Melting Temperature Fit
Download MPFit Figure
=======================================================================================================
Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI)
Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020)
=======================================================================================================
Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
-5.6197795800000003 -7.9475697800000003 6.4891556799999996
-2.8098912900000004 7.9475698399999999 8.1114537499999990
-10.302931470000001 2.6491899399999999 -4.8668759100000001
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.699 11.699 11.699 85.588 87.796 87.796
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
-3.7745486858054116E-002 -1.3480554772724579E-002 -7.2794795584300076E-002
-6.1005902054486985E-002 5.9099420596896948E-002 1.7157910441388063E-002
4.6697911884288207E-002 6.0707284913309192E-002 -4.2028120250460911E-002
In SUPER-cell, number of atoms: 66 66 total: 132
POSCAR_STRCT atoms = 132
Accepted radius = 11 with 132 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps
['Zr', 'N']
elements: ['Zr', 'N']
counts: [66, 66]
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 = -5718.202240
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 24258.074400
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 9200.885030
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -5718.214150
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = 1736.922605
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 = 26721.398200
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -35876.821100
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -5957.887990
New scale = 0.9987499999999999
==============================
Iteration 4
Current scale = 0.9987499999999999
Pressure = 26720.012400
Step reduced to 0.0025
New scale = 1.00125
==============================
Iteration 5
Current scale = 1.00125
Pressure = 9957.052890
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 = 24309.573700
New scale = 1.01375
==============================
Iteration 2
Current scale = 1.01375
Pressure = -35576.502600
Step reduced to 0.005
New scale = 1.00875
==============================
Iteration 3
Current scale = 1.00875
Pressure = -5837.290580
New scale = 1.0037500000000001
==============================
Iteration 4
Current scale = 1.0037500000000001
Pressure = 24336.879100
Step reduced to 0.0025
New scale = 1.00625
==============================
Iteration 5
Current scale = 1.00625
Pressure = 8174.816490
New scale = 1.00875
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 = 25949.940600
New scale = 1.01875
==============================
Iteration 2
Current scale = 1.01875
Pressure = -31224.804000
Step reduced to 0.005
New scale = 1.0137500000000002
==============================
Iteration 3
Current scale = 1.0137500000000002
Pressure = -5347.573360
New scale = 1.0087500000000003
==============================
Iteration 4
Current scale = 1.0087500000000003
Pressure = 23357.647300
Step reduced to 0.0025
New scale = 1.0112500000000002
==============================
Iteration 5
Current scale = 1.0112500000000002
Pressure = 8535.190627
New scale = 1.0137500000000002
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/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 = 6614.41 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6620.2489810098241
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: 1.0137500000000002
==============================
Iteration 1
Current scale = 1.0137500000000002
Pressure = 54135.162200
New scale = 1.0237500000000002
==============================
Iteration 2
Current scale = 1.0237500000000002
Pressure = -993.197426
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/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 = 9740.17 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9751.8484625266465
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: 1.0237500000000002
==============================
Iteration 1
Current scale = 1.0237500000000002
Pressure = 67991.421300
New scale = 1.0337500000000002
==============================
Iteration 2
Current scale = 1.0337500000000002
Pressure = 5990.967430
New scale = 1.0437500000000002
==============================
Iteration 3
Current scale = 1.0437500000000002
Pressure = -19742.080820
Step reduced to 0.005
New scale = 1.0387500000000003
==============================
Iteration 4
Current scale = 1.0387500000000003
Pressure = -14544.829920
New scale = 1.0337500000000004
==============================
Iteration 5
Current scale = 1.0337500000000004
Pressure = 30495.425600
Step reduced to 0.0025
New scale = 1.0362500000000003
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
3600 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3687.32 K
Uncertainty = 12784.84 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12764.586466192533
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4400.0 K
4400, 4400, 1
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1000 ...
Using closest available scale or default: 1.0362500000000003
==============================
Iteration 1
Current scale = 1.0362500000000003
Pressure = 70188.807600
New scale = 1.0462500000000003
==============================
Iteration 2
Current scale = 1.0462500000000003
Pressure = 41275.231800
New scale = 1.0562500000000004
==============================
Iteration 3
Current scale = 1.0562500000000004
Pressure = 19875.994200
New scale = 1.0662500000000004
==============================
Iteration 4
Current scale = 1.0662500000000004
Pressure = -2252.098960
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/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
3600 | 1 | 0 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3690.31 K
Uncertainty = 17742.95 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17685.294075462585
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4000.0000000000000 K
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.0662500000000004
==============================
Iteration 1
Current scale = 1.0662500000000004
Pressure = -46368.452600
Step reduced to 0.005
New scale = 1.0612500000000005
==============================
Iteration 2
Current scale = 1.0612500000000005
Pressure = -35256.437100
New scale = 1.0562500000000006
==============================
Iteration 3
Current scale = 1.0562500000000006
Pressure = -23648.357797
New scale = 1.0512500000000007
==============================
Iteration 4
Current scale = 1.0512500000000007
Pressure = -10194.211232
New scale = 1.0462500000000008
==============================
Iteration 5
Current scale = 1.0462500000000008
Pressure = 9087.840054
Step reduced to 0.0025
New scale = 1.0487500000000007
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 7
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 | 1 | 0 | 1
4000 | 1 | 0 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4146.51 K
Uncertainty = 16682.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4146.5076458124995 16631.380297016625
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0487500000000007
==============================
Iteration 1
Current scale = 1.0487500000000007
Pressure = 3062.438152
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0487500000000007
==============================
Iteration 1
Current scale = 1.0487500000000007
Pressure = -7981.478710
Step reduced to 0.005
New scale = 1.0437500000000008
==============================
Iteration 2
Current scale = 1.0437500000000008
Pressure = 18270.795740
Step reduced to 0.0025
New scale = 1.0462500000000008
==============================
Iteration 3
Current scale = 1.0462500000000008
Pressure = 25958.460700
New scale = 1.0487500000000007
==============================
Iteration 4
Current scale = 1.0487500000000007
Pressure = 1352.000577
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0487500000000007
==============================
Iteration 1
Current scale = 1.0487500000000007
Pressure = 5846.859467
New scale = 1.0587500000000007
==============================
Iteration 2
Current scale = 1.0587500000000007
Pressure = -5826.009506
Step reduced to 0.005
New scale = 1.0537500000000009
==============================
Iteration 3
Current scale = 1.0537500000000009
Pressure = 14729.907671
Step reduced to 0.0025
New scale = 1.0562500000000008
==============================
Iteration 4
Current scale = 1.0562500000000008
Pressure = 13753.288797
New scale = 1.0587500000000007
==============================
Iteration 5
Current scale = 1.0587500000000007
Pressure = -14987.078220
Step reduced to 0.00125
New scale = 1.0575000000000008
Now running full trajectory...
