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)
====================================================================================================
*** Generate a supercell from the current unitcell ***
The supercell is:
2.5543809400000002 4.4243179100000001 12.643538830000001
-10.217524060000001 8.8486360299999998 -1.8062207500000000
-10.217524070000000 -8.8486360300000015 3.6124436399999995
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
13.637 13.637 13.991 84.111 95.889 93.017
In UNIT-cell, number of atoms: 1 total: 1
Inverse Matrix is:
6.2140459433040673E-003 -4.9712290094206128E-002 -4.6605267196291413E-002
2.1526068059890408E-002 5.3815125444072562E-002 -4.8433608539705922E-002
7.0303797297934789E-002 -8.7879745160490026E-003 2.6363923298676963E-002
In SUPER-cell, number of atoms: 21 total: 21
====================================================================================================
/projects/bhin/hqj/sluschi_auto/d3e16ee4-0636-45c4-9e85-fa31c86306c6/Cs/Dir_lammps
['Cs']
elements: ['Cs']
counts: [21]
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 = 2059.261790
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 3659.865500
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 3935.933700
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 5272.056450
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 4640.974920
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
Wrote /projects/bhin/hqj/sluschi_auto/d3e16ee4-0636-45c4-9e85-fa31c86306c6/Cs/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d3e16ee4-0636-45c4-9e85-fa31c86306c6/Cs/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 = 2289.44 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 0.0000000000000000 2287.8589849081213
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
Start running job (temp, id) 250 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 284.052036
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d3e16ee4-0636-45c4-9e85-fa31c86306c6/Cs/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d3e16ee4-0636-45c4-9e85-fa31c86306c6/Cs/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 252.43 K
Uncertainty = 2088.65 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 252.43026114099999 2087.0866180938674
250 1 0 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 375.00000000000000 K
375, 375, 1
Adaptive temp step = 100
Start running job (temp, id) 375 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 1241.638342
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d3e16ee4-0636-45c4-9e85-fa31c86306c6/Cs/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d3e16ee4-0636-45c4-9e85-fa31c86306c6/Cs/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
---------------------------------------------
250 | 1 | 0 | 1
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 = 251.55 K
Uncertainty = 1290.19 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 251.55363769000002 1287.3803637238136
250 1 0 1
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 250.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
250, 250, 4
Adaptive temp step = 100
Start running job (temp, id) 250 1100 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 369.019489
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1200 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 420.685591
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1300 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 233.402710
Converged!
Now running full trajectory...
Completed!
==============================
375, 375, 4
Adaptive temp step = 100
Start running job (temp, id) 375 1100 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 1469.511759
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1200 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 1405.552140
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1300 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 1220.902190
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d3e16ee4-0636-45c4-9e85-fa31c86306c6/Cs/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d3e16ee4-0636-45c4-9e85-fa31c86306c6/Cs/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 2 | 2 | 4
375 | 0 | 4 | 4
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 219.77 K
Uncertainty = 79.47 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 219.65021193310301 79.423352269620295
250 2 2 4
375 0 4 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 250.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 1 MD duplicate(s) at 50.000000000000000 K
250, 250, 4
Adaptive temp step = 100
375, 375, 4
Adaptive temp step = 100
50, 50, 1
Adaptive temp step = 100
Start running job (temp, id) 50 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -777.337028
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d3e16ee4-0636-45c4-9e85-fa31c86306c6/Cs/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d3e16ee4-0636-45c4-9e85-fa31c86306c6/Cs/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
50 | 1 | 0 | 1
250 | 2 | 2 | 4
375 | 0 | 4 | 4
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 227.78 K
Uncertainty = 60.26 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 227.59769530449606 60.061360461373283
50 1 0 1
250 2 2 4
375 0 4 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 50.000000000000000 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 50.000000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
50, 50, 4
Adaptive temp step = 100
Start running job (temp, id) 50 1100 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -775.945306
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 50 1200 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -776.417793
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 50 1300 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -767.013437
Converged!
Now running full trajectory...
Completed!
