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:
-1.7179320000000002 8.9266290000000001 6.0738019999999997
-8.5896530000000002 2.9755430000000000 -6.0738029999999998
-6.8717210000000009 -5.9510860000000001 6.0738050000000001
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.933 10.933 10.933 87.878 92.123 87.878
In UNIT-cell, number of atoms: 1 total: 1
Inverse Matrix is:
-1.3859416700951900E-002 -6.9297115450461008E-002 -5.5437682776658344E-002
7.2015674045461081E-002 2.4005201517762038E-002 -4.8010444861908141E-002
5.4880494978160305E-002 -5.4880494978160305E-002 5.4880494978160305E-002
In SUPER-cell, number of atoms: 35 total: 35
POSCAR_STRCT atoms = 35
Too few atoms: 35 < 50. Increasing radius from 11 to 12
Generating solid with radius = 12
*** Generate a supercell from the current unitcell ***
The supercell is:
-2.0000000002795559E-006 11.902172000000000 -1.9999999993913775E-006
10.307583000000001 0.0000000000000000 7.2885629999999999
6.8717220000000001 0.0000000000000000 -9.7180859999999996
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.902 12.624 11.902 90.000 90.000 90.000
In UNIT-cell, number of atoms: 1 total: 1
Inverse Matrix is:
-0.0000000000000000 6.4677307221335245E-002 4.8507970432969706E-002
8.4018278344490382E-002 1.8553093171833174E-008 -3.3762994287218142E-009
0.0000000000000000 4.5733745815133578E-002 -6.8600618722700388E-002
In SUPER-cell, number of atoms: 48 total: 48
POSCAR_STRCT atoms = 48
Too few atoms: 48 < 50. Increasing radius from 12 to 13
Generating solid with radius = 13
*** Generate a supercell from the current unitcell ***
The supercell is:
8.5896539999999995 -8.9266290000000001 2.4295219999999995
3.4358610000000001 0.0000000000000000 -12.147606999999999
8.5896509999999999 8.9266290000000001 2.4295190000000009
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
12.624 12.624 12.624 90.000 90.000 90.000
In UNIT-cell, number of atoms: 1 total: 1
Inverse Matrix is:
5.3897753799327881E-002 2.1559093533305779E-002 5.3897753799327881E-002
-5.6012173944553587E-002 -9.1855194379935315E-009 5.6012197181433618E-002
1.5244581938377865E-002 -7.6222909691889315E-002 1.5244581938377865E-002
In SUPER-cell, number of atoms: 54 total: 54
POSCAR_STRCT atoms = 54
Accepted radius = 13 with 54 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/6213dd78-13e6-4336-ac10-8ad7f7a2415f/Na/Dir_lammps
['Na']
elements: ['Na']
counts: [54]
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 = 8080.695070
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 5972.435490
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 4128.322840
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 9842.826690
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 8014.182270
New scale = 1.04
==============================
Iteration 3
Current scale = 1.04
Pressure = 6359.967000
New scale = 1.05
==============================
Iteration 4
Current scale = 1.05
Pressure = 4883.166910
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 8159.213920
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 6814.569070
New scale = 1.07
==============================
Iteration 3
Current scale = 1.07
Pressure = 5595.484110
New scale = 1.08
==============================
Iteration 4
Current scale = 1.08
Pressure = 4424.377180
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 7282.565230
New scale = 1.09
==============================
Iteration 2
Current scale = 1.09
Pressure = 5983.855190
New scale = 1.1
==============================
Iteration 3
Current scale = 1.1
Pressure = 4645.403461
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/6213dd78-13e6-4336-ac10-8ad7f7a2415f/Na/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6213dd78-13e6-4336-ac10-8ad7f7a2415f/Na/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 0
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 0.00 K
Uncertainty = 2285.34 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 0.0000000000000000 2292.4118100209994
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 250.0 K
250, 250, 1
Adaptive temp step = 100
250
Start running job (temp, id) 250 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 750.135646
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/6213dd78-13e6-4336-ac10-8ad7f7a2415f/Na/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6213dd78-13e6-4336-ac10-8ad7f7a2415f/Na/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 0
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 0 | 1 | 1
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 0.00 K
Uncertainty = 877.94 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 0.0000000000000000 875.58540381108355
250 0 1 1
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 125.0 K
125, 125, 1
Adaptive temp step = 100
125
Start running job (temp, id) 125 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -1090.729750
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/6213dd78-13e6-4336-ac10-8ad7f7a2415f/Na/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6213dd78-13e6-4336-ac10-8ad7f7a2415f/Na/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
125 | 1 | 0 | 1
250 | 0 | 1 | 1
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 125.55 K
Uncertainty = 816.33 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 125.54530785937501 816.20688293300418
125 1 0 1
250 0 1 1
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 125.00000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
125, 125, 4
Adaptive temp step = 100
125
Start running job (temp, id) 125 1100 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -1163.720180
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 125 1200 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -1312.665807
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 125 1300 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -1378.457300
Converged!