Completed!
==============================
4400, 4400, 4
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1100 ...
Using scale from current temperature folder: 1.0662500000000004
==============================
Iteration 1
Current scale = 1.0662500000000004
Pressure = -9366.442146
Step reduced to 0.005
New scale = 1.0612500000000005
==============================
Iteration 2
Current scale = 1.0612500000000005
Pressure = 276.824010
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1200 ...
Using scale from current temperature folder: 1.0612500000000005
==============================
Iteration 1
Current scale = 1.0612500000000005
Pressure = 17730.441610
New scale = 1.0712500000000005
==============================
Iteration 2
Current scale = 1.0712500000000005
Pressure = -23397.106270
Step reduced to 0.005
New scale = 1.0662500000000006
==============================
Iteration 3
Current scale = 1.0662500000000006
Pressure = 4264.402410
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1300 ...
Using scale from current temperature folder: 1.0662500000000006
==============================
Iteration 1
Current scale = 1.0662500000000006
Pressure = -1941.893840
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12038.34 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4412.4154566703546 12044.256477581312
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 4 0 4
4400 2 2 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 1 MD duplicate(s) at 5000.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
5000, 5000, 1
Adaptive temp step = 100
5000
Start running job (temp, id) 5000 1000 ...
Using closest available scale or default: 1.0662500000000006
==============================
Iteration 1
Current scale = 1.0662500000000006
Pressure = 56899.469980
New scale = 1.0762500000000006
==============================
Iteration 2
Current scale = 1.0762500000000006
Pressure = 15000.249370
New scale = 1.0862500000000006
==============================
Iteration 3
Current scale = 1.0862500000000006
Pressure = 26550.711290
New scale = 1.0962500000000006
==============================
Iteration 4
Current scale = 1.0962500000000006
Pressure = 10704.553690
New scale = 1.1062500000000006
==============================
Iteration 5
Current scale = 1.1062500000000006
Pressure = 3967.773640
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 3
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 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 2 | 2 | 4
5000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4376.60 K
Uncertainty = 15052.32 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4376.5993252079998 15058.232982696929
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 4 0 4
4400 2 2 4
5000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 5000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 5000.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
4400, 4400, 4
Adaptive temp step = 100
4400
5000, 5000, 4
Adaptive temp step = 100
5000
Start running job (temp, id) 5000 1100 ...
Using scale from current temperature folder: 1.1062500000000006
==============================
Iteration 1
Current scale = 1.1062500000000006
Pressure = -13611.675210
Step reduced to 0.005
New scale = 1.1012500000000007
==============================
Iteration 2
Current scale = 1.1012500000000007
Pressure = -14887.159620
New scale = 1.0962500000000008
==============================
Iteration 3
Current scale = 1.0962500000000008
Pressure = 11702.547280
Step reduced to 0.0025
New scale = 1.0987500000000008
==============================
Iteration 4
Current scale = 1.0987500000000008
Pressure = 816.921830
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 5000 1200 ...
Using scale from current temperature folder: 1.0987500000000008
==============================
Iteration 1
Current scale = 1.0987500000000008
Pressure = -382.177600
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 5000 1300 ...
Using scale from current temperature folder: 1.0987500000000008
==============================
Iteration 1
Current scale = 1.0987500000000008
Pressure = -4051.063560
Converged!
Now running full trajectory...
Completed!
