=======================================================================================================
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)
=======================================================================================================
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -13.902833057547561
-9.0000000000000003E-016 13.902833057547561 9.0000000000000003E-016
13.902833057547561 0.0000000000000000 9.0000000000000003E-016
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
13.903 13.903 13.903 90.000 90.000 90.000
In UNIT-cell, number of atoms: 4 4 total: 8
Inverse Matrix is:
4.6562457500635005E-018 -0.0000000000000000 7.1927785931164639E-002
4.6562457500635013E-018 7.1927785931164639E-002 4.6562457500635005E-018
-7.1927785931164639E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 108 108 total: 216
====================================================================================================
/projects/bhin/hqj/sluschi_auto/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/Dir_lammps
['Hf', 'C']
elements: ['Hf', 'C']
counts: [108, 108]
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -5600.051910
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 24346.280900
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 8894.853850
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -5600.056880
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = 1541.209503
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9987499999999999
==============================
Iteration 1
Current scale = 0.9987499999999999
Pressure = 23596.918300
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -36969.158300
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -7418.824730
New scale = 0.9987499999999999
==============================
Iteration 4
Current scale = 0.9987499999999999
Pressure = 23596.929200
Step reduced to 0.0025
New scale = 1.00125
==============================
Iteration 5
Current scale = 1.00125
Pressure = 7363.440850
New scale = 1.00375
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.00375
==============================
Iteration 1
Current scale = 1.00375
Pressure = 18818.628700
New scale = 1.01375
==============================
Iteration 2
Current scale = 1.01375
Pressure = -40301.274200
Step reduced to 0.005
New scale = 1.00875
==============================
Iteration 3
Current scale = 1.00875
Pressure = -10774.938230
New scale = 1.0037500000000001
==============================
Iteration 4
Current scale = 1.0037500000000001
Pressure = 18820.412300
Step reduced to 0.0025
New scale = 1.00625
==============================
Iteration 5
Current scale = 1.00625
Pressure = 4220.403760
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.00625
==============================
Iteration 1
Current scale = 1.00625
Pressure = 37543.750900
New scale = 1.01625
==============================
Iteration 2
Current scale = 1.01625
Pressure = -28674.531400
Step reduced to 0.005
New scale = 1.0112500000000002
==============================
Iteration 3
Current scale = 1.0112500000000002
Pressure = 2496.153750
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
Wrote /projects/bhin/hqj/sluschi_auto/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/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 = 6621.50 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6626.6649266612940
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
Start running job (temp, id) 2800 1000 ...
Using closest available scale or default: 1.0112500000000002
==============================
Iteration 1
Current scale = 1.0112500000000002
Pressure = 53645.432000
New scale = 1.0212500000000002
==============================
Iteration 2
Current scale = 1.0212500000000002
Pressure = -2399.314054
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/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 = 9728.68 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9745.8952757199040
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
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.0212500000000002
==============================
Iteration 1
Current scale = 1.0212500000000002
Pressure = 58260.959500
New scale = 1.0312500000000002
==============================
Iteration 2
Current scale = 1.0312500000000002
Pressure = 14634.634300
New scale = 1.0412500000000002
==============================
Iteration 3
Current scale = 1.0412500000000002
Pressure = -17602.055350
Step reduced to 0.005
New scale = 1.0362500000000003
==============================
Iteration 4
Current scale = 1.0362500000000003
Pressure = 3005.930160
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/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 = 12781.64 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12761.847665011926
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
Start running job (temp, id) 4400 1000 ...
Using closest available scale or default: 1.0362500000000003
==============================
Iteration 1
Current scale = 1.0362500000000003
Pressure = 77356.420200
New scale = 1.0462500000000003
==============================
Iteration 2
Current scale = 1.0462500000000003
Pressure = 44143.630450
New scale = 1.0562500000000004
==============================
Iteration 3
Current scale = 1.0562500000000004
Pressure = 9727.166420
New scale = 1.0662500000000004
==============================
Iteration 4
Current scale = 1.0662500000000004
Pressure = -30926.644900
Step reduced to 0.005
New scale = 1.0612500000000005
==============================
Iteration 5
Current scale = 1.0612500000000005
Pressure = -26947.197700
New scale = 1.0562500000000006
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 7
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
4400 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4570.87 K
Uncertainty = 15748.54 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4570.8739907999998 15672.774749423637
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 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 5200.0 K
5200, 5200, 1
Adaptive temp step = 100
Start running job (temp, id) 5200 1000 ...
