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:
0.0000000000000000 0.0000000000000000 -10.437641970000000
7.8316954100000000 8.1389394900000003 0.0000000000000000
7.8316984400000003 -8.1389394900000003 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.438 11.295 11.295 92.204 90.000 90.000
In UNIT-cell, number of atoms: 1 2 total: 3
Inverse Matrix is:
0.0000000000000000 6.3843124266456469E-002 6.3843124266456469E-002
0.0000000000000000 6.1433077041138338E-002 -6.1433053273340740E-002
-9.5807080073661496E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 45 90 total: 135
POSCAR_STRCT atoms = 135
Accepted radius = 11 with 135 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/bc7fddca-073d-496c-a948-a0f738f782ac/HfB2/Dir_lammps
['Hf', 'B']
elements: ['Hf', 'B']
counts: [45, 90]
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 = -1799.870524
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 18380.259100
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -48849.010300
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -15563.622600
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 18380.259100
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 1195.375394
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 26252.024700
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -41456.453200
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = -8608.324580
New scale = 1.0025000000000004
==============================
Iteration 4
Current scale = 1.0025000000000004
Pressure = 26252.024700
Step reduced to 0.0025
New scale = 1.0050000000000003
==============================
Iteration 5
Current scale = 1.0050000000000003
Pressure = 8169.723820
New scale = 1.0075000000000003
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 16144.369800
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = -48124.872600
Step reduced to 0.005
New scale = 1.0125000000000004
==============================
Iteration 3
Current scale = 1.0125000000000004
Pressure = -16584.322300
New scale = 1.0075000000000005
==============================
Iteration 4
Current scale = 1.0075000000000005
Pressure = 16144.051000
Step reduced to 0.0025
New scale = 1.0100000000000005
==============================
Iteration 5
Current scale = 1.0100000000000005
Pressure = 217.150105
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/bc7fddca-073d-496c-a948-a0f738f782ac/HfB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/bc7fddca-073d-496c-a948-a0f738f782ac/HfB2/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2044.93 K
Uncertainty = 6626.34 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6623.8231194255031
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: 1.0100000000000005
==============================
Iteration 1
Current scale = 1.0100000000000005
Pressure = 79001.177000
New scale = 1.0200000000000005
==============================
Iteration 2
Current scale = 1.0200000000000005
Pressure = 23177.758430
New scale = 1.0300000000000005
==============================
Iteration 3
Current scale = 1.0300000000000005
Pressure = -33719.270100
Step reduced to 0.005
New scale = 1.0250000000000006
==============================
Iteration 4
Current scale = 1.0250000000000006
Pressure = -9714.546209
New scale = 1.0200000000000007
==============================
Iteration 5
Current scale = 1.0200000000000007
Pressure = 23829.003900
Step reduced to 0.0025
New scale = 1.0225000000000006
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/bc7fddca-073d-496c-a948-a0f738f782ac/HfB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/bc7fddca-073d-496c-a948-a0f738f782ac/HfB2/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 = 9759.91 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9720.6574743073161
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: 1.0225000000000006
==============================
Iteration 1
Current scale = 1.0225000000000006
Pressure = 94437.598400
New scale = 1.0325000000000006
==============================
Iteration 2
Current scale = 1.0325000000000006
Pressure = 35325.065280
New scale = 1.0425000000000006
==============================
Iteration 3
Current scale = 1.0425000000000006
Pressure = 22383.820850
New scale = 1.0525000000000007
==============================
Iteration 4
Current scale = 1.0525000000000007
Pressure = -33209.161580
Step reduced to 0.005
New scale = 1.0475000000000008
==============================
Iteration 5
Current scale = 1.0475000000000008
Pressure = -20103.791930
New scale = 1.0425000000000009
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/bc7fddca-073d-496c-a948-a0f738f782ac/HfB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/bc7fddca-073d-496c-a948-a0f738f782ac/HfB2/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 = 12756.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12763.639405660248
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: 1.0425000000000009
==============================
Iteration 1
Current scale = 1.0425000000000009
Pressure = 82800.542260
New scale = 1.0525000000000009
==============================
Iteration 2
Current scale = 1.0525000000000009
Pressure = 62117.684000
New scale = 1.0625000000000009
