=======================================================================================================
Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI)
Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020)
=======================================================================================================
Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
-4.8100473000000008 -5.4419509100000001 8.3312548900000003
-2.8860283000000000 -8.1629263099999996 -8.3312457100000010
9.6200944800000006 -5.4419509200000000 3.3324970600000001
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.053 12.015 11.544 94.592 85.007 94.797
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
-4.7792648927317445E-002 -1.7922283197798851E-002 7.4676073405658142E-002
-4.6467423452098089E-002 -6.3364719474582568E-002 -4.2243127568423591E-002
6.2084483977036045E-002 -5.1737070633786242E-002 1.5521121422232591E-002
In SUPER-cell, number of atoms: 58 58 total: 116
POSCAR_STRCT atoms = 116
Accepted radius = 11 with 116 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/ac932463-264d-4316-9b7c-27436e5469a4/ZrC/Dir_lammps
['Zr', 'C']
elements: ['Zr', 'C']
counts: [58, 58]
solid atom IDs: 1:116
liquid atom IDs: 117:232
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 = -6155.822370
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 21878.337000
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 7609.537080
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -6155.823520
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = 676.203434
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9987499999999999
==============================
Iteration 1
Current scale = 0.9987499999999999
Pressure = 21673.775900
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -35050.349800
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -7588.562730
New scale = 0.9987499999999999
==============================
Iteration 4
Current scale = 0.9987499999999999
Pressure = 21673.782900
Step reduced to 0.0025
New scale = 1.00125
==============================
Iteration 5
Current scale = 1.00125
Pressure = 6778.241340
New scale = 1.00375
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.00375
==============================
Iteration 1
Current scale = 1.00375
Pressure = 28319.844600
New scale = 1.01375
==============================
Iteration 2
Current scale = 1.01375
Pressure = -24780.139500
Step reduced to 0.005
New scale = 1.00875
==============================
Iteration 3
Current scale = 1.00875
Pressure = 3343.592405
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.00875
==============================
Iteration 1
Current scale = 1.00875
Pressure = 82439.299400
New scale = 1.01875
==============================
Iteration 2
Current scale = 1.01875
Pressure = 40536.278490
New scale = 1.02875
==============================
Iteration 3
Current scale = 1.02875
Pressure = 2219.084940
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/ac932463-264d-4316-9b7c-27436e5469a4/ZrC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ac932463-264d-4316-9b7c-27436e5469a4/ZrC/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 = 6617.90 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6613.4138854585772
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: 1.02875
==============================
Iteration 1
Current scale = 1.02875
Pressure = 44238.536500
New scale = 1.03875
==============================
Iteration 2
Current scale = 1.03875
Pressure = 16741.529099
New scale = 1.04875
==============================
Iteration 3
Current scale = 1.04875
Pressure = -15070.494800
Step reduced to 0.005
New scale = 1.0437500000000002
==============================
Iteration 4
Current scale = 1.0437500000000002
Pressure = -1419.426661
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ac932463-264d-4316-9b7c-27436e5469a4/ZrC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ac932463-264d-4316-9b7c-27436e5469a4/ZrC/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 = 9746.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9725.9650796670139
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: 1.0437500000000002
==============================
Iteration 1
Current scale = 1.0437500000000002
Pressure = 21801.618900
New scale = 1.0537500000000002
==============================
Iteration 2
Current scale = 1.0537500000000002
Pressure = -6565.960565
Step reduced to 0.005
New scale = 1.0487500000000003
==============================
Iteration 3
Current scale = 1.0487500000000003
Pressure = 8520.844920
Step reduced to 0.0025
New scale = 1.0512500000000002
==============================
Iteration 4
Current scale = 1.0512500000000002
Pressure = 3140.526390
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ac932463-264d-4316-9b7c-27436e5469a4/ZrC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ac932463-264d-4316-9b7c-27436e5469a4/ZrC/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 = 14272.43 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14292.365124486056
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: 1.0437500000000002
==============================
Iteration 1
Current scale = 1.0437500000000002
Pressure = 16244.911970
New scale = 1.0537500000000002
==============================
Iteration 2
Current scale = 1.0537500000000002
Pressure = -16226.714106
Step reduced to 0.005
New scale = 1.0487500000000003
