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 6.9822998047000002 -8.5390996933000007
0.0000000000000000 6.9822998047000002 8.5390996933000007
17.281700134299999 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.030 11.030 17.282 90.000 90.000 101.455
In UNIT-cell, number of atoms: 8 16 52 total: 76
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 5.7864677215133574E-002
7.1609643525108263E-002 7.1609643525108263E-002 -0.0000000000000000
-5.8554182286021668E-002 5.8554182286021668E-002 0.0000000000000000
In SUPER-cell, number of atoms: 16 32 104 total: 152
POSCAR_STRCT atoms = 152
Accepted radius = 11 with 152 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/8ee174e0-5459-4fc5-b77c-6dee25883a37/Y8P16O52/Dir_lammps
['Y', 'P', 'O']
elements: ['Y', 'P', 'O']
counts: [16, 32, 104]
solid atom IDs: 1:152
liquid atom IDs: 153:304
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 = 19174.261320
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -1148.419000
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 3410.527676
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 26774.073920
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 19474.065100
New scale = 1.03
==============================
Iteration 3
Current scale = 1.03
Pressure = -815.702080
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 17674.316600
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 12085.510800
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = 8839.009760
New scale = 1.06
==============================
Iteration 4
Current scale = 1.06
Pressure = -4231.475190
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/8ee174e0-5459-4fc5-b77c-6dee25883a37/Y8P16O52/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8ee174e0-5459-4fc5-b77c-6dee25883a37/Y8P16O52/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1514.74 K
Uncertainty = 7262.02 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7256.9212361820410
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = -12585.983720
Step reduced to 0.005
New scale = 1.0550000000000002
==============================
Iteration 2
Current scale = 1.0550000000000002
Pressure = -8972.866720
New scale = 1.0500000000000003
==============================
Iteration 3
Current scale = 1.0500000000000003
Pressure = -4611.876390
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/8ee174e0-5459-4fc5-b77c-6dee25883a37/Y8P16O52/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8ee174e0-5459-4fc5-b77c-6dee25883a37/Y8P16O52/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1771.86 K
Uncertainty = 6979.86 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1771.8571099999999 6971.9727837471846
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 K
1875, 1875, 1
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1000 ...
Using closest available scale or default: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = -5623.777980
Step reduced to 0.005
New scale = 1.0550000000000002
==============================
Iteration 2
Current scale = 1.0550000000000002
Pressure = -5792.830400
New scale = 1.0500000000000003
==============================
Iteration 3
Current scale = 1.0500000000000003
Pressure = 4425.614080
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/8ee174e0-5459-4fc5-b77c-6dee25883a37/Y8P16O52/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8ee174e0-5459-4fc5-b77c-6dee25883a37/Y8P16O52/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1919.14 K
Uncertainty = 6697.49 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1919.1443015000000 6696.6221004994695
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0500000000000003
==============================
Iteration 1
Current scale = 1.0500000000000003
Pressure = 1217.404297
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0500000000000003
==============================
Iteration 1
Current scale = 1.0500000000000003
Pressure = -626.859498
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0500000000000003
==============================
Iteration 1
Current scale = 1.0500000000000003
Pressure = 2069.946440
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = -3635.840883
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 665.303760
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = -597.480336
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/8ee174e0-5459-4fc5-b77c-6dee25883a37/Y8P16O52/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8ee174e0-5459-4fc5-b77c-6dee25883a37/Y8P16O52/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 2 | 2 | 4
2000 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1959.27 K
Uncertainty = 6641.07 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1959.2702724999999 6641.6482362185561
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 2 2 4
2000 2 2 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 1 MD duplicate(s) at 2200.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0500000000000003
==============================
Iteration 1
Current scale = 1.0500000000000003
Pressure = -4308.226142
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0500000000000003
==============================
Iteration 1
Current scale = 1.0500000000000003
Pressure = -24.334310
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0500000000000003
==============================
Iteration 1
Current scale = 1.0500000000000003
Pressure = -4660.244660
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 1
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1000 ...