==============================
Iteration 3
Current scale = 1.0625000000000009
Pressure = 25653.945600
New scale = 1.072500000000001
==============================
Iteration 4
Current scale = 1.072500000000001
Pressure = 9469.883810
New scale = 1.082500000000001
==============================
Iteration 5
Current scale = 1.082500000000001
Pressure = -2363.398240
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/bc7fddca-073d-496c-a948-a0f738f782ac/HfB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/bc7fddca-073d-496c-a948-a0f738f782ac/HfB2/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 = 17723.18 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17738.527103960419
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: 1.082500000000001
==============================
Iteration 1
Current scale = 1.082500000000001
Pressure = -30713.252590
Step reduced to 0.005
New scale = 1.077500000000001
==============================
Iteration 2
Current scale = 1.077500000000001
Pressure = -25785.302870
New scale = 1.0725000000000011
==============================
Iteration 3
Current scale = 1.0725000000000011
Pressure = -27636.149030
New scale = 1.0675000000000012
==============================
Iteration 4
Current scale = 1.0675000000000012
Pressure = -11576.369710
New scale = 1.0625000000000013
==============================
Iteration 5
Current scale = 1.0625000000000013
Pressure = -11173.077204
New scale = 1.0575000000000014
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/bc7fddca-073d-496c-a948-a0f738f782ac/HfB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/bc7fddca-073d-496c-a948-a0f738f782ac/HfB2/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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 | 0 | 1 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3712.05 K
Uncertainty = 17762.40 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17728.728047876724
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 0 1 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0425000000000009
==============================
Iteration 1
Current scale = 1.0425000000000009
Pressure = -5171.901710
Step reduced to 0.005
New scale = 1.037500000000001
==============================
Iteration 2
Current scale = 1.037500000000001
Pressure = 19999.020300
Step reduced to 0.0025
New scale = 1.040000000000001
==============================
Iteration 3
Current scale = 1.040000000000001
Pressure = 13103.205370
New scale = 1.0425000000000009
==============================
Iteration 4
Current scale = 1.0425000000000009
Pressure = 4869.240599
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/bc7fddca-073d-496c-a948-a0f738f782ac/HfB2/Dir_lammps
['Hf', 'B']
elements: ['Hf', 'B']
counts: [45, 90]
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/bc7fddca-073d-496c-a948-a0f738f782ac/HfB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/bc7fddca-073d-496c-a948-a0f738f782ac/HfB2/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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 | 0 | 1 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3712.05 K
Uncertainty = 17773.49 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17758.147408568435
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 0 1 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0425000000000009
==============================
Iteration 1
Current scale = 1.0425000000000009
Pressure = -11970.888530
Step reduced to 0.005
New scale = 1.037500000000001
==============================
Iteration 2
Current scale = 1.037500000000001
Pressure = 36522.098180
Step reduced to 0.0025
New scale = 1.040000000000001
==============================
Iteration 3
Current scale = 1.040000000000001
Pressure = 31394.953000
New scale = 1.0425000000000009
==============================
Iteration 4
Current scale = 1.0425000000000009
Pressure = 25482.088300
New scale = 1.0450000000000008
==============================
Iteration 5
Current scale = 1.0450000000000008
Pressure = 9466.719650
New scale = 1.0475000000000008
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0475000000000008
==============================
Iteration 1
Current scale = 1.0475000000000008
Pressure = -16612.520370
Step reduced to 0.005
New scale = 1.0425000000000009
==============================
Iteration 2
Current scale = 1.0425000000000009
Pressure = 27981.079000
Step reduced to 0.0025
New scale = 1.0450000000000008
==============================
Iteration 3
Current scale = 1.0450000000000008
Pressure = -7657.528420
Step reduced to 0.00125
New scale = 1.0437500000000008
==============================
Iteration 4
Current scale = 1.0437500000000008
Pressure = -5231.794810
New scale = 1.0425000000000009
==============================
Iteration 5
Current scale = 1.0425000000000009
Pressure = 11438.424490
Step reduced to 0.000625
New scale = 1.043125000000001
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.043125000000001
==============================
Iteration 1
Current scale = 1.043125000000001
Pressure = 14488.695290
New scale = 1.053125000000001
==============================
Iteration 2
Current scale = 1.053125000000001
Pressure = -3988.227380
Converged!
Now running full trajectory...
Completed!