==============================
4400, 4400, 4
Adaptive temp step = 100
4400
5000, 5000, 4
Adaptive temp step = 100
5000
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 2 | 2 | 4
5000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4432.17 K
Uncertainty = 165.38 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4432.9939310827913 167.15952047554450
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 4 0 4
4400 2 2 4
5000 0 4 4
current fit
1 4432.9939310827913 167.15952047554450
possibilities:
current fit
0 4432.9939310827913 167.15952047554450
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 -9.991040 0.128871 1000.783130 12.642175 115.223836 -0.00000024 down 1.860e-08
1500/1 -9.923975 0.193629 1503.674130 12.838741 -2910.499736 0.00000056 up 8.750e-09
2000/1 -9.851064 0.255931 1987.493080 13.014874 -257.763575 -0.00000038 down 3.280e-08
2800/1 -9.727560 0.359694 2793.295280 13.325939 4851.662030 -0.00000199 down 8.420e-08
3600/1 -9.521110 0.464869 3610.053920 13.976171 -676.053820 -0.00000224 down 1.140e-07
4000/1 -9.434692 0.516609 4011.860715 14.318853 -4067.211954 -0.00000936 down 3.160e-07
4000/2 -9.442005 0.514616 3996.381155 14.268258 -2458.623490 -0.00000834 down 8.880e-08
4000/3 -9.386490 0.515875 4006.154085 14.485594 -10578.602140 -0.00000418 down 8.340e-08
4000/4 -9.369715 0.511103 3969.098445 14.608161 -14466.436321 -0.00001365 down 7.730e-07
4400/1 -8.897968 0.558085 4333.950035 16.281012 49171.741450 0.00004090 up 1.070e-04
4400/2 -9.236509 0.562310 4366.763155 15.020826 -2118.305225 -0.00000026 down 2.610e-07
4400/3 -8.868172 0.558620 4338.105465 16.532895 43859.420350 0.00004519 up 9.090e-05
4400/4 -9.161928 0.561790 4362.721215 15.253482 10045.957641 0.00000555 up 2.450e-07
500/1 -10.055743 0.064251 498.957288 12.470231 119.929709 0.00000003 up 4.810e-09
5000/1 -8.702058 0.638950 4961.927870 18.251314 12643.599629 0.00000476 up 1.200e-04
5000/2 -8.699247 0.644457 5004.693975 18.068558 14397.483253 0.00001049 up 9.980e-05
5000/3 -8.685589 0.635029 4931.475115 18.132787 16687.424305 0.00001129 up 1.520e-04
5000/4 -8.683111 0.644842 5007.685940 18.125318 19328.543365 0.00001587 up 2.080e-04
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 2 | 2 | 4
5000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4431.57 K
Uncertainty = 165.03 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/cost_table.out
Collected 81 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 18
Total log files (incl. subruns) = 81
Total wall time = 19:44:20
Total seconds = 71060
Total GPU hours = 19.74
====================================
/projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps
['Zr', 'N']
elements: ['Zr', 'N']
counts: [66, 66]
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/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 2 | 2 | 4
5000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4432.44 K
Uncertainty = 165.35 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4432.1657405773831 165.43641648482205
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 4 0 4
4400 2 2 4
5000 0 4 4
current fit
1 4432.1657405773831 165.43641648482205
possibilities:
current fit
0 4432.1657405773831 165.43641648482205
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 5000.0000000000000 K
next job: 4 MD duplicate(s) at 4700.0000000000000 K
next job: 8 MD duplicate(s) at 4400.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
4400, 4400, 4
Adaptive temp step = 100
4400
5000, 5000, 4
Adaptive temp step = 100
5000
4700, 4700, 4
Adaptive temp step = 100
4700
Start running job (temp, id) 4700 1000 ...
Using closest available scale or default: 1.0662500000000006
==============================
Iteration 1
Current scale = 1.0662500000000006
Pressure = 39944.139400
New scale = 1.0762500000000006
==============================
Iteration 2
Current scale = 1.0762500000000006
Pressure = 20585.811100
New scale = 1.0862500000000006
==============================
Iteration 3
Current scale = 1.0862500000000006
Pressure = 5566.982319
New scale = 1.0962500000000006
==============================
Iteration 4
Current scale = 1.0962500000000006
Pressure = -9096.328850
Step reduced to 0.005
New scale = 1.0912500000000007
==============================
Iteration 5
Current scale = 1.0912500000000007
Pressure = 10697.265300
Step reduced to 0.0025
New scale = 1.0937500000000007
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4700 1100 ...
Using scale from current temperature folder: 1.0937500000000007
==============================
Iteration 1
Current scale = 1.0937500000000007
Pressure = 2362.344380
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4700 1200 ...
Using scale from current temperature folder: 1.0937500000000007
==============================
Iteration 1
Current scale = 1.0937500000000007
Pressure = 9320.975140
New scale = 1.1037500000000007
==============================
Iteration 2
Current scale = 1.1037500000000007
Pressure = -15682.153320
Step reduced to 0.005
New scale = 1.0987500000000008
==============================
Iteration 3
Current scale = 1.0987500000000008
Pressure = 2142.234270
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4700 1300 ...
Using scale from current temperature folder: 1.0987500000000008
==============================
Iteration 1
Current scale = 1.0987500000000008
Pressure = -5477.714910
Step reduced to 0.005
New scale = 1.0937500000000009
==============================
Iteration 2
Current scale = 1.0937500000000009
Pressure = -3353.921700
Converged!
Now running full trajectory...
Completed!
==============================
4400, 4400, 8
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1400 ...
