 100
3150
3150, 3150, 4
Adaptive temp step = 100
3150
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.out
Collected 63 folders
Wrote phase_pred.csv
Label counts:
solid = 33
liquid = 30
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 | 7 | 1 | 8
2800 | 11 | 5 | 16
3000 | 1 | 3 | 4
3050 | 2 | 2 | 4
3100 | 1 | 7 | 8
3150 | 3 | 1 | 4
3200 | 1 | 7 | 8
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2901.91 K
Uncertainty = 86.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2901.5452193605806 86.413272821262098
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 7 1 8
2800 11 5 16
3000 1 3 4
3050 2 2 4
3100 1 7 8
3150 3 1 4
3200 1 7 8
3600 0 4 4
current fit
1 2901.5452193605806 86.413272821262098
possibilities:
current fit
1 2901.8655265496463 86.852393737604984
possibilities:
500.00000000000000 2 0 2
1 2901.5101527585871 86.625966807821200
1000.0000000000000 2 0 2
1 2901.7302327658099 86.447747258911633
1000.0000000000000 2 0 2
1 2901.6452810090168 86.225043204820338
1500.0000000000000 2 0 2
1 2901.4707963410424 86.493551660709471
1500.0000000000000 2 0 2
1 2901.5605804603128 86.664102576707421
2000.0000000000000 8 0 8
1 2904.2201769279641 83.578528398281335
2000.0000000000000 7 1 8
1 2865.6296260492431 127.95693345531893
2400.0000000000000 14 2 16
1 2898.7631566537971 84.437025948270872
2400.0000000000000 13 3 16
1 2874.1761694304387 98.225992178693872
3000.0000000000000 2 6 8
1 2886.8473551199859 82.361595335170080
3000.0000000000000 4 4 8
1 2932.7420852924233 87.248189942981142
3050.0000000000000 4 4 8
1 2912.2601562763889 85.914215860679164
3050.0000000000000 2 6 8
1 2871.4632024280822 79.495307957995422
3100.0000000000000 2 14 16
1 2872.5966556748558 76.338631170876923
3100.0000000000000 9 7 16
1 3040.7450030414611 133.34126156480895
3150.0000000000000 6 2 8
1 2941.1625809769594 97.952414097319249
3150.0000000000000 3 5 8
1 2879.3580277583987 77.895108539239743
3200.0000000000000 2 14 16
1 2883.3584080654732 76.948582986701140
3200.0000000000000 6 10 16
1 2960.0347076434441 106.48711870848800
3600.0000000000000 0 8 8
1 2895.4434391760906 78.848406657727097
750.00000000000000 4 0 4
1 2901.3674232130079 86.461684368943551
1250.0000000000000 4 0 4
1 2901.7153778072120 86.726843081305134
1750.0000000000000 4 0 4
1 2901.9598223004282 85.319816006305771
2200.0000000000000 3 1 4
1 2873.9395315412239 107.89300024421460
2600.0000000000000 3 1 4
1 2899.0915890157908 83.941756113829413
2900.0000000000000 1 3 4
1 2877.4096882499493 84.126462287260040
3025.0000000000000 1 3 4
1 2888.9225646593077 81.974826580797654
3075.0000000000000 1 3 4
1 2892.5012986837423 82.390585840230784
3125.0000000000000 1 3 4
1 2895.9562389794914 82.693902591981995
3175.0000000000000 1 3 4
1 2898.1416660457257 83.496522221274546
3400.0000000000000 0 4 4
1 2891.3229950598597 77.985734578198830
=== 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: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3050.0000000000000 K
next job: 4 MD duplicate(s) at 3050.0000000000000 K
next job: 4 MD duplicate(s) at 3100.0000000000000 K
next job: 4 MD duplicate(s) at 3100.0000000000000 K
next job: 4 MD duplicate(s) at 3150.0000000000000 K
next job: 4 MD duplicate(s) at 3150.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 8 MD duplicate(s) at 3150.0000000000000 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
3000, 3000, 4
Adaptive temp step = 100
3000
3050, 3050, 4
Adaptive temp step = 100
3050
3050, 3050, 4
Adaptive temp step = 100
3050
3100, 3100, 4
Adaptive temp step = 100
3100
3100, 3100, 4
Adaptive temp step = 100
3100
3150, 3150, 4
Adaptive temp step = 100
3150
3150, 3150, 4
Adaptive temp step = 100
3150
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3150, 3150, 8
Adaptive temp step = 100
3150
Start running job (temp, id) 3150 1400 ...