==============================
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0575000000000014
==============================
Iteration 1
Current scale = 1.0575000000000014
Pressure = -13004.081810
Step reduced to 0.005
New scale = 1.0525000000000015
==============================
Iteration 2
Current scale = 1.0525000000000015
Pressure = 24694.715990
Step reduced to 0.0025
New scale = 1.0550000000000015
==============================
Iteration 3
Current scale = 1.0550000000000015
Pressure = 13847.875010
New scale = 1.0575000000000014
==============================
Iteration 4
Current scale = 1.0575000000000014
Pressure = -23470.784930
Step reduced to 0.00125
New scale = 1.0562500000000015
==============================
Iteration 5
Current scale = 1.0562500000000015
Pressure = -2145.310660
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0562500000000015
==============================
Iteration 1
Current scale = 1.0562500000000015
Pressure = -1644.474393
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0562500000000015
==============================
Iteration 1
Current scale = 1.0562500000000015
Pressure = 52.917960
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/bc7fddca-073d-496c-a948-a0f738f782ac/HfB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/bc7fddca-073d-496c-a948-a0f738f782ac/HfB2/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 8
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 | 3 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3237.36 K
Uncertainty = 407.54 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3236.1655594014574 407.34758095573170
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 3 4
4000 0 4 4
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.053125000000001
==============================
Iteration 1
Current scale = 1.053125000000001
Pressure = -106346.749900
Step reduced to 0.005
New scale = 1.048125000000001
==============================
Iteration 2
Current scale = 1.048125000000001
Pressure = -51626.611200
New scale = 1.0431250000000012
==============================
Iteration 3
Current scale = 1.0431250000000012
Pressure = -42780.234500
New scale = 1.0381250000000013
==============================
Iteration 4
Current scale = 1.0381250000000013
Pressure = -48484.888300
New scale = 1.0331250000000014
==============================
Iteration 5
Current scale = 1.0331250000000014
Pressure = -8799.788270
New scale = 1.0281250000000015
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/bc7fddca-073d-496c-a948-a0f738f782ac/HfB2/Dir_lammps
['Hf', 'B']
elements: ['Hf', 'B']
counts: [45, 90]
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/bc7fddca-073d-496c-a948-a0f738f782ac/HfB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/bc7fddca-073d-496c-a948-a0f738f782ac/HfB2/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 8
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 | 3 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3235.99 K
Uncertainty = 406.97 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3235.6277548160165 408.42336265570520
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 3 4
4000 0 4 4
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.053125000000001
==============================
Iteration 1
Current scale = 1.053125000000001
Pressure = -82968.886300
Step reduced to 0.005
New scale = 1.048125000000001
==============================
Iteration 2
Current scale = 1.048125000000001
Pressure = -63494.433900
New scale = 1.0431250000000012
==============================
Iteration 3
Current scale = 1.0431250000000012
Pressure = -56429.576900
New scale = 1.0381250000000013
==============================
Iteration 4
Current scale = 1.0381250000000013
Pressure = -24417.293100
New scale = 1.0331250000000014
==============================
Iteration 5
Current scale = 1.0331250000000014
Pressure = -13279.743630
New scale = 1.0281250000000015
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
3200, 3200, 1
Adaptive temp step = 100
3200
Wrote /projects/bhin/hqj/sluschi_auto/bc7fddca-073d-496c-a948-a0f738f782ac/HfB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/bc7fddca-073d-496c-a948-a0f738f782ac/HfB2/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 1 | 0 | 1
3600 | 1 | 3 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3393.46 K
Uncertainty = 270.44 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3393.7224049389774 271.69812315119145
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 1 3 4
4000 0 4 4
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0281250000000015
==============================
Iteration 1
Current scale = 1.0281250000000015
Pressure = 10138.445060
New scale = 1.0381250000000015
==============================
Iteration 2
Current scale = 1.0381250000000015
Pressure = -33956.624020
Step reduced to 0.005
New scale = 1.0331250000000016
==============================
Iteration 3
Current scale = 1.0331250000000016
Pressure = -16007.702620
New scale = 1.0281250000000017
==============================
Iteration 4
Current scale = 1.0281250000000017