Using scale from current temperature folder: 1.0662500000000006
==============================
Iteration 1
Current scale = 1.0662500000000006
Pressure = 23998.263400
New scale = 1.0762500000000006
==============================
Iteration 2
Current scale = 1.0762500000000006
Pressure = 6162.074610
New scale = 1.0862500000000006
==============================
Iteration 3
Current scale = 1.0862500000000006
Pressure = -25069.988200
Step reduced to 0.005
New scale = 1.0812500000000007
==============================
Iteration 4
Current scale = 1.0812500000000007
Pressure = -7968.607510
New scale = 1.0762500000000008
==============================
Iteration 5
Current scale = 1.0762500000000008
Pressure = 14521.186300
Step reduced to 0.0025
New scale = 1.0787500000000008
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1500 ...
Using scale from current temperature folder: 1.0787500000000008
==============================
Iteration 1
Current scale = 1.0787500000000008
Pressure = -24744.684540
Step reduced to 0.005
New scale = 1.0737500000000009
==============================
Iteration 2
Current scale = 1.0737500000000009
Pressure = -7121.083826
New scale = 1.068750000000001
==============================
Iteration 3
Current scale = 1.068750000000001
Pressure = -388.253077
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1600 ...
Using scale from current temperature folder: 1.068750000000001
==============================
Iteration 1
Current scale = 1.068750000000001
Pressure = 8768.715000
New scale = 1.078750000000001
==============================
Iteration 2
Current scale = 1.078750000000001
Pressure = 13605.774290
New scale = 1.088750000000001
==============================
Iteration 3
Current scale = 1.088750000000001
Pressure = -7927.136910
Step reduced to 0.005
New scale = 1.083750000000001
==============================
Iteration 4
Current scale = 1.083750000000001
Pressure = -16216.226068
New scale = 1.0787500000000012
==============================
Iteration 5
Current scale = 1.0787500000000012
Pressure = 2598.884680
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1700 ...
Using scale from current temperature folder: 1.0787500000000012
==============================
Iteration 1
Current scale = 1.0787500000000012
Pressure = -11746.624650
Step reduced to 0.005
New scale = 1.0737500000000013
==============================
Iteration 2
Current scale = 1.0737500000000013
Pressure = -14043.806700
New scale = 1.0687500000000014
==============================
Iteration 3
Current scale = 1.0687500000000014
Pressure = 8185.235030
Step reduced to 0.0025
New scale = 1.0712500000000014
==============================
Iteration 4
Current scale = 1.0712500000000014
Pressure = -4115.289230
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.out
Collected 26 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 2 | 6 | 8
4700 | 0 | 4 | 4
5000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4309.49 K
Uncertainty = 89.08 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4309.0868655170189 89.087917945894759
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 4 0 4
4400 2 6 8
4700 0 4 4
5000 0 4 4
current fit
1 4309.0868655170189 89.087917945894759
possibilities:
current fit
0 4309.0868655170189 89.087917945894759
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4700.0000000000000 K
next job: 16 MD duplicate(s) at 4400.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
4400, 4400, 4
Adaptive temp step = 100
4400
4700, 4700, 4
Adaptive temp step = 100
4700
4400, 4400, 16
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1800 ...
Using scale from current temperature folder: 1.0712500000000014
==============================
Iteration 1
Current scale = 1.0712500000000014
Pressure = 9754.530270
New scale = 1.0812500000000014
==============================
Iteration 2
Current scale = 1.0812500000000014
Pressure = -8977.137460
Step reduced to 0.005
New scale = 1.0762500000000015
==============================
Iteration 3
Current scale = 1.0762500000000015
Pressure = -4750.756820
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1900 ...
Using scale from current temperature folder: 1.0762500000000015
==============================
Iteration 1
Current scale = 1.0762500000000015
Pressure = -19256.595463
Step reduced to 0.005
New scale = 1.0712500000000016
==============================
Iteration 2
Current scale = 1.0712500000000016
Pressure = 8847.833930
Step reduced to 0.0025
New scale = 1.0737500000000015
==============================
Iteration 3
Current scale = 1.0737500000000015
Pressure = -12933.157806
Step reduced to 0.00125
New scale = 1.0725000000000016
==============================
Iteration 4
Current scale = 1.0725000000000016
Pressure = 809.124267
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 2000 ...
Using scale from current temperature folder: 1.0725000000000016
==============================
Iteration 1
Current scale = 1.0725000000000016
Pressure = -1360.002850
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 2100 ...
Using scale from current temperature folder: 1.0725000000000016
==============================
Iteration 1
Current scale = 1.0725000000000016
Pressure = -5400.933000
Step reduced to 0.005
New scale = 1.0675000000000017
==============================
Iteration 2
Current scale = 1.0675000000000017
Pressure = 10724.882910
Step reduced to 0.0025
New scale = 1.0700000000000016
==============================
Iteration 3
Current scale = 1.0700000000000016
Pressure = -11358.276440
Step reduced to 0.00125
New scale = 1.0687500000000016
==============================
Iteration 4
Current scale = 1.0687500000000016
Pressure = 17890.255400
Step reduced to 0.000625
New scale = 1.0693750000000017
==============================
Iteration 5
Current scale = 1.0693750000000017
Pressure = 6462.573600
New scale = 1.0700000000000018
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 2200 ...
Using scale from current temperature folder: 1.0700000000000018
==============================
Iteration 1
Current scale = 1.0700000000000018
Pressure = 2459.956808
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 2300 ...