Using closest available scale or default: 1.0562500000000006
==============================
Iteration 1
Current scale = 1.0562500000000006
Pressure = 70787.959100
New scale = 1.0662500000000006
==============================
Iteration 2
Current scale = 1.0662500000000006
Pressure = 38382.046800
New scale = 1.0762500000000006
==============================
Iteration 3
Current scale = 1.0762500000000006
Pressure = 3415.500900
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/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
4400 | 1 | 0 | 1
5200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4558.44 K
Uncertainty = 20835.75 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4558.4358247529999 20821.390971222787
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 1 0 1
5200 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4800.0000000000000 K
4800, 4800, 1
Adaptive temp step = 100
Start running job (temp, id) 4800 1000 ...
Using closest available scale or default: 1.0562500000000006
==============================
Iteration 1
Current scale = 1.0562500000000006
Pressure = 34367.131500
New scale = 1.0662500000000006
==============================
Iteration 2
Current scale = 1.0662500000000006
Pressure = 5796.538277
New scale = 1.0762500000000006
==============================
Iteration 3
Current scale = 1.0762500000000006
Pressure = -14614.125510
Step reduced to 0.005
New scale = 1.0712500000000007
==============================
Iteration 4
Current scale = 1.0712500000000007
Pressure = 12141.633670
Step reduced to 0.0025
New scale = 1.0737500000000006
==============================
Iteration 5
Current scale = 1.0737500000000006
Pressure = -5522.842090
Step reduced to 0.00125
New scale = 1.0725000000000007
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/Dir_lammps/summary.out
Collected 9 folders
Wrote phase_pred.csv
Label counts:
solid = 7
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
4400 | 1 | 0 | 1
4800 | 0 | 1 | 1
5200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4567.15 K
Uncertainty = 20699.14 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4567.1547643079994 20787.774484162481
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 1 0 1
4800 0 1 1
5200 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4800.0000000000000 K
4400, 4400, 4
Adaptive temp step = 100
Start running job (temp, id) 4400 1100 ...
Using scale from current temperature folder: 1.0562500000000006
==============================
Iteration 1
Current scale = 1.0562500000000006
Pressure = 11890.165470
New scale = 1.0662500000000006
==============================
Iteration 2
Current scale = 1.0662500000000006
Pressure = -25421.905119
Step reduced to 0.005
New scale = 1.0612500000000007
==============================
Iteration 3
Current scale = 1.0612500000000007
Pressure = -5279.808300
New scale = 1.0562500000000008
==============================
Iteration 4
Current scale = 1.0562500000000008
Pressure = 2847.194290
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1200 ...
Using scale from current temperature folder: 1.0562500000000008
==============================
Iteration 1
Current scale = 1.0562500000000008
Pressure = 1992.205680
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1300 ...
Using scale from current temperature folder: 1.0562500000000008
==============================
Iteration 1
Current scale = 1.0562500000000008
Pressure = 7932.891550
New scale = 1.0662500000000008
==============================
Iteration 2
Current scale = 1.0662500000000008
Pressure = -21261.858381
Step reduced to 0.005
New scale = 1.061250000000001
==============================
Iteration 3
Current scale = 1.061250000000001
Pressure = 12459.777100
Step reduced to 0.0025
New scale = 1.0637500000000009
==============================
Iteration 4
Current scale = 1.0637500000000009
Pressure = 1268.423420
Converged!
Now running full trajectory...
Completed!
==============================
4800, 4800, 4
Adaptive temp step = 100
4800
Start running job (temp, id) 4800 1100 ...
Using scale from current temperature folder: 1.0725000000000007
==============================
Iteration 1
Current scale = 1.0725000000000007
Pressure = 2044.534590
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/Dir_lammps
['Hf', 'C']
elements: ['Hf', 'C']
counts: [108, 108]
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/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4400 | 3 | 1 | 4
4800 | 0 | 1 | 1
5200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4410.79 K
Uncertainty = 20211.60 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4410.7940712000000 20207.725748315508
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 3 1 4
4800 0 1 1
5200 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4800.0000000000000 K
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: 1.0637500000000009
==============================
Iteration 1
Current scale = 1.0637500000000009
Pressure = -55712.505400
Step reduced to 0.005
New scale = 1.058750000000001
==============================
Iteration 2
Current scale = 1.058750000000001
Pressure = -29109.397100
New scale = 1.053750000000001
==============================
Iteration 3
Current scale = 1.053750000000001
Pressure = -22034.129990
New scale = 1.0487500000000012
==============================
Iteration 4
Current scale = 1.0487500000000012
Pressure = -24122.975410
New scale = 1.0437500000000013
==============================
Iteration 5
Current scale = 1.0437500000000013
Pressure = 1827.841480
Converged!