Pressure = -6173.495098
New scale = 1.0231250000000018
==============================
Iteration 5
Current scale = 1.0231250000000018
Pressure = 10410.669970
Step reduced to 0.0025
New scale = 1.0256250000000018
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0256250000000018
==============================
Iteration 1
Current scale = 1.0256250000000018
Pressure = 17219.678600
New scale = 1.0356250000000018
==============================
Iteration 2
Current scale = 1.0356250000000018
Pressure = -41057.539500
Step reduced to 0.005
New scale = 1.030625000000002
==============================
Iteration 3
Current scale = 1.030625000000002
Pressure = -22689.309010
New scale = 1.025625000000002
==============================
Iteration 4
Current scale = 1.025625000000002
Pressure = 49729.426800
Step reduced to 0.0025
New scale = 1.028125000000002
==============================
Iteration 5
Current scale = 1.028125000000002
Pressure = -3563.614530
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.028125000000002
==============================
Iteration 1
Current scale = 1.028125000000002
Pressure = -4898.384417
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
Wrote /projects/bhin/hqj/sluschi_auto/bc7fddca-073d-496c-a948-a0f738f782ac/HfB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/bc7fddca-073d-496c-a948-a0f738f782ac/HfB2/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 4 | 0 | 4
3600 | 1 | 3 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3518.22 K
Uncertainty = 106.58 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3518.1957964345302 106.11604250829086
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 1 3 4
4000 0 4 4
4400 0 1 1
current fit
1 3518.1957964345302 106.11604250829086
possibilities:
current fit
0 3518.1957964345302 106.11604250829086
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 -8.657144 0.128538 998.111725 10.175632 986.159652 -0.00000012 down 1.680e-10
1500/1 -8.588931 0.193037 1498.952730 10.305903 -3573.988470 0.00000029 up 9.130e-09
2000/1 -8.517395 0.258010 2003.470205 10.416253 -654.138554 -0.00000059 down 7.090e-09
2800/1 -8.364935 0.362297 2813.271225 10.634965 10437.686945 -0.00000320 down 1.820e-08
3200/1 -8.295567 0.416145 3231.407380 10.768466 10189.832550 -0.00000582 down 7.040e-08
3200/2 -8.283804 0.411860 3198.132845 10.837643 -1544.175541 -0.00000632 down 5.300e-08
3200/3 -8.255754 0.417111 3238.903335 10.919573 -6001.155765 -0.00000869 down 1.210e-07
3200/4 -8.258986 0.410053 3184.098085 10.836508 8591.536393 -0.00000237 down 2.510e-08
3600/1 -8.055497 0.473041 3673.206640 11.532622 -38273.879150 -0.00002185 down 1.670e-07
3600/2 -7.789021 0.462336 3590.080685 12.010889 15024.559665 0.00001938 up 2.250e-05
3600/3 -7.713717 0.454973 3532.912565 12.363369 40.192226 0.00002455 up 3.800e-05
3600/4 -7.549427 0.453157 3518.809700 12.512291 33847.914550 0.00004366 up 4.240e-05
4000/1 -7.418062 0.514829 3997.699870 13.268159 16861.806795 0.00002028 up 8.560e-05
4000/2 -7.429511 0.515510 4002.986685 13.076671 25578.727435 0.00003612 up 1.000e-04
4000/3 -7.462019 0.501894 3897.252640 12.758793 43234.557000 0.00005051 up 8.640e-05
4000/4 -7.425638 0.514520 3995.300835 13.099478 28712.456700 0.00003231 up 8.830e-05
4400/1 -7.304969 0.563736 4377.464265 13.786072 6548.474018 0.00001446 up 8.870e-05
500/1 -8.720682 0.063901 496.193778 10.074831 1712.524454 0.00000013 up 1.420e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/bc7fddca-073d-496c-a948-a0f738f782ac/HfB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/bc7fddca-073d-496c-a948-a0f738f782ac/HfB2/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 4 | 0 | 4
3600 | 1 | 3 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3518.91 K
Uncertainty = 106.57 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/bc7fddca-073d-496c-a948-a0f738f782ac/HfB2/Dir_lammps/cost_table.out
Collected 89 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 18
Total log files (incl. subruns) = 89
Total wall time = 71:17:45
Total seconds = 256665
Total GPU hours = 71.30
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3518.91057510656
STD_LMP = 106.57281653680347
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.23131815
PBE_energy_eV_per_atom = -9.17625285
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -7.67466691
PBE_energy_eV_per_atom = -8.59045401
DH_LMP_raw_PBE = 0.55665123 eV/atom
DH_LMP_PBE = 0.46569508 eV/atom
DH_PBE = 0.49484269 eV/atom
Cp_solid_PBE = 1.89491979e-04 eV/atom/K
Cp_liquid_PBE = 4.76456327e-04 eV/atom/K
Cp_avg_PBE = 2.84237969e-04 eV/atom/K
DeltaT_PBE = 320.00 K
DH_raw_PBE = 0.58579884 eV/atom
MT_PBE = 3739.15727318 K
Hf1 B2 1.0 3.1326787700000001 -0.0000000000000000 0.0000000000000000 -1.5663398900000001 2.7129798300000001 -0.0000000000000000 0.0000000000000000 0.0000000000000000 3.4792139899999999 Hf B 1 2 direct 0.0000000000000000 0.0000000000000000 -0.0000000000000000 Hf 0.3333330000000000 0.6666670000000000 0.5000000000000000 B 0.6666670000000000 0.3333330000000000 0.5000000000000000 B
No output files have been received yet.