Using scale from current temperature folder: 1.0700000000000018
==============================
Iteration 1
Current scale = 1.0700000000000018
Pressure = 6659.543370
New scale = 1.0800000000000018
==============================
Iteration 2
Current scale = 1.0800000000000018
Pressure = -10056.651300
Step reduced to 0.005
New scale = 1.075000000000002
==============================
Iteration 3
Current scale = 1.075000000000002
Pressure = -1857.064968
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 2400 ...
Using scale from current temperature folder: 1.075000000000002
==============================
Iteration 1
Current scale = 1.075000000000002
Pressure = -13352.439679
Step reduced to 0.005
New scale = 1.070000000000002
==============================
Iteration 2
Current scale = 1.070000000000002
Pressure = 613.109680
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 2500 ...
Using scale from current temperature folder: 1.070000000000002
==============================
Iteration 1
Current scale = 1.070000000000002
Pressure = -2623.112109
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.out
Collected 34 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 2 | 14 | 16
4700 | 0 | 4 | 4
5000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4269.30 K
Uncertainty = 92.80 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4269.7155570260884 92.796895379507262
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 4 0 4
4400 2 14 16
4700 0 4 4
5000 0 4 4
current fit
1 4269.7155570260884 92.796895379507262
possibilities:
current fit
0 4269.7155570260884 92.796895379507262
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4700.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
4400, 4400, 4
Adaptive temp step = 100
4400
4700, 4700, 4
Adaptive temp step = 100
4700
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0362500000000003
==============================
Iteration 1
Current scale = 1.0362500000000003
Pressure = 28534.080390
New scale = 1.0462500000000003
==============================
Iteration 2
Current scale = 1.0462500000000003
Pressure = -15834.889980
Step reduced to 0.005
New scale = 1.0412500000000005
==============================
Iteration 3
Current scale = 1.0412500000000005
Pressure = 8261.337702
Step reduced to 0.0025
New scale = 1.0437500000000004
==============================
Iteration 4
Current scale = 1.0437500000000004
Pressure = -19504.842030
Step reduced to 0.00125
New scale = 1.0425000000000004
==============================
Iteration 5
Current scale = 1.0425000000000004
Pressure = -22018.925280
New scale = 1.0412500000000005
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0412500000000005
==============================
Iteration 1
Current scale = 1.0412500000000005
Pressure = -17523.523180
Step reduced to 0.005
New scale = 1.0362500000000006
==============================
Iteration 2
Current scale = 1.0362500000000006
Pressure = 15108.261760
Step reduced to 0.0025
New scale = 1.0387500000000005
==============================
Iteration 3
Current scale = 1.0387500000000005
Pressure = 3347.730000
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0387500000000005
==============================
Iteration 1
Current scale = 1.0387500000000005
Pressure = 18232.379540
New scale = 1.0487500000000005
==============================
Iteration 2
Current scale = 1.0487500000000005
Pressure = -32349.480400
Step reduced to 0.005
New scale = 1.0437500000000006
==============================
Iteration 3
Current scale = 1.0437500000000006
Pressure = -12959.862300
New scale = 1.0387500000000007
==============================
Iteration 4
Current scale = 1.0387500000000007
Pressure = -1388.601185
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.out
Collected 37 folders
Wrote phase_pred.csv
Label counts:
solid = 15
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
2800 | 1 | 0 | 1
3600 | 4 | 0 | 4
4000 | 4 | 0 | 4
4400 | 2 | 14 | 16
4700 | 0 | 4 | 4
5000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4273.13 K
Uncertainty = 87.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4273.0337580059322 87.694419079670865
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 4 0 4
4000 4 0 4
4400 2 14 16
4700 0 4 4
5000 0 4 4
current fit
1 4273.0337580059322 87.694419079670865
possibilities:
current fit
0 4273.0337580059322 87.694419079670865
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4700.0000000000000 K
next job: 4 MD duplicate(s) at 4200.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
4400, 4400, 4
Adaptive temp step = 100
4400
4700, 4700, 4
Adaptive temp step = 100
4700
4200, 4200, 4
Adaptive temp step = 100
4200
Start running job (temp, id) 4200 1000 ...
Using closest available scale or default: 1.0575000000000008
==============================
Iteration 1
Current scale = 1.0575000000000008
Pressure = -2830.861120
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4200 1100 ...
Using scale from current temperature folder: 1.0575000000000008
==============================
Iteration 1
Current scale = 1.0575000000000008
Pressure = 5921.620600
New scale = 1.0675000000000008
==============================
Iteration 2
Current scale = 1.0675000000000008
Pressure = -12525.630803
Step reduced to 0.005
New scale = 1.0625000000000009
==============================
Iteration 3
Current scale = 1.0625000000000009
Pressure = -14022.518910
New scale = 1.057500000000001
==============================
Iteration 4
Current scale = 1.057500000000001
Pressure = -5928.113410
New scale = 1.052500000000001
==============================
Iteration 5
Current scale = 1.052500000000001
/projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps
['Zr', 'N']
elements: ['Zr', 'N']
counts: [66, 66]
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/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.out
Collected 38 folders
Wrote phase_pred.csv
Label counts:
solid = 16
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
2800 | 1 | 0 | 1
3600 | 4 | 0 | 4
4000 | 4 | 0 | 4
4200 | 1 | 0 | 1
4400 | 2 | 14 | 16
4700 | 0 | 4 | 4
5000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4300.24 K
Uncertainty = 70.80 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4299.8712281340422 71.121396484538380
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 4 0 4
4000 4 0 4
4200 1 0 1
4400 2 14 16
4700 0 4 4
5000 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4200.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4700.0000000000000 K
next job: 4 MD duplicate(s) at 4200.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
4200, 4200, 4
Adaptive temp step = 100
4200
Start running job (temp, id) 4200 1100 ...