Using scale from current temperature folder: 1.0512500000000016
==============================
Iteration 1
Current scale = 1.0512500000000016
Pressure = -6115.990760
Step reduced to 0.005
New scale = 1.0462500000000017
==============================
Iteration 2
Current scale = 1.0462500000000017
Pressure = 2020.633339
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3150 1500 ...
Using scale from current temperature folder: 1.0462500000000017
==============================
Iteration 1
Current scale = 1.0462500000000017
Pressure = 11416.473800
New scale = 1.0562500000000017
==============================
Iteration 2
Current scale = 1.0562500000000017
Pressure = -6149.037970
Step reduced to 0.005
New scale = 1.0512500000000018
==============================
Iteration 3
Current scale = 1.0512500000000018
Pressure = 17220.784800
Step reduced to 0.0025
New scale = 1.0537500000000017
==============================
Iteration 4
Current scale = 1.0537500000000017
Pressure = -12237.362695
Step reduced to 0.00125
New scale = 1.0525000000000018
==============================
Iteration 5
Current scale = 1.0525000000000018
Pressure = -640.881060
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3150 1600 ...
Using scale from current temperature folder: 1.0525000000000018
==============================
Iteration 1
Current scale = 1.0525000000000018
Pressure = 12850.673980
New scale = 1.0625000000000018
==============================
Iteration 2
Current scale = 1.0625000000000018
Pressure = -23269.878980
Step reduced to 0.005
New scale = 1.0575000000000019
==============================
Iteration 3
Current scale = 1.0575000000000019
Pressure = -15501.723680
New scale = 1.052500000000002
==============================
Iteration 4
Current scale = 1.052500000000002
Pressure = -6355.693830
New scale = 1.047500000000002
==============================
Iteration 5
Current scale = 1.047500000000002
Pressure = 13361.033350
Step reduced to 0.0025
New scale = 1.050000000000002
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3150 1700 ...
Using scale from current temperature folder: 1.050000000000002
==============================
Iteration 1
Current scale = 1.050000000000002
Pressure = 7114.826380
New scale = 1.060000000000002
==============================
Iteration 2
Current scale = 1.060000000000002
Pressure = -15185.197060
Step reduced to 0.005
New scale = 1.0550000000000022
==============================
Iteration 3
Current scale = 1.0550000000000022
Pressure = -6294.210750
New scale = 1.0500000000000023
==============================
Iteration 4
Current scale = 1.0500000000000023
Pressure = 6516.444820
Step reduced to 0.0025
New scale = 1.0525000000000022
==============================
Iteration 5
Current scale = 1.0525000000000022
Pressure = 3416.160120
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.out
Collected 67 folders
Wrote phase_pred.csv
Label counts:
solid = 34
liquid = 33
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 | 7 | 1 | 8
2800 | 11 | 5 | 16
3000 | 1 | 3 | 4
3050 | 2 | 2 | 4
3100 | 1 | 7 | 8
3150 | 4 | 4 | 8
3200 | 1 | 7 | 8
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2897.43 K
Uncertainty = 83.33 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2896.8302052782929 83.453946639175996
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 7 1 8
2800 11 5 16
3000 1 3 4
3050 2 2 4
3100 1 7 8
3150 4 4 8
3200 1 7 8
3600 0 4 4
current fit
1 2896.8302052782929 83.453946639175996
possibilities:
current fit
1 2897.4312583914375 83.243547007442615
possibilities:
500.00000000000000 2 0 2
1 2897.0723243113298 83.057188059994729
1000.0000000000000 2 0 2
1 2897.0053247821534 83.092442935021481
1000.0000000000000 2 0 2
1 2897.0966417798609 83.012744022485464
1500.0000000000000 2 0 2
1 2897.5798328612791 83.139203361002771
1500.0000000000000 2 0 2
1 2896.8562684152071 82.882928180371138
2000.0000000000000 8 0 8
1 2900.7066685813584 79.669261217984371
2000.0000000000000 7 1 8
1 2852.4133239859802 118.17985737179947
2400.0000000000000 14 2 16
1 2893.0392435458325 80.230017258139725
2400.0000000000000 13 3 16
1 2866.8873767378091 92.835852003776452
3000.0000000000000 2 6 8
1 2883.9873324578543 80.064788107968852