==============================
250, 250, 4
Adaptive temp step = 100
250, 250, 4
Adaptive temp step = 100
375, 375, 4
Adaptive temp step = 100
50, 50, 4
Adaptive temp step = 100
250, 250, 4
Adaptive temp step = 100
Wrote /projects/bhin/hqj/sluschi_auto/d3e16ee4-0636-45c4-9e85-fa31c86306c6/Cs/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d3e16ee4-0636-45c4-9e85-fa31c86306c6/Cs/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
50 | 4 | 0 | 4
250 | 2 | 2 | 4
375 | 0 | 4 | 4
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 234.38 K
Uncertainty = 48.13 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 234.15894616900053 48.106821423200415
50 4 0 4
250 2 2 4
375 0 4 4
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 234.15894616900053 48.106821423200415
possibilities:
current fit
0 234.15894616900053 48.106821423200415
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 50.000000000000000 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 312.50000000000000 K
next job: 8 MD duplicate(s) at 250.00000000000000 K
50, 50, 4
Adaptive temp step = 100
250, 250, 4
Adaptive temp step = 100
250, 250, 4
Adaptive temp step = 100
375, 375, 4
Adaptive temp step = 100
312, 312, 4
Adaptive temp step = 100
Start running job (temp, id) 312 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 813.803391
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 312 1100 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 1116.714839
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 312 1200 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 1071.069237
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 312 1300 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 969.754846
Converged!
Now running full trajectory...
Completed!
==============================
250, 250, 8
Adaptive temp step = 100
Start running job (temp, id) 250 1400 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 326.567954
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1500 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 209.009453
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1600 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 115.407995
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1700 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 139.173263
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d3e16ee4-0636-45c4-9e85-fa31c86306c6/Cs/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d3e16ee4-0636-45c4-9e85-fa31c86306c6/Cs/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 14
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
50 | 4 | 0 | 4
250 | 4 | 4 | 8
312 | 2 | 2 | 4
375 | 0 | 4 | 4
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 278.17 K
Uncertainty = 149.41 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 278.77186465842510 149.67244859897031
50 4 0 4
250 4 4 8
312 2 2 4
375 0 4 4
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 278.77186465842510 149.67244859897031
possibilities:
current fit
1 278.68625006117827 150.09203030490204
possibilities:
50.000000000000000 8 0 8
1 254.10919090432159 62.439628731099468
250.00000000000000 8 8 16
1 281.72042132528736 138.20968990285397
250.00000000000000 12 4 16
1 300.20308855529299 40.384168681439284
312.00000000000000 4 4 8
1 325.23428080153781 218.48243874829203
312.00000000000000 2 6 8
1 231.00952728747089 43.965239826068689
375.00000000000000 0 8 8
1 239.99397256913616 41.762077121083294
375.00000000000000 2 6 8
1 377.58487084068327 295.16281434548301
500.00000000000000 0 2 2
1 245.92048115116108 52.533543163562896
500.00000000000000 0 2 2
1 246.07577453159988 52.468148890895414
1000.0000000000000 0 2 2
1 247.43158972002945 53.819760070175050
1000.0000000000000 0 2 2
1 247.39022567261003 53.622901252090848
1500.0000000000000 0 2 2
1 247.64846239147616 53.939356044719595
1500.0000000000000 0 2 2
1 247.92113314763986 54.234612802673013