Using scale from current temperature folder: 1.0575000000000008
==============================
Iteration 1
Current scale = 1.0575000000000008
Pressure = -7007.869111
Step reduced to 0.005
New scale = 1.0525000000000009
==============================
Iteration 2
Current scale = 1.0525000000000009
Pressure = 23495.368620
Step reduced to 0.0025
New scale = 1.0550000000000008
==============================
Iteration 3
Current scale = 1.0550000000000008
Pressure = 8941.428700
New scale = 1.0575000000000008
==============================
Iteration 4
Current scale = 1.0575000000000008
Pressure = -672.279720
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4200 1200 ...
Using scale from current temperature folder: 1.0575000000000008
==============================
Iteration 1
Current scale = 1.0575000000000008
Pressure = 1961.923060
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4200 1300 ...
Using scale from current temperature folder: 1.0575000000000008
==============================
Iteration 1
Current scale = 1.0575000000000008
Pressure = 5174.626300
New scale = 1.0675000000000008
==============================
Iteration 2
Current scale = 1.0675000000000008
Pressure = -6604.945189
Step reduced to 0.005
New scale = 1.0625000000000009
==============================
Iteration 3
Current scale = 1.0625000000000009
Pressure = -2489.614227
Converged!
Now running full trajectory...
Completed!
==============================
4400, 4400, 4
Adaptive temp step = 100
4400
4400, 4400, 4
Adaptive temp step = 100
4400
4700, 4700, 4
Adaptive temp step = 100
4700
4200, 4200, 4
Adaptive temp step = 100
4200
4400, 4400, 4
Adaptive temp step = 100
4400
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.out
Collected 41 folders
Wrote phase_pred.csv
Label counts:
solid = 18
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
2800 | 1 | 0 | 1
3600 | 4 | 0 | 4
4000 | 4 | 0 | 4
4200 | 3 | 1 | 4
4400 | 2 | 14 | 16
4700 | 0 | 4 | 4
5000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4258.23 K
Uncertainty = 54.90 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4257.7835242397796 55.008034217725168
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 4 0 4
4000 4 0 4
4200 3 1 4
4400 2 14 16
4700 0 4 4
5000 0 4 4
current fit
1 4257.7835242397796 55.008034217725168
possibilities:
current fit
1 4258.0277430366104 54.708614837806877
possibilities:
500.00000000000000 2 0 2
1 4257.6954592632837 54.784802464279522
1000.0000000000000 2 0 2
1 4258.2261117006128 54.482860455625499
1000.0000000000000 2 0 2
1 4258.1340084009571 54.900784622345249
1500.0000000000000 2 0 2
1 4258.2078913606838 54.795712863663425
1500.0000000000000 2 0 2
1 4258.1239724492862 54.852793044556456
2000.0000000000000 2 0 2
1 4258.0032616993922 54.886506003621186
2000.0000000000000 2 0 2
1 4257.9723118621896 54.964167802891815
2800.0000000000000 2 0 2
1 4258.0700416794834 54.876338940945701
2800.0000000000000 2 0 2
1 4257.9086005288782 54.690894668361480
3600.0000000000000 8 0 8
1 4258.7358564872093 53.944942490636720
3600.0000000000000 8 0 8
1 4258.9000408100192 53.857917315641643
4000.0000000000000 8 0 8
1 4268.6799339525942 46.246132384386478
4000.0000000000000 7 1 8
1 4216.2124798562700 58.816691731083580
4200.0000000000000 6 2 8
1 4264.1358519384285 42.808110211634457
4200.0000000000000 4 4 8
1 4204.4969761165039 56.896256010088244
4700.0000000000000 0 8 8
1 4258.7893653584597 53.808743507848405
4700.0000000000000 0 8 8
1 4258.9416137108255 53.687990425713977
5000.0000000000000 0 8 8
1 4258.2198501285120 54.556574960149533
750.00000000000000 4 0 4
1 4258.1426038042919 54.841560880057536
1250.0000000000000 4 0 4
1 4257.9717891147711 54.772652638709786
1750.0000000000000 4 0 4
1 4258.2864630851473 54.832292858709579
2400.0000000000000 4 0 4
1 4258.0762547915383 55.117587571986761
3200.0000000000000 4 0 4
1 4257.9383507457851 54.770647807663757
3800.0000000000000 4 0 4
1 4261.1854317522248 51.470680306691250
4100.0000000000000 3 1 4
1 4237.8874713041714 50.142649805834004
4300.0000000000000 1 3 4
1 4244.6632285174692 51.227535856327457
4550.0000000000000 0 4 4
1 4258.5705652704482 53.398167339881944
4850.0000000000000 0 4 4
1 4258.6052802598606 54.053247796457178
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4200.0000000000000 K
next job: 4 MD duplicate(s) at 4200.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4700.0000000000000 K
next job: 8 MD duplicate(s) at 4200.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
4200, 4200, 4
Adaptive temp step = 100
4200
4200, 4200, 4
Adaptive temp step = 100
4200
4400, 4400, 4
Adaptive temp step = 100
4400
4400, 4400, 4
Adaptive temp step = 100
4400
4700, 4700, 4
Adaptive temp step = 100
4700
4200, 4200, 8
Adaptive temp step = 100
4200
Start running job (temp, id) 4200 1400 ...