==============================
Iteration 3
Current scale = 1.0487500000000003
Pressure = -5409.090930
New scale = 1.0437500000000004
==============================
Iteration 4
Current scale = 1.0437500000000004
Pressure = 2309.957126
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ac932463-264d-4316-9b7c-27436e5469a4/ZrC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ac932463-264d-4316-9b7c-27436e5469a4/ZrC/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
3200 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3278.76 K
Uncertainty = 13790.70 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13772.163264357660
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0437500000000004
==============================
Iteration 1
Current scale = 1.0437500000000004
Pressure = 16230.557640
New scale = 1.0537500000000004
==============================
Iteration 2
Current scale = 1.0537500000000004
Pressure = -13846.282460
Step reduced to 0.005
New scale = 1.0487500000000005
==============================
Iteration 3
Current scale = 1.0487500000000005
Pressure = 5043.333860
Step reduced to 0.0025
New scale = 1.0512500000000005
==============================
Iteration 4
Current scale = 1.0512500000000005
Pressure = -12848.479953
Step reduced to 0.00125
New scale = 1.0500000000000005
==============================
Iteration 5
Current scale = 1.0500000000000005
Pressure = -10361.864770
New scale = 1.0487500000000005
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0487500000000005
==============================
Iteration 1
Current scale = 1.0487500000000005
Pressure = -3694.170319
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0487500000000005
==============================
Iteration 1
Current scale = 1.0487500000000005
Pressure = -5824.939740
Step reduced to 0.005
New scale = 1.0437500000000006
==============================
Iteration 2
Current scale = 1.0437500000000006
Pressure = 10937.972240
Step reduced to 0.0025
New scale = 1.0462500000000006
==============================
Iteration 3
Current scale = 1.0462500000000006
Pressure = 6911.993890
New scale = 1.0487500000000005
==============================
Iteration 4
Current scale = 1.0487500000000005
Pressure = -1044.362658
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0512500000000002
==============================
Iteration 1
Current scale = 1.0512500000000002
Pressure = -2430.145500
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0512500000000002
==============================
Iteration 1
Current scale = 1.0512500000000002
Pressure = 11163.879830
New scale = 1.0612500000000002
==============================
Iteration 2
Current scale = 1.0612500000000002
Pressure = -11070.979490
Step reduced to 0.005
New scale = 1.0562500000000004
==============================
Iteration 3
Current scale = 1.0562500000000004
Pressure = -5539.029537
New scale = 1.0512500000000005
==============================
Iteration 4
Current scale = 1.0512500000000005
Pressure = 8601.903040
Step reduced to 0.0025
New scale = 1.0537500000000004
==============================
Iteration 5
Current scale = 1.0537500000000004
Pressure = 1796.858770
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0537500000000004
==============================
Iteration 1
Current scale = 1.0537500000000004
Pressure = 2412.092010
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ac932463-264d-4316-9b7c-27436e5469a4/ZrC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ac932463-264d-4316-9b7c-27436e5469a4/ZrC/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 5
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 | 3 | 1 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3218.64 K
Uncertainty = 2987.16 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3218.6442367499994 2987.8703967030619
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 3 1 4
3600 0 4 4
=== 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
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 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: 1.0437500000000002
==============================
Iteration 1
Current scale = 1.0437500000000002
Pressure = -11959.839850
Step reduced to 0.005
New scale = 1.0387500000000003
==============================
Iteration 2
Current scale = 1.0387500000000003
Pressure = 11956.750235
Step reduced to 0.0025
New scale = 1.0412500000000002
==============================
Iteration 3
Current scale = 1.0412500000000002
Pressure = 2867.223430
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0412500000000002
==============================
Iteration 1
Current scale = 1.0412500000000002
Pressure = 8475.523990
New scale = 1.0512500000000002
==============================
Iteration 2
Current scale = 1.0512500000000002
Pressure = -26962.618298
Step reduced to 0.005
New scale = 1.0462500000000003
==============================
Iteration 3
Current scale = 1.0462500000000003
Pressure = -13745.647173
New scale = 1.0412500000000005
==============================
Iteration 4
Current scale = 1.0412500000000005
Pressure = 13046.547390
Step reduced to 0.0025
New scale = 1.0437500000000004
==============================
Iteration 5
Current scale = 1.0437500000000004
Pressure = 2193.744659
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 = -767.971320