Using closest available scale or default: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = -3727.125589
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/8ee174e0-5459-4fc5-b77c-6dee25883a37/Y8P16O52/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8ee174e0-5459-4fc5-b77c-6dee25883a37/Y8P16O52/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 4 | 0 | 4
1875 | 2 | 2 | 4
2000 | 2 | 2 | 4
2200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1947.03 K
Uncertainty = 7343.81 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1947.0281138000003 7325.3480440515486
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 2 2 4
2000 2 2 4
2200 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1100 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 2618.135850
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 1308.798660
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 1651.692660
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
Wrote /projects/bhin/hqj/sluschi_auto/8ee174e0-5459-4fc5-b77c-6dee25883a37/Y8P16O52/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8ee174e0-5459-4fc5-b77c-6dee25883a37/Y8P16O52/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 4 | 0 | 4
1875 | 2 | 2 | 4
2000 | 2 | 2 | 4
2200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2019.65 K
Uncertainty = 276.51 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2019.4332484816430 273.81197572499320
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 2 2 4
2000 2 2 4
2200 0 4 4
current fit
1 2019.4332484816430 273.81197572499320
possibilities:
current fit
1 2020.0846395972851 276.02458037695436
possibilities:
500.00000000000000 2 0 2
1 2013.5067663010802 259.38538804333245
1000.0000000000000 2 0 2
1 1991.9130033095748 198.43393388053798
1000.0000000000000 2 0 2
1 1991.1198692729049 197.63009074680292
1500.0000000000000 2 0 2
1 1977.6423425231712 150.72479597072419
1500.0000000000000 2 0 2
1 1977.5823875456699 150.69649956724953
1750.0000000000000 8 0 8
1 1969.3835889049742 81.086269627676501
1750.0000000000000 6 2 8
1 1902.4033875000002 7352.6048096174627
1875.0000000000000 4 4 8
1 2048.5382982007013 385.86218502014833
1875.0000000000000 6 2 8
1 2009.2834688487678 119.68420656938528
2000.0000000000000 4 4 8
1 2067.0199437209644 355.78970039148555
2000.0000000000000 2 6 8
1 1900.3108997173149 62.832729995234033
2200.0000000000000 0 8 8
1 1929.0274791288450 62.997024652854847
750.00000000000000 4 0 4
1 1984.8466471945922 179.66849534997590
1250.0000000000000 4 0 4
1 1965.1035538000253 115.84474155921758
1625.0000000000000 4 0 4
1 1961.8587028295606 86.411380502524509
1812.5000000000000 3 1 4
1 2028.9775345434325 275.80838804712289
1937.5000000000000 2 2 4
1 1997.6981417668387 214.23637250763690
2100.0000000000000 1 3 4
1 1952.1484717823469 104.09981938570790
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 2 MD duplicate(s) at 1500.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
1500, 1500, 2
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 5446.106820
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = -4579.373994
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/8ee174e0-5459-4fc5-b77c-6dee25883a37/Y8P16O52/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8ee174e0-5459-4fc5-b77c-6dee25883a37/Y8P16O52/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 2 | 0 | 2
1750 | 4 | 0 | 4
1875 | 2 | 2 | 4
2000 | 2 | 2 | 4
2200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1978.10 K
Uncertainty = 152.21 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1979.0083982359522 153.77971497386844
500 1 0 1
1000 1 0 1
1500 2 0 2
1750 4 0 4
1875 2 2 4
2000 2 2 4
2200 0 4 4
current fit
1 1979.0083982359522 153.77971497386844
possibilities:
current fit
1 1978.0349026067897 152.13318150421935
possibilities:
500.00000000000000 2 0 2
1 1977.2911615666785 150.34258649097407
1000.0000000000000 2 0 2
1 1973.6634343652042 138.67870825114025
1000.0000000000000 2 0 2
1 1973.1017873949329 136.51574359187254
1500.0000000000000 4 0 4
1 1963.4815743429356 103.04938259211200
1500.0000000000000 4 0 4
1 1963.9359523338690 103.42135683198561
1750.0000000000000 8 0 8
1 1967.6541862096224 77.869074900216631
1750.0000000000000 6 2 8
1 1903.3226563475000 6932.8998911486806
1875.0000000000000 4 4 8
1 1965.4768270248017 162.86222668976478
1875.0000000000000 6 2 8
1 2003.1775672704443 103.66283787984818
2000.0000000000000 4 4 8
1 1997.1715346042586 160.38160311665337