2000.0000000000000 0 2 2
1 247.75709867425718 54.212101646653146
150.00000000000000 3 1 4
1 287.55807662847644 174.39878771314903
281.00000000000000 2 2 4
1 301.67797916784872 176.37770419733226
343.50000000000000 1 3 4
1 242.86391597890909 54.165290499323831
437.50000000000000 0 4 4
1 242.91451277594052 41.381328255796184
750.00000000000000 0 4 4
1 246.26798173507683 42.393437710640058
1250.0000000000000 0 4 4
1 247.06572401332411 43.301654061110824
1750.0000000000000 0 4 4
1 247.21947743390649 43.503972340693934
=== Find next job to run ===
next job: 4 MD duplicate(s) at 50.000000000000000 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 312.00000000000000 K
next job: 4 MD duplicate(s) at 312.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 2 MD duplicate(s) at 500.00000000000000 K
50, 50, 4
Adaptive temp step = 100
250, 250, 4
Adaptive temp step = 100
250, 250, 4
Adaptive temp step = 100
312, 312, 4
Adaptive temp step = 100
312, 312, 4
Adaptive temp step = 100
375, 375, 4
Adaptive temp step = 100
500, 500, 2
Adaptive temp step = 100
Start running job (temp, id) 500 1100 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 2244.454110
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d3e16ee4-0636-45c4-9e85-fa31c86306c6/Cs/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d3e16ee4-0636-45c4-9e85-fa31c86306c6/Cs/Dir_lammps/summary.out
Collected 25 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 15
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
50 | 4 | 0 | 4
250 | 4 | 4 | 8
312 | 2 | 2 | 4
375 | 0 | 4 | 4
500 | 0 | 2 | 2
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 245.87 K
Uncertainty = 52.48 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 246.25127191986783 52.441743134118930
50 4 0 4
250 4 4 8
312 2 2 4
375 0 4 4
500 0 2 2
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 246.25127191986783 52.441743134118930
possibilities:
current fit
1 246.22874401756496 52.218154472915899
possibilities:
50.000000000000000 8 0 8
1 248.15733116507195 48.129858050363161
250.00000000000000 8 8 16
1 246.81063137190623 45.148528981433387
250.00000000000000 12 4 16
1 294.68286577321112 30.461235187335603
312.00000000000000 4 4 8
1 257.52094417640706 62.793112259982450
312.00000000000000 2 6 8
1 232.16752687483006 42.338605148613134
375.00000000000000 0 8 8
1 240.83623546161976 40.145865053546416
375.00000000000000 2 6 8
1 333.29498684367701 248.10660959009886
500.00000000000000 0 4 4
1 244.26394377334026 43.669137460502398
500.00000000000000 0 4 4
1 244.10953651777317 43.725453065841734
1000.0000000000000 0 2 2
1 245.03164953232977 47.049314005458875
1000.0000000000000 0 2 2
1 245.24086713073277 47.110943405076938
1500.0000000000000 0 2 2
1 245.47643168153868 47.278117881792383
1500.0000000000000 0 2 2
1 245.51302204210580 47.355309595557458
2000.0000000000000 0 2 2
1 245.37209754072063 47.727441393639985
150.00000000000000 3 1 4
1 263.80159464706963 140.71587003603378
281.00000000000000 2 2 4
1 252.80170658559865 51.245253755582908
343.50000000000000 1 3 4
1 241.85476703445107 48.763843966467341
437.50000000000000 0 4 4
1 243.66453732382149 39.854892978329062
750.00000000000000 0 4 4
1 246.42811989759582 40.437311989177232
1250.0000000000000 0 4 4
1 246.97931334818301 41.135293106752421
1750.0000000000000 0 4 4
1 246.94763293580704 41.683466357779928
=== Find next job to run ===
next job: 4 MD duplicate(s) at 50.000000000000000 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 312.00000000000000 K
next job: 4 MD duplicate(s) at 312.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 2 MD duplicate(s) at 1000.0000000000000 K
50, 50, 4
Adaptive temp step = 100
250, 250, 4
Adaptive temp step = 100
250, 250, 4
Adaptive temp step = 100
312, 312, 4
Adaptive temp step = 100
312, 312, 4
Adaptive temp step = 100
375, 375, 4
Adaptive temp step = 100
1000, 1000, 2
Adaptive temp step = 100