3000.0000000000000 4 4 8
1 2925.8729038815991 82.323872523286795
3050.0000000000000 4 4 8
1 2907.0275405997468 82.110397341973567
3050.0000000000000 2 6 8
1 2870.1835125905986 77.783657527609236
3100.0000000000000 2 14 16
1 2871.4311444876157 75.301054195842767
3100.0000000000000 8 8 16
1 2986.7499734043399 100.83614948259032
3150.0000000000000 8 8 16
1 2923.9982508419139 86.818166982198107
3150.0000000000000 4 12 16
1 2865.6408540494717 72.353586095293437
3200.0000000000000 2 14 16
1 2882.0279069483572 75.516458366986001
3200.0000000000000 4 12 16
1 2909.2201299252833 84.786984023633138
3600.0000000000000 0 8 8
1 2892.5027664007343 76.900765277633056
750.00000000000000 4 0 4
1 2896.7176565633185 83.044185179843922
1250.0000000000000 4 0 4
1 2896.7552352662824 83.445772086729150
1750.0000000000000 4 0 4
1 2898.6033560603346 81.978828762431036
2200.0000000000000 3 1 4
1 2865.2468375857161 101.57696747921199
2600.0000000000000 3 1 4
1 2894.4931538928331 79.973378794875757
2900.0000000000000 1 3 4
1 2874.2393615024771 81.257596476061835
3025.0000000000000 1 3 4
1 2886.2421346287720 79.845724928256814
3075.0000000000000 1 3 4
1 2889.6732560219871 79.823312823894227
3125.0000000000000 1 3 4
1 2892.3339801237612 80.444751548897500
3175.0000000000000 1 3 4
1 2894.7643500109966 80.869951171795350
3400.0000000000000 0 4 4
1 2889.3818750807632 76.341192332206205
=== 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: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3050.0000000000000 K
next job: 4 MD duplicate(s) at 3050.0000000000000 K
next job: 4 MD duplicate(s) at 3100.0000000000000 K
next job: 4 MD duplicate(s) at 3100.0000000000000 K
next job: 4 MD duplicate(s) at 3150.0000000000000 K
next job: 4 MD duplicate(s) at 3150.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3400.0000000000000 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
3000, 3000, 4
Adaptive temp step = 100
3000
3050, 3050, 4
Adaptive temp step = 100
3050
3050, 3050, 4
Adaptive temp step = 100
3050
3100, 3100, 4
Adaptive temp step = 100
3100
3100, 3100, 4
Adaptive temp step = 100
3100
3150, 3150, 4
Adaptive temp step = 100
3150
3150, 3150, 4
Adaptive temp step = 100
3150
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3400, 3400, 4
Adaptive temp step = 100
3400
Start running job (temp, id) 3400 1000 ...
Using closest available scale or default: 1.0525000000000009
==============================
Iteration 1
Current scale = 1.0525000000000009
Pressure = 7864.335210
New scale = 1.0625000000000009
==============================
Iteration 2
Current scale = 1.0625000000000009
Pressure = -9873.203700
Step reduced to 0.005
New scale = 1.057500000000001
==============================
Iteration 3
Current scale = 1.057500000000001
Pressure = 1589.505530
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1100 ...
Using scale from current temperature folder: 1.057500000000001
==============================
Iteration 1
Current scale = 1.057500000000001
Pressure = 15692.487100
New scale = 1.067500000000001
==============================
Iteration 2
Current scale = 1.067500000000001
Pressure = -2856.314560
Converged!
Now running full trajectory...
Job lease expired while running. Marked failed and abandoned.
Zr4 O8 1.0 5.0901454116044738 0.0000000000000000 0.0000000000000003 -0.0000000000000003 5.0901454116044738 0.0000000000000003 0.0000000000000000 0.0000000000000000 5.0901454116044738 Zr O 4 8 direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 Zr4+ 0.0000000000000000 0.5000000000000000 0.5000000000000000 Zr4+ 0.5000000000000000 0.0000000000000000 0.5000000000000000 Zr4+ 0.5000000000000000 0.5000000000000000 0.0000000000000000 Zr4+ 0.7500000000000000 0.2500000000000000 0.7500000000000000 O2- 0.7500000000000000 0.7500000000000000 0.7500000000000000 O2- 0.7500000000000000 0.7500000000000000 0.2500000000000000 O2- 0.7500000000000000 0.2500000000000000 0.2500000000000000 O2- 0.2500000000000000 0.2500000000000000 0.2500000000000000 O2- 0.2500000000000000 0.7500000000000000 0.2500000000000000 O2- 0.2500000000000000 0.7500000000000000 0.7500000000000000 O2- 0.2500000000000000 0.2500000000000000 0.7500000000000000 O2-
No output files have been received yet.