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Wrote /data/qhong7/qhong7/sluschi_auto/ac932463-264d-4316-9b7c-27436e5469a4/ZrC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ac932463-264d-4316-9b7c-27436e5469a4/ZrC/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 3 | 1 | 4
3200 | 3 | 1 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3180.60 K
Uncertainty = 13586.31 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3180.6016233000000 13622.598130810191
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 3 1 4
3200 3 1 4
3600 0 4 4
=== 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: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 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: 1.02875
==============================
Iteration 1
Current scale = 1.02875
Pressure = 24093.244900
New scale = 1.03875
==============================
Iteration 2
Current scale = 1.03875
Pressure = -6068.566290
Step reduced to 0.005
New scale = 1.0337500000000002
==============================
Iteration 3
Current scale = 1.0337500000000002
Pressure = 7737.715047
Step reduced to 0.0025
New scale = 1.0362500000000001
==============================
Iteration 4
Current scale = 1.0362500000000001
Pressure = 2513.064520
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
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, 1
Adaptive temp step = 100
2400
Wrote /data/qhong7/qhong7/sluschi_auto/ac932463-264d-4316-9b7c-27436e5469a4/ZrC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ac932463-264d-4316-9b7c-27436e5469a4/ZrC/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 | 1 | 0 | 1
2800 | 3 | 1 | 4
3200 | 3 | 1 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3167.89 K
Uncertainty = 13161.46 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3167.8871119724004 13163.082455438291
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 3 1 4
3600 0 4 4
=== 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 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 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: 1.0362500000000001
==============================
Iteration 1
Current scale = 1.0362500000000001
Pressure = -1269.004550
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0362500000000001
==============================
Iteration 1
Current scale = 1.0362500000000001
Pressure = 3179.262190
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0362500000000001
==============================
Iteration 1
Current scale = 1.0362500000000001
Pressure = 116.284330
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
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Wrote /data/qhong7/qhong7/sluschi_auto/ac932463-264d-4316-9b7c-27436e5469a4/ZrC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ac932463-264d-4316-9b7c-27436e5469a4/ZrC/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 14
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 | 3 | 1 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3173.36 K
Uncertainty = 9504.61 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3173.3615392417560 9498.2364407931800
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 3 1 4
3600 0 4 4
current fit
1 3173.3615392417560 9498.2364407931800
possibilities:
current fit
1 3173.3615392417560 9474.1586657284806
possibilities:
500.00000000000000 2 0 2
1 3173.3615392417560 9462.0413786244408
1000.0000000000000 2 0 2
1 3180.1487706568560 9194.5048048018525
1000.0000000000000 2 0 2
1 3180.1487706568560 9209.7879676090852
1500.0000000000000 2 0 2
1 3183.6710321333003 8948.3791755813836
1500.0000000000000 2 0 2
1 3183.6710321333003 9011.1557291466343
2000.0000000000000 2 0 2
1 3176.1460360686524 8771.4027477047821
2000.0000000000000 2 0 2
1 3176.1460360686524 8758.4435475805894
2400.0000000000000 8 0 8
1 3182.9261182974105 1117.3811326666601
2400.0000000000000 7 1 8
1 3100.9462566848815 10811.065838794997
2800.0000000000000 6 2 8
1 3129.7763591171038 9567.1872996929069
2800.0000000000000 7 1 8
1 3214.6335824543680 1899.5349605933782
3200.0000000000000 6 2 8
1 3272.4241529208903 9697.2302941860235
3200.0000000000000 3 5 8
1 3067.1981940648179 189.24017746110474
3600.0000000000000 0 8 8
1 3143.5927484064000 160.93456783214933
750.00000000000000 4 0 4
1 3180.1487706568560 8986.2217764301022
1250.0000000000000 4 0 4
1 3183.6710321333003 8174.4683563793178
1750.0000000000000 4 0 4
1 3195.9097300481499 7045.1687194291580
2200.0000000000000 4 0 4
1 3184.7672968225802 1463.8128511761620
2600.0000000000000 3 1 4
1 3111.3251160591353 10220.832987562357
3000.0000000000000 3 1 4
1 3187.3486304614398 9206.5589025900808
3400.0000000000000 1 3 4
1 3269.5343124620504 376.06917675134156
=== 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 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 8 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
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 8
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1400 ...
Using scale from current temperature folder: 1.0537500000000004
==============================
Iteration 1
Current scale = 1.0537500000000004
Pressure = 7588.325000
New scale = 1.0637500000000004
==============================
Iteration 2
Current scale = 1.0637500000000004
Pressure = -21497.734400
Step reduced to 0.005
New scale = 1.0587500000000005
==============================
Iteration 3
Current scale = 1.0587500000000005
Pressure = -4071.978180
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1500 ...