Using scale from current temperature folder: 1.0625000000000009
==============================
Iteration 1
Current scale = 1.0625000000000009
Pressure = -5437.388230
Step reduced to 0.005
New scale = 1.057500000000001
==============================
Iteration 2
Current scale = 1.057500000000001
Pressure = -3386.264351
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4200 1500 ...
Using scale from current temperature folder: 1.057500000000001
==============================
Iteration 1
Current scale = 1.057500000000001
Pressure = 23430.200910
New scale = 1.067500000000001
==============================
Iteration 2
Current scale = 1.067500000000001
Pressure = -27240.913500
Step reduced to 0.005
New scale = 1.062500000000001
==============================
Iteration 3
Current scale = 1.062500000000001
Pressure = -18466.049810
New scale = 1.0575000000000012
==============================
Iteration 4
Current scale = 1.0575000000000012
Pressure = -9073.483050
New scale = 1.0525000000000013
==============================
Iteration 5
Current scale = 1.0525000000000013
Pressure = 3701.000400
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4200 1600 ...
Using scale from current temperature folder: 1.0525000000000013
==============================
Iteration 1
Current scale = 1.0525000000000013
Pressure = 41239.412400
New scale = 1.0625000000000013
==============================
Iteration 2
Current scale = 1.0625000000000013
Pressure = -14858.720600
Step reduced to 0.005
New scale = 1.0575000000000014
==============================
Iteration 3
Current scale = 1.0575000000000014
Pressure = -9934.870112
New scale = 1.0525000000000015
==============================
Iteration 4
Current scale = 1.0525000000000015
Pressure = 4243.267720
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4200 1700 ...
Using scale from current temperature folder: 1.0525000000000015
==============================
Iteration 1
Current scale = 1.0525000000000015
Pressure = 26426.514580
New scale = 1.0625000000000016
==============================
Iteration 2
Current scale = 1.0625000000000016
Pressure = -14310.556289
Step reduced to 0.005
New scale = 1.0575000000000017
==============================
Iteration 3
Current scale = 1.0575000000000017
Pressure = 5854.404000
Step reduced to 0.0025
New scale = 1.0600000000000016
==============================
Iteration 4
Current scale = 1.0600000000000016
Pressure = -12028.891305
Step reduced to 0.00125
New scale = 1.0587500000000016
==============================
Iteration 5
Current scale = 1.0587500000000016
Pressure = -16559.610540
New scale = 1.0575000000000017
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.out
Collected 45 folders
Wrote phase_pred.csv
Label counts:
solid = 22
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
2800 | 1 | 0 | 1
3600 | 4 | 0 | 4
4000 | 4 | 0 | 4
4200 | 7 | 1 | 8
4400 | 2 | 14 | 16
4700 | 0 | 4 | 4
5000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4293.23 K
Uncertainty = 36.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4293.0063039592769 36.862037216090513
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 4 0 4
4000 4 0 4
4200 7 1 8
4400 2 14 16
4700 0 4 4
5000 0 4 4
current fit
1 4293.0063039592769 36.862037216090513
possibilities:
current fit
1 4292.7804302733539 36.802916637283737
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 -9.991040 0.128871 1000.783130 12.642175 115.223836 -0.00000024 down 1.860e-08
1500/1 -9.923975 0.193629 1503.674130 12.838741 -2910.499736 0.00000056 up 8.750e-09
2000/1 -9.851064 0.255931 1987.493080 13.014874 -257.763575 -0.00000038 down 3.280e-08
2800/1 -9.727560 0.359694 2793.295280 13.325939 4851.662030 -0.00000199 down 8.420e-08
3600/1 -9.521110 0.464869 3610.053920 13.976171 -676.053820 -0.00000224 down 1.140e-07
3600/2 -9.553358 0.465748 3616.886065 13.858563 -519.485751 -0.00000703 down 8.410e-08
3600/3 -9.513312 0.464268 3605.390090 14.019941 -6492.918940 -0.00000617 down 2.480e-07
3600/4 -9.555803 0.463806 3601.804185 13.844509 4531.805055 -0.00000587 down 9.860e-08
4000/1 -9.434692 0.516609 4011.860715 14.318853 -4067.211954 -0.00000936 down 3.160e-07
4000/2 -9.442005 0.514616 3996.381155 14.268258 -2458.623490 -0.00000834 down 8.880e-08
4000/3 -9.386490 0.515875 4006.154085 14.485594 -10578.602140 -0.00000418 down 8.340e-08
4000/4 -9.369715 0.511103 3969.098445 14.608161 -14466.436321 -0.00001365 down 7.730e-07