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 3498.949150
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d3e16ee4-0636-45c4-9e85-fa31c86306c6/Cs/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d3e16ee4-0636-45c4-9e85-fa31c86306c6/Cs/Dir_lammps/summary.out
Collected 26 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 16
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
50 | 4 | 0 | 4
250 | 4 | 4 | 8
312 | 2 | 2 | 4
375 | 0 | 4 | 4
500 | 0 | 2 | 2
1000 | 0 | 2 | 2
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 245.14 K
Uncertainty = 47.42 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 245.15014579650409 47.238089726967857
50 4 0 4
250 4 4 8
312 2 2 4
375 0 4 4
500 0 2 2
1000 0 2 2
1500 0 1 1
2000 0 1 1
current fit
1 245.15014579650409 47.238089726967857
possibilities:
current fit
1 245.12130629645259 47.319658515746312
possibilities:
50.000000000000000 8 0 8
1 247.07265857181039 44.044646519669470
250.00000000000000 8 8 16
1 245.55130696733002 39.346514880116395
250.00000000000000 12 4 16
1 292.85889861992706 27.516369358833860
312.00000000000000 4 4 8
1 253.59878544262520 50.406775758433554
312.00000000000000 2 6 8
1 233.90273913663279 40.611705869980973
375.00000000000000 0 8 8
1 242.03403349018396 38.858422044891974
375.00000000000000 2 6 8
1 257.19473124800743 69.942237008625540
500.00000000000000 0 4 4
1 244.83296437972575 41.988808964386379
500.00000000000000 0 4 4
1 244.96274461555370 41.972621273151866
1000.0000000000000 0 4 4
1 246.19295262756242 42.393192240469972
1000.0000000000000 0 4 4
1 246.09660260317321 42.836407373023214
1500.0000000000000 0 2 2
1 245.40459992176130 44.733664892461732
1500.0000000000000 0 2 2
1 245.52979617857312 44.889175246143218
2000.0000000000000 0 2 2
1 245.54293518673367 44.842203942820639
150.00000000000000 3 1 4
1 234.18480568338660 55.349112697211623
281.00000000000000 2 2 4
1 251.34728928127683 44.938671842586828
343.50000000000000 1 3 4
1 242.62304048796480 46.552215590184346
437.50000000000000 0 4 4
1 244.81689026609428 38.512588378156224
750.00000000000000 0 4 4
1 247.18384131739452 39.376300408355711
1250.0000000000000 0 4 4
1 247.61687683727811 40.084182218821191
1750.0000000000000 0 4 4
1 247.77898241248147 39.916093106700714
=== Find next job to run ===
next job: 4 MD duplicate(s) at 50.000000000000000 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 312.00000000000000 K
next job: 4 MD duplicate(s) at 312.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
50, 50, 4
Adaptive temp step = 100
250, 250, 4
Adaptive temp step = 100
250, 250, 4
Adaptive temp step = 100
312, 312, 4
Adaptive temp step = 100
312, 312, 4
Adaptive temp step = 100
375, 375, 4
Adaptive temp step = 100
500, 500, 4
Adaptive temp step = 100
Start running job (temp, id) 500 1200 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 2073.545550
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1300 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 2027.659300
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d3e16ee4-0636-45c4-9e85-fa31c86306c6/Cs/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d3e16ee4-0636-45c4-9e85-fa31c86306c6/Cs/Dir_lammps/summary.out
Collected 28 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 18
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
50 | 4 | 0 | 4
250 | 4 | 4 | 8
312 | 2 | 2 | 4
375 | 0 | 4 | 4
500 | 0 | 4 | 4
1000 | 0 | 2 | 2
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 245.07 K
Uncertainty = 41.97 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 245.00932385448615 41.941903448112704
50 4 0 4
250 4 4 8
312 2 2 4
375 0 4 4
500 0 4 4
1000 0 2 2
1500 0 1 1
2000 0 1 1
current fit
1 245.00932385448615 41.941903448112704
possibilities:
current fit
1 244.75628537277186 42.057345051772323
possibilities:
50.000000000000000 8 0 8
1 246.52217557479571 39.714229233301310
250.00000000000000 8 8 16