Using scale from current temperature folder: 1.0587500000000005
==============================
Iteration 1
Current scale = 1.0587500000000005
Pressure = -10040.416130
Step reduced to 0.005
New scale = 1.0537500000000006
==============================
Iteration 2
Current scale = 1.0537500000000006
Pressure = 307.438490
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1600 ...
Using scale from current temperature folder: 1.0537500000000006
==============================
Iteration 1
Current scale = 1.0537500000000006
Pressure = 1712.959740
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1700 ...
Using scale from current temperature folder: 1.0537500000000006
==============================
Iteration 1
Current scale = 1.0537500000000006
Pressure = -3385.888970
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ac932463-264d-4316-9b7c-27436e5469a4/ZrC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ac932463-264d-4316-9b7c-27436e5469a4/ZrC/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 14
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 | 3 | 1 | 4
3200 | 3 | 1 | 4
3600 | 0 | 8 | 8
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3143.21 K
Uncertainty = 160.03 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3144.3026151825966 161.10810989547122
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 3 1 4
3600 0 8 8
current fit
1 3144.3026151825966 161.10810989547122
possibilities:
current fit
1 3143.5639707297055 159.95258437645745
possibilities:
500.00000000000000 2 0 2
1 3144.4467778880085 160.04509809554099
1000.0000000000000 2 0 2
1 3143.9709991584973 160.71382998595121
1000.0000000000000 2 0 2
1 3143.9951264253350 160.11852201901789
1500.0000000000000 2 0 2
1 3144.0827885494928 159.28944647547112
1500.0000000000000 2 0 2
1 3145.2950376378335 159.95212283200254
2000.0000000000000 2 0 2
1 3144.0226330246892 158.28179444751206
2000.0000000000000 2 0 2
1 3144.6556409697805 158.01468583368555
2400.0000000000000 8 0 8
1 3156.1398306190781 143.33009692963432
2400.0000000000000 7 1 8
1 3104.5243642308301 279.74665207826115
2800.0000000000000 6 2 8
1 3124.3422221451224 158.77193574293017
2800.0000000000000 7 1 8
1 3191.8606726912390 126.41288396792420
3200.0000000000000 6 2 8
1 3233.2357697483658 153.18561863592046
3200.0000000000000 3 5 8
1 3025.5483924497785 129.44629079521974
3600.0000000000000 0 16 16
1 3095.9668347273923 123.54045255848200
750.00000000000000 4 0 4
1 3143.3901681928724 160.96785592464008
1250.0000000000000 4 0 4
1 3144.4283175406176 159.61370578095560
1750.0000000000000 4 0 4
1 3144.0835479794823 156.99354626333817
2200.0000000000000 4 0 4
1 3149.1537467091816 149.22676649857812
2600.0000000000000 3 1 4
1 3099.7978538288216 198.15024368515444
3000.0000000000000 3 1 4
1 3170.9919920591392 139.01683020782789
3400.0000000000000 1 3 4
1 3136.2100394175709 143.22546955159524
=== 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 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 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
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
2800, 2800, 8
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1400 ...
Using scale from current temperature folder: 1.0437500000000004
==============================
Iteration 1
Current scale = 1.0437500000000004
Pressure = 360.294400
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1500 ...
Using scale from current temperature folder: 1.0437500000000004
==============================
Iteration 1
Current scale = 1.0437500000000004
Pressure = 2367.771348
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1600 ...
Using scale from current temperature folder: 1.0437500000000004
==============================
Iteration 1
Current scale = 1.0437500000000004
Pressure = 3476.742700
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1700 ...
Using scale from current temperature folder: 1.0437500000000004
==============================
Iteration 1
Current scale = 1.0437500000000004
Pressure = -14975.319150
Step reduced to 0.005
New scale = 1.0387500000000005
==============================
Iteration 2
Current scale = 1.0387500000000005
Pressure = 14018.950193
Step reduced to 0.0025
New scale = 1.0412500000000005
==============================
Iteration 3
Current scale = 1.0412500000000005
Pressure = 1418.691123
Converged!
Now running full trajectory...
Job lease expired while running. Marked failed and abandoned.
Zr1 C1 1.0 2.8860283400000002 -0.0000000100000000 1.6662485300000001 0.9620094400000000 2.7209754400000001 1.6662485300000001 -0.0000000200000000 -0.0000000100000000 3.3325001200000002 Zr C 1 1 direct -0.0000000000000000 0.0000000000000000 0.0000000000000000 Zr 0.5000000000000000 0.5000000000000000 0.5000000000000000 C
No output files have been received yet.