Now running full trajectory...
Completed!
==============================
250, 250, 4
Adaptive temp step = 100
250
Start running job (temp, id) 250 1100 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 758.288568
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1200 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 1001.017476
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1300 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 1036.477417
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/6213dd78-13e6-4336-ac10-8ad7f7a2415f/Na/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6213dd78-13e6-4336-ac10-8ad7f7a2415f/Na/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
125 | 4 | 0 | 4
250 | 2 | 2 | 4
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 382.47 K
Uncertainty = 270.11 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 384.61160418050991 272.53498499255022
125 4 0 4
250 2 2 4
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 125.00000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 1 MD duplicate(s) at 375.00000000000000 K
next job: 1 MD duplicate(s) at 375.00000000000000 K
125, 125, 4
Adaptive temp step = 100
125
250, 250, 4
Adaptive temp step = 100
250
375, 375, 1
Adaptive temp step = 100
375
Start running job (temp, id) 375 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 2515.056710
Converged!
Now running full trajectory...
Completed!
==============================
375, 375, 1
Adaptive temp step = 100
375
Wrote /projects/bhin/hqj/sluschi_auto/6213dd78-13e6-4336-ac10-8ad7f7a2415f/Na/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6213dd78-13e6-4336-ac10-8ad7f7a2415f/Na/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
125 | 4 | 0 | 4
250 | 2 | 2 | 4
375 | 0 | 1 | 1
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 313.79 K
Uncertainty = 196.09 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 315.59298162508765 198.95040114266737
125 4 0 4
250 2 2 4
375 0 1 1
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 125.00000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
125, 125, 4
Adaptive temp step = 100
125
250, 250, 4
Adaptive temp step = 100
250
250, 250, 4
Adaptive temp step = 100
250
375, 375, 4
Adaptive temp step = 100
375
Start running job (temp, id) 375 1100 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 2322.387200
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1200 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 2337.660660
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1300 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 2505.607050
Converged!
Now running full trajectory...
Completed!
==============================
250, 250, 4
Adaptive temp step = 100
250
375, 375, 4
Adaptive temp step = 100
375
Wrote /projects/bhin/hqj/sluschi_auto/6213dd78-13e6-4336-ac10-8ad7f7a2415f/Na/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6213dd78-13e6-4336-ac10-8ad7f7a2415f/Na/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
125 | 4 | 0 | 4
250 | 2 | 2 | 4
375 | 1 | 3 | 4
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 383.66 K
Uncertainty = 307.05 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 381.69498420799835 303.16309060828911
125 4 0 4
250 2 2 4
375 1 3 4
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 125.00000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
125, 125, 4
Adaptive temp step = 100
125
250, 250, 4
Adaptive temp step = 100
250
250, 250, 4
Adaptive temp step = 100
250
375, 375, 4
Adaptive temp step = 100
375
375, 375, 4
Adaptive temp step = 100
375
500, 500, 4
Adaptive temp step = 100
500
Start running job (temp, id) 500 1100 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 3761.047450
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1200 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 4120.113480
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1300 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 4411.476730
Converged!
Now running full trajectory...
Completed!