1 245.69245642899509 33.637475999363978
250.00000000000000 12 4 16
1 289.05766386172525 22.392663050412512
312.00000000000000 4 4 8
1 252.65219996926373 43.245710110206105
312.00000000000000 2 6 8
1 236.10745773573805 38.214980910885963
375.00000000000000 0 8 8
1 243.85903699752151 36.393359056742995
375.00000000000000 2 6 8
1 249.62769589885835 52.025369894180443
500.00000000000000 0 8 8
1 246.99885660353470 35.959778881561014
500.00000000000000 0 8 8
1 246.97746036740605 36.200481806037253
1000.0000000000000 0 4 4
1 246.82984320202769 38.972690066312964
1000.0000000000000 0 4 4
1 246.49143031559018 39.338769149705129
1500.0000000000000 0 2 2
1 245.88699411038886 40.486354333854834
1500.0000000000000 0 2 2
1 245.88049255664438 40.565265523970325
2000.0000000000000 0 2 2
1 245.95594040444459 40.655338719003737
150.00000000000000 3 1 4
1 226.42424721540198 42.684478948644362
281.00000000000000 2 2 4
1 251.57402218479160 38.895543950110657
343.50000000000000 1 3 4
1 243.67178462253540 42.420160973179485
437.50000000000000 0 4 4
1 246.23965604506515 35.928142171883003
750.00000000000000 0 4 4
1 248.12159982690156 36.542251202806092
1250.0000000000000 0 4 4
1 248.11573180190805 37.051465315487420
1750.0000000000000 0 4 4
1 248.35786799867563 37.217850105855526
=== Find next job to run ===
next job: 4 MD duplicate(s) at 50.000000000000000 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 312.00000000000000 K
next job: 4 MD duplicate(s) at 312.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 16 MD duplicate(s) at 250.00000000000000 K
50, 50, 4
Adaptive temp step = 100
250, 250, 4
Adaptive temp step = 100
250, 250, 4
Adaptive temp step = 100
312, 312, 4
Adaptive temp step = 100
312, 312, 4
Adaptive temp step = 100
375, 375, 4
Adaptive temp step = 100
250, 250, 16
Adaptive temp step = 100
Start running job (temp, id) 250 1800 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 201.591242
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1900 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 278.398385
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 2000 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 322.341182
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 2100 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 374.997453
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 2200 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 150.558749
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 2300 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -20.741455
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 2400 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -124.944206
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 2500 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -116.119715
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d3e16ee4-0636-45c4-9e85-fa31c86306c6/Cs/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d3e16ee4-0636-45c4-9e85-fa31c86306c6/Cs/Dir_lammps/summary.out
Collected 36 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 21
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
50 | 4 | 0 | 4
250 | 9 | 7 | 16
312 | 2 | 2 | 4
375 | 0 | 4 | 4
500 | 0 | 4 | 4
1000 | 0 | 2 | 2
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 259.25 K
Uncertainty = 29.46 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 259.20125057008869 29.458672711510228
50 4 0 4
250 9 7 16
312 2 2 4
375 0 4 4
500 0 4 4
1000 0 2 2
1500 0 1 1
2000 0 1 1
current fit
1 259.20125057008869 29.458672711510228
possibilities:
current fit
1 259.29628882507609 29.587663884672864
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 -0.696503 0.124004 982.731813 155.819956 1195.241358 0.00000165 up 2.220e-04
1000/2 -0.702634 0.121445 962.458914 154.170516 1066.020360 0.00000244 up 2.150e-04
1500/1 -0.671166 0.186097 1474.823400 154.478051 2258.085765 0.00000050 up 4.960e-04