Now running full trajectory...
Completed!
==============================
4400, 4400, 4
Adaptive temp step = 100
4400
4800, 4800, 4
Adaptive temp step = 100
4800
Start running job (temp, id) 4800 1100 ...
Using scale from current temperature folder: 1.0725000000000007
==============================
Iteration 1
Current scale = 1.0725000000000007
Pressure = 2415.145020
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4800 1200 ...
Using scale from current temperature folder: 1.0725000000000007
==============================
Iteration 1
Current scale = 1.0725000000000007
Pressure = -9084.527980
Step reduced to 0.005
New scale = 1.0675000000000008
==============================
Iteration 2
Current scale = 1.0675000000000008
Pressure = 8530.944440
Step reduced to 0.0025
New scale = 1.0700000000000007
==============================
Iteration 3
Current scale = 1.0700000000000007
Pressure = 4583.867130
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4800 1300 ...
Using scale from current temperature folder: 1.0700000000000007
==============================
Iteration 1
Current scale = 1.0700000000000007
Pressure = -11193.178310
Step reduced to 0.005
New scale = 1.0650000000000008
==============================
Iteration 2
Current scale = 1.0650000000000008
Pressure = 6502.515690
Step reduced to 0.0025
New scale = 1.0675000000000008
==============================
Iteration 3
Current scale = 1.0675000000000008
Pressure = 14438.316700
New scale = 1.0700000000000007
==============================
Iteration 4
Current scale = 1.0700000000000007
Pressure = 11362.575540
New scale = 1.0725000000000007
==============================
Iteration 5
Current scale = 1.0725000000000007
Pressure = -1075.076260
Converged!
Now running full trajectory...
Completed!
==============================
4000, 4000, 1
Adaptive temp step = 100
4000
Wrote /projects/bhin/hqj/sluschi_auto/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/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 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 1 | 0 | 1
4400 | 3 | 1 | 4
4800 | 0 | 4 | 4
5200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4467.16 K
Uncertainty = 179.14 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4467.9627726676454 176.46920639193212
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 3 1 4
4800 0 4 4
5200 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 4800.0000000000000 K
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: 1.0437500000000013
==============================
Iteration 1
Current scale = 1.0437500000000013
Pressure = 7528.489500
New scale = 1.0537500000000013
==============================
Iteration 2
Current scale = 1.0537500000000013
Pressure = -17695.413154
Step reduced to 0.005
New scale = 1.0487500000000014
==============================
Iteration 3
Current scale = 1.0487500000000014
Pressure = -13192.351090
New scale = 1.0437500000000015
==============================
Iteration 4
Current scale = 1.0437500000000015
Pressure = 6295.084680
Step reduced to 0.0025
New scale = 1.0462500000000015
==============================
Iteration 5
Current scale = 1.0462500000000015
Pressure = -4317.343470
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0462500000000015
==============================
Iteration 1
Current scale = 1.0462500000000015
Pressure = 8928.601140
New scale = 1.0562500000000015
==============================
Iteration 2
Current scale = 1.0562500000000015
Pressure = -19243.770670
Step reduced to 0.005
New scale = 1.0512500000000016
==============================
Iteration 3
Current scale = 1.0512500000000016
Pressure = -12593.517055
New scale = 1.0462500000000017
==============================
Iteration 4
Current scale = 1.0462500000000017
Pressure = 12809.566300
Step reduced to 0.0025
New scale = 1.0487500000000016
==============================
Iteration 5
Current scale = 1.0487500000000016
Pressure = -5925.144505
Step reduced to 0.00125
New scale = 1.0475000000000017
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0475000000000017
==============================
Iteration 1
Current scale = 1.0475000000000017
Pressure = -5595.925925
Step reduced to 0.005
New scale = 1.0425000000000018
==============================
Iteration 2
Current scale = 1.0425000000000018
Pressure = 17408.042700
Step reduced to 0.0025
New scale = 1.0450000000000017
==============================
Iteration 3
Current scale = 1.0450000000000017
Pressure = 24202.302900
New scale = 1.0475000000000017
==============================
Iteration 4
Current scale = 1.0475000000000017
Pressure = -1338.750010
Converged!