4200/1 -9.397034 0.542114 4209.920925 14.426506 -4425.625284 -0.00001234 down 2.780e-08
4200/2 -9.301186 0.544143 4225.675970 14.801177 -7811.277079 -0.00000392 down 2.440e-07
4200/3 -9.327386 0.537015 4170.324765 14.606776 1191.834475 -0.00000392 down 2.170e-07
4200/4 -9.108894 0.526481 4088.517725 15.522741 17302.732810 0.00002068 up 1.220e-05
4200/5 -9.364415 0.544052 4224.969690 14.595053 -6915.473641 -0.00001100 down 4.650e-07
4200/6 -9.281317 0.546119 4241.026000 14.873022 -4098.042770 0.00000279 up 4.670e-07
4200/7 -9.369586 0.548053 4256.045660 14.562844 -9824.435380 -0.00000861 down 1.760e-07
4200/8 -9.329283 0.541507 4205.210980 14.667834 -4787.557377 -0.00000650 down 3.040e-07
4400/1 -8.897968 0.558085 4333.950035 16.281012 49171.741450 0.00004090 up 1.070e-04
4400/10 -8.830178 0.563664 4377.272590 17.217926 21197.067240 0.00001930 up 8.420e-05
4400/11 -8.872386 0.562931 4371.580455 16.664066 36920.331350 0.00003387 up 7.030e-05
4400/12 -8.915492 0.556495 4321.604025 16.041568 53718.640500 0.00003828 up 5.900e-05
4400/13 -8.843464 0.561102 4357.379680 16.894112 27540.114020 0.00003331 up 8.580e-05
4400/14 -8.857822 0.558721 4338.887165 16.824126 34888.807450 0.00002807 up 1.130e-04
4400/15 -8.865824 0.566639 4400.374865 16.442453 42746.859050 0.00004384 up 9.540e-05
4400/16 -8.889178 0.566038 4395.712205 16.289639 53131.455600 0.00003743 up 8.950e-05
4400/2 -9.236509 0.562310 4366.763155 15.020826 -2118.305225 -0.00000026 down 2.610e-07
4400/3 -8.868172 0.558620 4338.105465 16.532895 43859.420350 0.00004519 up 9.090e-05
4400/4 -9.161928 0.561790 4362.721215 15.253482 10045.957641 0.00000555 up 2.450e-07
4400/5 -8.811814 0.554855 4308.868190 17.359978 19159.862385 0.00001515 up 9.730e-05
4400/6 -8.861492 0.554450 4305.719115 16.551476 44954.406950 0.00004071 up 8.370e-05
4400/7 -8.832117 0.555375 4312.905055 17.140871 25091.801005 0.00001528 up 1.010e-04
4400/8 -8.870668 0.557937 4332.796795 16.529868 43435.485830 0.00003430 up 8.620e-05
4400/9 -8.813683 0.552138 4287.763790 17.175159 22621.037545 0.00002268 up 9.970e-05
4700/1 -8.748103 0.602851 4681.592385 17.886079 15779.196790 0.00001300 up 1.680e-04
4700/2 -8.750866 0.604269 4692.599605 17.891811 16220.292555 0.00001454 up 1.170e-04
4700/3 -8.746340 0.600622 4664.282335 17.974110 14722.725352 0.00001019 up 1.320e-04
4700/4 -8.736830 0.603526 4686.831380 17.970562 15957.002870 0.00001414 up 1.850e-04
500/1 -10.055743 0.064251 498.957288 12.470231 119.929709 0.00000003 up 4.810e-09
5000/1 -8.702058 0.638950 4961.927870 18.251314 12643.599629 0.00000476 up 1.200e-04
5000/2 -8.699247 0.644457 5004.693975 18.068558 14397.483253 0.00001049 up 9.980e-05
5000/3 -8.685589 0.635029 4931.475115 18.132787 16687.424305 0.00001129 up 1.520e-04
5000/4 -8.683111 0.644842 5007.685940 18.125318 19328.543365 0.00001587 up 2.080e-04
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.out
Collected 45 folders
Wrote phase_pred.csv
Label counts:
solid = 22
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
2800 | 1 | 0 | 1
3600 | 4 | 0 | 4
4000 | 4 | 0 | 4
4200 | 7 | 1 | 8
4400 | 2 | 14 | 16
4700 | 0 | 4 | 4
5000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4292.86 K
Uncertainty = 36.59 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/cost_table.out
Collected 193 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 45
Total log files (incl. subruns) = 193
Total wall time = 51:08:38
Total seconds = 184118
Total GPU hours = 51.14
====================================
=== PBE correction ===
N rows with PBE energy = 24
MT_LMP = 4292.860173458419
STD_LMP = 36.59164596665974
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.31699192
PBE_energy_eV_per_atom = -9.45347977
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.86482189
PBE_energy_eV_per_atom = -9.02944019
DH_LMP_raw_PBE = 0.45217003 eV/atom
DH_LMP_PBE = 0.40880230 eV/atom
DH_PBE = 0.38067186 eV/atom
Cp_solid_PBE = 2.03286193e-04 eV/atom/K
Cp_liquid_PBE = 4.59817576e-04 eV/atom/K
Cp_avg_PBE = 3.04929290e-04 eV/atom/K
DeltaT_PBE = 142.22 K
DH_raw_PBE = 0.42403958 eV/atom
MT_PBE = 3997.46050184 K
Zr1 N1 1.0 2.8098903100000001 0.0000000000000000 1.6222919700000000 0.9366297700000000 2.6491899399999999 1.6222919700000000 0.0000000100000000 0.0000000100000000 3.2445808899999999 Zr N 1 1 direct 0.5000000000000000 0.5000000000000000 0.5000000000000000 Zr 0.0000000000000000 -0.0000000000000000 -0.0000000000000000 N
No output files have been received yet.