==============================
375, 375, 4
Adaptive temp step = 100
375
500, 500, 4
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/6213dd78-13e6-4336-ac10-8ad7f7a2415f/Na/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6213dd78-13e6-4336-ac10-8ad7f7a2415f/Na/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
125 | 4 | 0 | 4
250 | 2 | 2 | 4
375 | 1 | 3 | 4
500 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 261.62 K
Uncertainty = 49.98 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 261.59470498140166 49.964810845567804
125 4 0 4
250 2 2 4
375 1 3 4
500 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 261.59470498140166 49.964810845567804
possibilities:
current fit
1 261.69779086140863 50.054430685683705
possibilities:
125.00000000000000 8 0 8
1 267.10508591183009 44.709852359259386
250.00000000000000 4 4 8
1 256.97323814700229 42.258364011214503
250.00000000000000 5 3 8
1 280.45204770983656 44.929944365252126
375.00000000000000 2 6 8
1 261.42426586054876 46.432733311029331
375.00000000000000 2 6 8
1 261.61671140435601 46.619045493912751
500.00000000000000 0 8 8
1 254.18299349783800 40.362374988384097
500.00000000000000 1 7 8
1 266.46606332481741 54.502543247750886
1000.0000000000000 0 2 2
1 259.99495951053535 47.009922363791858
1000.0000000000000 0 2 2
1 259.91167971392008 46.925852224792649
1500.0000000000000 0 2 2
1 260.84428022708090 47.310175213350028
1500.0000000000000 0 2 2
1 260.38916303976231 47.318868767494976
2000.0000000000000 0 2 2
1 260.35201022073898 47.296939884077652
187.50000000000000 3 1 4
1 256.65113466541322 47.740227755342637
312.50000000000000 1 3 4
1 253.57426015375043 41.721847661958556
437.50000000000000 0 4 4
1 251.64279656404574 39.539573531163697
750.00000000000000 0 4 4
1 257.32785447326711 42.151820289600430
1250.0000000000000 0 4 4
1 258.83221010050812 43.111991837693829
1750.0000000000000 0 4 4
1 258.89293260435267 43.792685744068130
=== Find next job to run ===
next job: 4 MD duplicate(s) at 125.00000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 2 MD duplicate(s) at 1000.0000000000000 K
125, 125, 4
Adaptive temp step = 100
125
250, 250, 4
Adaptive temp step = 100
250
250, 250, 4
Adaptive temp step = 100
250
375, 375, 4
Adaptive temp step = 100
375
375, 375, 4
Adaptive temp step = 100
375
500, 500, 4
Adaptive temp step = 100
500
1000, 1000, 2
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 5001.418970
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 3741.227390
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/6213dd78-13e6-4336-ac10-8ad7f7a2415f/Na/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6213dd78-13e6-4336-ac10-8ad7f7a2415f/Na/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
125 | 4 | 0 | 4
250 | 2 | 2 | 4
375 | 1 | 3 | 4
500 | 0 | 4 | 4
1000 | 0 | 2 | 2
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 260.12 K
Uncertainty = 47.06 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 259.99471630868902 46.986013762757999
125 4 0 4
250 2 2 4
375 1 3 4
500 0 4 4
1000 0 2 2
1500 0 1 1
2000 0 1 1
current fit
1 259.99471630868902 46.986013762757999
possibilities:
current fit
1 260.41034827055108 46.976872111359135
possibilities:
125.00000000000000 8 0 8
1 265.59197427074531 42.653044871220573
250.00000000000000 4 4 8
1 255.62050139521972 39.414385809651215
250.00000000000000 5 3 8
1 278.19881856638403 40.739678793717978
375.00000000000000 2 6 8
1 261.16733328036838 44.860582745968351
375.00000000000000 2 6 8
1 261.12355206013581 44.912838090890133
500.00000000000000 0 8 8
1 254.02082463666505 39.841242978419963
500.00000000000000 1 7 8
1 265.56425844361530 51.769999705438373
1000.0000000000000 0 4 4
1 258.83295135131272 43.955659103045399
1000.0000000000000 0 4 4
1 258.59277992802117 43.786669159398365
1500.0000000000000 0 2 2
1 259.54620412469433 45.354719631069898
1500.0000000000000 0 2 2
1 259.58088351306435 45.400454961656365
2000.0000000000000 0 2 2
1 259.57521745044841 45.313175419404551
187.50000000000000 3 1 4
1 253.61055814833446 43.129576149471603
312.50000000000000 1 3 4
1 253.13286018733305 40.194657638259571
437.50000000000000 0 4 4
1 251.67777765888121 39.003474347024202
750.00000000000000 0 4 4
1 257.26575239656256 41.559844261716179