Now running full trajectory...
Completed!
==============================
4400, 4400, 4
Adaptive temp step = 100
4400
4400, 4400, 4
Adaptive temp step = 100
4400
4800, 4800, 4
Adaptive temp step = 100
4800
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
Wrote /projects/bhin/hqj/sluschi_auto/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 13
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 | 3 | 1 | 4
4800 | 0 | 4 | 4
5200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4480.07 K
Uncertainty = 112.86 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4480.2510714487471 111.66839666461732
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 3 1 4
4800 0 4 4
5200 0 1 1
current fit
1 4480.2510714487471 111.66839666461732
possibilities:
current fit
0 4480.2510714487471 111.66839666461732
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 -10.402199 0.127322 987.287784 12.854906 -353.523494 0.00000115 up 1.480e-09
1500/1 -10.327326 0.195745 1517.859510 13.003312 1484.703290 -0.00000077 down 5.440e-09
2000/1 -10.250447 0.258439 2004.006325 13.178552 330.511657 0.00000013 up 1.310e-08
2800/1 -10.114924 0.361188 2800.756055 13.479451 2744.102778 -0.00000382 down 2.280e-09
3600/1 -9.945155 0.464571 3602.416925 13.909104 173.645212 -0.00001140 down 4.260e-08
4000/1 -9.757724 0.520381 4035.183475 14.421790 -2223.753350 -0.00000204 down 2.660e-07
4000/2 -9.778160 0.521261 4042.006840 14.426776 -10326.550989 -0.00001455 down 1.560e-07
4000/3 -9.790662 0.519406 4027.622900 14.401996 -9484.559930 -0.00001677 down 5.950e-08
4000/4 -9.784999 0.521727 4045.618120 14.413105 -9284.434034 -0.00001499 down 5.890e-09
4400/1 -9.469923 0.563629 4370.541395 15.129598 6307.486775 0.00000917 up 3.300e-07
4400/2 -9.450887 0.572444 4438.896610 15.254826 -2397.654808 0.00000193 up 5.630e-08
4400/3 -9.427895 0.552029 4280.588075 15.069324 20006.157278 0.00001870 up 1.300e-06
4400/4 -9.031305 0.567571 4401.106745 15.978212 22335.691932 0.00004751 up 6.910e-05
4800/1 -8.908416 0.623902 4837.917845 16.728511 11321.805576 0.00001126 up 9.420e-05
4800/2 -8.894041 0.609873 4729.127525 16.809413 6620.112385 0.00001274 up 8.930e-05
4800/3 -8.910046 0.620588 4812.220245 16.735789 11511.770767 0.00001431 up 8.820e-05
4800/4 -8.893273 0.621040 4815.721560 16.797996 11281.436552 0.00001113 up 8.930e-05
500/1 -10.469912 0.064245 498.173449 12.697276 172.366320 0.00000006 up 2.030e-10
5200/1 -8.821587 0.674896 5233.337085 17.146360 11715.962330 0.00001261 up 1.410e-04
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 13
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 | 3 | 1 | 4
4800 | 0 | 4 | 4
5200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4480.01 K
Uncertainty = 112.40 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/Dir_lammps/cost_table.out
Collected 93 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 19
Total log files (incl. subruns) = 93
Total wall time = 35:36:06
Total seconds = 128166
Total GPU hours = 35.60
====================================
/projects/bhin/hqj/sluschi_auto/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/Dir_lammps
['Hf', 'C']
elements: ['Hf', 'C']
counts: [108, 108]
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/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 13
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 | 3 | 1 | 4
4800 | 0 | 4 | 4
5200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4479.67 K
Uncertainty = 112.02 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4480.4240969967213 112.24289249526809
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 3 1 4
4800 0 4 4
5200 0 1 1
current fit
1 4480.4240969967213 112.24289249526809
possibilities:
current fit
0 4480.4240969967213 112.24289249526809
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 4800.0000000000000 K
next job: 4 MD duplicate(s) at 4600.0000000000000 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
4800, 4800, 4
Adaptive temp step = 100
4800
4600, 4600, 4
Adaptive temp step = 100
4600
Start running job (temp, id) 4600 1000 ...