2000/1 -0.646156 0.250513 1985.320615 157.205973 3007.152070 -0.00000231 down 4.240e-04
250/1 -0.818004 0.031891 252.735554 122.627188 -74.223423 -0.00000022 down 8.110e-07
250/10 -0.816988 0.031226 247.468386 122.042379 119.963181 -0.00000005 down 1.890e-06
250/11 -0.817005 0.030956 245.325015 122.105927 80.078598 -0.00000002 down 1.650e-06
250/12 -0.817633 0.031175 247.059393 122.496092 -11.710512 -0.00000039 down 3.140e-06
250/13 -0.817477 0.031180 247.105749 122.636822 -9.259383 0.00000004 up 3.200e-06
250/14 -0.816512 0.031676 251.032699 122.595075 -0.760376 0.00000014 up 6.740e-07
250/15 -0.817441 0.031333 248.317042 122.407525 -13.965559 -0.00000001 down 3.760e-06
250/16 -0.816881 0.031684 251.099581 122.581270 -27.863662 0.00000032 up 1.320e-06
250/2 -0.817054 0.031424 249.032602 122.346983 56.345686 -0.00000016 down 2.290e-06
250/3 -0.817541 0.031628 250.649834 122.196814 73.237365 -0.00000022 down 5.540e-06
250/4 -0.815481 0.031358 248.516581 122.240124 148.405688 0.00000012 up 4.490e-06
250/5 -0.818334 0.031907 252.866006 122.506105 -72.604103 -0.00000035 down 2.130e-06
250/6 -0.817530 0.031884 252.680711 122.912281 -57.864428 -0.00000005 down 2.330e-06
250/7 -0.818088 0.031542 249.969835 122.502821 -37.033514 -0.00000037 down 1.120e-05
250/8 -0.816946 0.031972 253.377094 122.962886 -42.876428 0.00000007 up 4.370e-06
250/9 -0.816811 0.032179 255.015538 122.960025 35.691866 -0.00000013 down 7.050e-07
312/1 -0.792256 0.038350 303.925695 128.427144 154.313678 0.00000313 up 1.030e-07
312/2 -0.800682 0.039114 309.976781 127.025557 -57.262339 0.00000130 up 2.700e-06
312/3 -0.791606 0.038492 305.047503 128.694361 69.196179 0.00000309 up 1.390e-05
312/4 -0.798684 0.039939 316.520020 129.444585 -168.767534 0.00000078 up 7.320e-06
375/1 -0.769520 0.047009 372.544258 137.870458 -130.668122 0.00000301 up 4.590e-05
375/2 -0.767223 0.046227 366.346496 140.322848 -60.903288 0.00000291 up 4.550e-05
375/3 -0.785554 0.047084 373.143367 134.982294 -455.633363 0.00000058 up 1.330e-05
375/4 -0.766499 0.047615 377.346643 140.899786 -152.695533 0.00000223 up 6.570e-05
50/1 -0.846972 0.006265 49.651839 115.977014 225.331972 -0.00000008 down 1.400e-06
50/2 -0.847046 0.006253 49.558965 115.961949 225.123933 -0.00000009 down 4.100e-07
50/3 -0.847010 0.006242 49.471780 115.942546 227.172986 -0.00000008 down 9.260e-07
50/4 -0.846954 0.006206 49.180953 115.922449 234.570960 -0.00000006 down 1.750e-07
500/1 -0.738520 0.061772 489.546461 147.705171 480.170146 0.00000532 up 9.780e-05
500/2 -0.747389 0.062738 497.198185 148.426794 -34.383857 0.00000276 up 6.460e-05
500/3 -0.745450 0.062131 492.390839 148.911920 -2.391986 0.00000153 up 8.870e-05
500/4 -0.745310 0.062331 493.971375 147.240802 379.213135 0.00000353 up 8.460e-05
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/d3e16ee4-0636-45c4-9e85-fa31c86306c6/Cs/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d3e16ee4-0636-45c4-9e85-fa31c86306c6/Cs/Dir_lammps/summary.out
Collected 36 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 21
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
50 | 4 | 0 | 4
250 | 9 | 7 | 16
312 | 2 | 2 | 4
375 | 0 | 4 | 4
500 | 0 | 4 | 4
1000 | 0 | 2 | 2
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 259.42 K
Uncertainty = 29.54 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/d3e16ee4-0636-45c4-9e85-fa31c86306c6/Cs/Dir_lammps/cost_table.out
Collected 73 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 36
Total log files (incl. subruns) = 73
Total wall time = 0:44:42
Total seconds = 2682
Total GPU hours = 0.74
====================================
Cs1 1.0 5.1087620400000002 0.0000000100000000 -1.8062207500000000 -2.5543810100000002 4.4243180200000003 -1.8062207500000000 -0.0000000300000000 -0.0000000400000000 5.4186601100000003 Cs 1 direct -0.0000000000000000 -0.0000000000000000 -0.0000000000000000 Cs
No output files have been received yet.