1250.0000000000000 0 4 4
1 258.43426563229036 42.641785716724783
1750.0000000000000 0 4 4
1 258.36069187974914 42.950336698608851
=== Find next job to run ===
next job: 4 MD duplicate(s) at 125.00000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 437.50000000000000 K
125, 125, 4
Adaptive temp step = 100
125
250, 250, 4
Adaptive temp step = 100
250
250, 250, 4
Adaptive temp step = 100
250
375, 375, 4
Adaptive temp step = 100
375
375, 375, 4
Adaptive temp step = 100
375
500, 500, 4
Adaptive temp step = 100
500
437, 437, 4
Adaptive temp step = 100
437
Start running job (temp, id) 437 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 2868.829250
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 437 1100 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 3022.559650
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 437 1200 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 3182.204000
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 437 1300 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 3182.166400
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/6213dd78-13e6-4336-ac10-8ad7f7a2415f/Na/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6213dd78-13e6-4336-ac10-8ad7f7a2415f/Na/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 17
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
125 | 4 | 0 | 4
250 | 2 | 2 | 4
375 | 1 | 3 | 4
437 | 0 | 4 | 4
500 | 0 | 4 | 4
1000 | 0 | 2 | 2
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 251.66 K
Uncertainty = 38.88 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 251.84794734755985 38.807570069030483
125 4 0 4
250 2 2 4
375 1 3 4
437 0 4 4
500 0 4 4
1000 0 2 2
1500 0 1 1
2000 0 1 1
current fit
1 251.84794734755985 38.807570069030483
possibilities:
current fit
1 251.91950470789831 38.961682413774966
possibilities:
125.00000000000000 8 0 8
1 256.77104547291981 35.414597264741893
250.00000000000000 4 4 8
1 249.27613761618824 31.890602006683199
250.00000000000000 5 3 8
1 269.09346076945894 30.562231333330843
375.00000000000000 2 6 8
1 255.28964359831662 39.770212554268397
375.00000000000000 2 6 8
1 254.98106838899932 39.790310289064216
437.00000000000000 0 8 8
1 248.96486384886947 35.913213263259166
437.00000000000000 1 7 8
1 255.57870980479404 42.457244264960984
500.00000000000000 0 8 8
1 250.40003558047891 36.426930162186125
500.00000000000000 0 8 8
1 250.44893638313192 36.395238470255990
1000.0000000000000 0 4 4
1 252.02790635479727 38.058757034945160
1000.0000000000000 0 4 4
1 252.12531258205462 38.108064578582649
1500.0000000000000 0 2 2
1 252.10657356245167 38.601065964034063
1500.0000000000000 0 2 2
1 251.82524544345472 38.699997021753525
2000.0000000000000 0 2 2
1 252.01262096643057 38.651252790674036
187.50000000000000 3 1 4
1 242.68212620027586 32.602171896635383
312.50000000000000 1 3 4
1 249.89814071162897 35.865743650008923
406.00000000000000 0 4 4
1 247.50597722777587 35.559609743066460
468.50000000000000 0 4 4
1 249.69681045057345 36.188193323058456
750.00000000000000 0 4 4
1 251.81949793949391 37.129857343754274
1250.0000000000000 0 4 4
1 252.32775786098949 37.555259028810326
1750.0000000000000 0 4 4
1 252.28592208304741 37.815309666776095
=== Find next job to run ===
next job: 4 MD duplicate(s) at 125.00000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 437.00000000000000 K
next job: 8 MD duplicate(s) at 250.00000000000000 K
125, 125, 4
Adaptive temp step = 100
125
250, 250, 4
Adaptive temp step = 100
250
250, 250, 4
Adaptive temp step = 100
250
375, 375, 4
Adaptive temp step = 100
375
375, 375, 4
Adaptive temp step = 100
375
437, 437, 4
Adaptive temp step = 100
437
250, 250, 8
Adaptive temp step = 100
250
Start running job (temp, id) 250 1400 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 905.227304
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1500 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 976.793193
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1600 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 865.978695
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1700 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 941.440025