Using closest available scale or default: 1.0637500000000009
==============================
Iteration 1
Current scale = 1.0637500000000009
Pressure = -5041.769703
Step reduced to 0.005
New scale = 1.058750000000001
==============================
Iteration 2
Current scale = 1.058750000000001
Pressure = 18393.260400
Step reduced to 0.0025
New scale = 1.061250000000001
==============================
Iteration 3
Current scale = 1.061250000000001
Pressure = 13338.571250
New scale = 1.0637500000000009
==============================
Iteration 4
Current scale = 1.0637500000000009
Pressure = 12798.476300
New scale = 1.0662500000000008
==============================
Iteration 5
Current scale = 1.0662500000000008
Pressure = -4860.736650
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4600 1100 ...
Using scale from current temperature folder: 1.0662500000000008
==============================
Iteration 1
Current scale = 1.0662500000000008
Pressure = -9551.709774
Step reduced to 0.005
New scale = 1.061250000000001
==============================
Iteration 2
Current scale = 1.061250000000001
Pressure = 3619.828670
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4600 1200 ...
Using scale from current temperature folder: 1.061250000000001
==============================
Iteration 1
Current scale = 1.061250000000001
Pressure = 4137.500702
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4600 1300 ...
Using scale from current temperature folder: 1.061250000000001
==============================
Iteration 1
Current scale = 1.061250000000001
Pressure = 17404.781500
New scale = 1.071250000000001
==============================
Iteration 2
Current scale = 1.071250000000001
Pressure = -11880.774720
Step reduced to 0.005
New scale = 1.066250000000001
==============================
Iteration 3
Current scale = 1.066250000000001
Pressure = -20608.234070
New scale = 1.0612500000000011
==============================
Iteration 4
Current scale = 1.0612500000000011
Pressure = 8924.560760
Step reduced to 0.0025
New scale = 1.063750000000001
==============================
Iteration 5
Current scale = 1.063750000000001
Pressure = 18645.276500
New scale = 1.066250000000001
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: 1.0637500000000009
==============================
Iteration 1
Current scale = 1.0637500000000009
Pressure = -7801.616006
Step reduced to 0.005
New scale = 1.058750000000001
==============================
Iteration 2
Current scale = 1.058750000000001
Pressure = -13642.362670
New scale = 1.053750000000001
==============================
Iteration 3
Current scale = 1.053750000000001
Pressure = 19042.667100
Step reduced to 0.0025
New scale = 1.056250000000001
==============================
Iteration 4
Current scale = 1.056250000000001
Pressure = 3291.741910
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1500 ...
Using scale from current temperature folder: 1.056250000000001
==============================
Iteration 1
Current scale = 1.056250000000001
Pressure = 23039.800300
New scale = 1.066250000000001
==============================
Iteration 2
Current scale = 1.066250000000001
Pressure = 235.945210
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1600 ...
Using scale from current temperature folder: 1.066250000000001
==============================
Iteration 1
Current scale = 1.066250000000001
Pressure = 2350.841821
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1700 ...
Using scale from current temperature folder: 1.066250000000001
==============================
Iteration 1
Current scale = 1.066250000000001
Pressure = -14983.688310
Step reduced to 0.005
New scale = 1.0612500000000011
==============================
Iteration 2
Current scale = 1.0612500000000011
Pressure = 5694.005420
Step reduced to 0.0025
New scale = 1.063750000000001
==============================
Iteration 3
Current scale = 1.063750000000001
Pressure = 5440.283060
New scale = 1.066250000000001
==============================
Iteration 4
Current scale = 1.066250000000001
Pressure = -12626.417468
Step reduced to 0.00125
New scale = 1.065000000000001
==============================
Iteration 5
Current scale = 1.065000000000001
Pressure = -9338.647860
New scale = 1.063750000000001
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/Dir_lammps/summary.out
Collected 27 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 13
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 | 4 | 4 | 8
4600 | 0 | 4 | 4
4800 | 0 | 4 | 4
5200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4382.61 K
Uncertainty = 61.54 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4382.7993545360696 61.048046791019935
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 4 4 8
4600 0 4 4
4800 0 4 4
5200 0 1 1
current fit
1 4382.7993545360696 61.048046791019935
possibilities:
current fit
0 4382.7993545360696 61.048046791019935
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 4600.0000000000000 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
4600, 4600, 4
Adaptive temp step = 100
4600
4400, 4400, 16
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1800 ...
Using scale from current temperature folder: 1.063750000000001
==============================
Iteration 1
Current scale = 1.063750000000001
Pressure = -9046.193342
Step reduced to 0.005
New scale = 1.0587500000000012
==============================
Iteration 2
Current scale = 1.0587500000000012
Pressure = 9940.375660
Step reduced to 0.0025
New scale = 1.0612500000000011
==============================
Iteration 3
Current scale = 1.0612500000000011
Pressure = 14959.529870
New scale = 1.063750000000001
==============================
Iteration 4
Current scale = 1.063750000000001
Pressure = -13535.230500
Step reduced to 0.00125
New scale = 1.062500000000001
==============================
Iteration 5
Current scale = 1.062500000000001
Pressure = -3086.640470
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1900 ...
Using scale from current temperature folder: 1.062500000000001
==============================
Iteration 1
Current scale = 1.062500000000001
Pressure = 3068.864300
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 2000 ...
Using scale from current temperature folder: 1.062500000000001
==============================
Iteration 1
Current scale = 1.062500000000001
Pressure = 6040.789610
New scale = 1.0725000000000011
==============================
Iteration 2
Current scale = 1.0725000000000011
Pressure = -14618.584020
Step reduced to 0.005
New scale = 1.0675000000000012
==============================
Iteration 3
Current scale = 1.0675000000000012
Pressure = -19306.453610
New scale = 1.0625000000000013
==============================
Iteration 4
Current scale = 1.0625000000000013
Pressure = -8386.655655
New scale = 1.0575000000000014
==============================
Iteration 5
Current scale = 1.0575000000000014
Pressure = 2980.282180
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 2100 ...
Using scale from current temperature folder: 1.0575000000000014
==============================
Iteration 1
Current scale = 1.0575000000000014
Pressure = 12312.047130
New scale = 1.0675000000000014
==============================
Iteration 2
Current scale = 1.0675000000000014
Pressure = -21409.267558
Step reduced to 0.005
New scale = 1.0625000000000016
==============================
Iteration 3
Current scale = 1.0625000000000016
Pressure = -8039.313407
New scale = 1.0575000000000017
==============================
Iteration 4
Current scale = 1.0575000000000017
Pressure = 14992.163900
Step reduced to 0.0025
New scale = 1.0600000000000016
==============================
Iteration 5
Current scale = 1.0600000000000016
Pressure = 23110.282800
New scale = 1.0625000000000016
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 2200 ...
Using scale from current temperature folder: 1.0625000000000016
==============================
Iteration 1
Current scale = 1.0625000000000016
Pressure = 8882.181690
New scale = 1.0725000000000016
==============================
Iteration 2
Current scale = 1.0725000000000016
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 4382.79935453607
STD_LMP = 61.048046791019935
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.64213538
PBE_energy_eV_per_atom = -11.09473153
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -9.03021829
PBE_energy_eV_per_atom = -10.53056318
DH_LMP_raw_PBE = 0.61191710 eV/atom
DH_LMP_PBE = 0.55768114 eV/atom
DH_PBE = 0.50993239 eV/atom
Cp_solid_PBE = 2.28181837e-04 eV/atom/K
Cp_liquid_PBE = 2.46382813e-04 eV/atom/K
Cp_avg_PBE = 2.37282325e-04 eV/atom/K
DeltaT_PBE = 228.57 K
DH_raw_PBE = 0.56416835 eV/atom
MT_PBE = 4007.54337604 K
Job lease expired while running. Marked failed and abandoned.
Hf4 C4 1.0 4.6342776858491872 0.0000000000000000 0.0000000000000003 -0.0000000000000003 4.6342776858491872 0.0000000000000003 0.0000000000000000 0.0000000000000000 4.6342776858491872 Hf C 4 4 direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 Hf4+ 0.0000000000000000 0.5000000000000000 0.5000000000000000 Hf4+ 0.5000000000000000 0.0000000000000000 0.5000000000000000 Hf4+ 0.5000000000000000 0.5000000000000000 0.0000000000000000 Hf4+ 0.0000000000000000 0.0000000000000000 0.5000000000000000 C4- 0.0000000000000000 0.5000000000000000 0.0000000000000000 C4- 0.5000000000000000 0.0000000000000000 0.0000000000000000 C4- 0.5000000000000000 0.5000000000000000 0.5000000000000000 C4-
No output files have been received yet.