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/6213dd78-13e6-4336-ac10-8ad7f7a2415f/Na/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6213dd78-13e6-4336-ac10-8ad7f7a2415f/Na/Dir_lammps/summary.out
Collected 28 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 17
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
125 | 4 | 0 | 4
250 | 6 | 2 | 8
375 | 1 | 3 | 4
437 | 0 | 4 | 4
500 | 0 | 4 | 4
1000 | 0 | 2 | 2
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 288.62 K
Uncertainty = 29.21 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 288.71068428018668 29.366971181126917
125 4 0 4
250 6 2 8
375 1 3 4
437 0 4 4
500 0 4 4
1000 0 2 2
1500 0 1 1
2000 0 1 1
current fit
1 288.71068428018668 29.366971181126917
possibilities:
current fit
1 288.67453492105858 29.245992398498295
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 -1.130741 0.127202 993.275043 49.008287 795.386856 0.00000380 up 3.130e-04
1000/2 -1.132860 0.127347 994.402829 48.966899 692.545715 0.00000328 up 3.050e-04
125/1 -1.290474 0.016055 125.364286 38.762672 -909.102198 -0.00000139 down 3.590e-08
125/2 -1.290431 0.015795 123.335847 38.726246 -893.736086 0.00000029 up 6.850e-08
125/3 -1.290566 0.015919 124.303032 38.682956 -801.163170 0.00000019 up 6.750e-08
125/4 -1.290488 0.015824 123.567383 38.751742 -902.109830 0.00000021 up 5.440e-08
1500/1 -1.084955 0.191797 1497.672260 52.352668 2703.212570 0.00000354 up 5.450e-04
2000/1 -1.043371 0.254877 1990.243695 55.672418 4148.014155 0.00000405 up 5.990e-04
250/1 -1.267075 0.032271 251.993205 39.351616 461.386517 -0.00000031 down 6.230e-06
250/2 -1.272708 0.032111 250.743825 39.397117 -53.690195 -0.00000308 down 1.760e-06
250/3 -1.262061 0.031972 249.655838 39.640350 311.981306 -0.00000017 down 6.460e-06
250/4 -1.273186 0.031985 249.756387 39.313195 22.131499 -0.00000237 down 8.550e-07
250/5 -1.267343 0.032011 249.962602 39.541182 126.435020 -0.00000169 down 6.040e-07
250/6 -1.273120 0.032115 250.776385 39.162347 294.517722 -0.00000267 down 3.090e-07
250/7 -1.273920 0.032066 250.393638 38.820031 747.621313 -0.00000058 down 3.390e-07
250/8 -1.273940 0.031829 248.544776 38.858482 733.107874 -0.00000081 down 2.340e-07
375/1 -1.227003 0.048188 376.281092 42.478026 -892.084806 0.00000102 up 6.190e-05
375/2 -1.248481 0.047396 370.098536 41.090512 -457.787000 0.00000037 up 2.170e-06
375/3 -1.226995 0.047621 371.857146 42.585936 -1005.264440 0.00000083 up 2.760e-05
375/4 -1.231030 0.047976 374.628510 42.499164 -1220.986531 -0.00000006 down 1.540e-05
437/1 -1.213731 0.056518 441.329533 43.551532 -1072.461460 0.00000178 up 3.820e-05
437/2 -1.211840 0.056313 439.724771 43.736620 -1169.649706 0.00000227 up 5.590e-05
437/3 -1.211695 0.055088 430.161921 43.588953 -970.494041 0.00000192 up 7.440e-05
437/4 -1.214900 0.055956 436.942731 43.670948 -1407.642145 0.00000150 up 2.880e-05
500/1 -1.200815 0.062806 490.431027 44.674040 -1135.826864 0.00000231 up 1.470e-04
500/2 -1.198431 0.062912 491.259389 44.763491 -1265.554897 0.00000218 up 1.120e-04
500/3 -1.199505 0.064437 503.162069 44.817956 -1312.807051 0.00000171 up 1.240e-04
500/4 -1.199502 0.064318 502.234503 44.700600 -1221.142911 0.00000228 up 1.160e-04
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/6213dd78-13e6-4336-ac10-8ad7f7a2415f/Na/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6213dd78-13e6-4336-ac10-8ad7f7a2415f/Na/Dir_lammps/summary.out
Collected 28 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 17
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
125 | 4 | 0 | 4
250 | 6 | 2 | 8
375 | 1 | 3 | 4
437 | 0 | 4 | 4
500 | 0 | 4 | 4
1000 | 0 | 2 | 2
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 288.62 K
Uncertainty = 29.40 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/6213dd78-13e6-4336-ac10-8ad7f7a2415f/Na/Dir_lammps/cost_table.out
Collected 67 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 28
Total log files (incl. subruns) = 67
Total wall time = 3:33:06
Total seconds = 12786
Total GPU hours = 3.55
====================================
Na1 1.0 3.4358610000000001 0.0000000000000000 -1.2147610000000000 -1.7179310000000001 2.9755430000000000 -1.2147610000000000 0.0000000000000000 0.0000000000000000 3.6442820000000000 Na 1 direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 Na
No output files have been received yet.