2000.0000000000000 2 6 8
1 1903.2868394168370 58.123696845485952
2200.0000000000000 0 8 8
1 1930.1611009348642 60.764731985894741
750.00000000000000 4 0 4
1 1972.3400610141391 136.60376948676597
1250.0000000000000 4 0 4
1 1961.9696561415130 103.59631139405874
1625.0000000000000 4 0 4
1 1960.8672600725163 82.368610936247890
1812.5000000000000 3 1 4
1 1985.5791963638794 161.32235280358850
1937.5000000000000 2 2 4
1 1968.6276206672796 125.48931538051654
2100.0000000000000 1 3 4
1 1953.7789664541899 88.123889106421771
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
1500, 1500, 4
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -4235.136190
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -3953.474175
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/8ee174e0-5459-4fc5-b77c-6dee25883a37/Y8P16O52/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8ee174e0-5459-4fc5-b77c-6dee25883a37/Y8P16O52/Dir_lammps/summary.out
Collected 22 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 4 | 0 | 4
1750 | 4 | 0 | 4
1875 | 2 | 2 | 4
2000 | 2 | 2 | 4
2200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1963.18 K
Uncertainty = 103.02 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1963.1797978480270 103.63401227191220
500 1 0 1
1000 1 0 1
1500 4 0 4
1750 4 0 4
1875 2 2 4
2000 2 2 4
2200 0 4 4
current fit
1 1963.1797978480270 103.63401227191220
possibilities:
current fit
1 1962.9585534484822 102.86389136376327
possibilities:
500.00000000000000 2 0 2
1 1963.4730551674486 103.66079077416785
1000.0000000000000 2 0 2
1 1962.7636956555000 102.27067531466113
1000.0000000000000 2 0 2
1 1962.7223331961611 101.95106282487839
1500.0000000000000 8 0 8
1 1957.8758354772692 82.659218561487648
1500.0000000000000 8 0 8
1 1957.7128293977087 82.334284508649816
1750.0000000000000 8 0 8
1 1966.6146627695314 73.949603269252961
1750.0000000000000 6 2 8
1 1893.5897486157505 501.43405861968847
1875.0000000000000 4 4 8
1 1945.5436637635858 98.373376899382407
1875.0000000000000 6 2 8
1 1996.5936472762289 88.068522799088399
2000.0000000000000 4 4 8
1 1979.2935642915954 99.468758567755344
2000.0000000000000 2 6 8
1 1906.0441596348890 53.241202759491529
2200.0000000000000 0 8 8
1 1932.1147961982235 58.538555697350091
750.00000000000000 4 0 4
1 1962.9001864943355 101.61382153941334
1250.0000000000000 4 0 4
1 1959.1974718433974 90.970012502894136
1625.0000000000000 4 0 4
1 1959.0430894918352 77.402920595995624
1812.5000000000000 3 1 4
1 1965.5682787148062 108.03519093700119
1937.5000000000000 2 2 4
1 1958.1703066791656 88.247980937437006
2100.0000000000000 1 3 4
1 1955.7355519373957 76.297820764024891
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 8 MD duplicate(s) at 2000.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
2000, 2000, 8
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1400 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = -2377.341550
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1500 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 1238.043090
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1600 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = -7347.057820
Step reduced to 0.005
New scale = 1.0550000000000002
==============================
Iteration 2
Current scale = 1.0550000000000002
Pressure = 2294.229780
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1700 ...
Using scale from current temperature folder: 1.0550000000000002
==============================
Iteration 1
Current scale = 1.0550000000000002
Pressure = -2025.046580
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/8ee174e0-5459-4fc5-b77c-6dee25883a37/Y8P16O52/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8ee174e0-5459-4fc5-b77c-6dee25883a37/Y8P16O52/Dir_lammps/summary.out
Collected 26 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 4 | 0 | 4
1750 | 4 | 0 | 4
1875 | 2 | 2 | 4
2000 | 2 | 6 | 8
2200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1905.68 K
Uncertainty = 53.38 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1905.7561749613274 53.786788346481302
500 1 0 1
1000 1 0 1
1500 4 0 4
1750 4 0 4
1875 2 2 4
2000 2 6 8
2200 0 4 4
current fit
1 1905.7561749613274 53.786788346481302
possibilities:
current fit
1 1905.6203391693834 53.547499545917994
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 -7.764744 0.129481 1005.015297 14.515184 1681.448967 -0.00000019 down 3.860e-08
1500/1 -7.592662 0.193646 1503.051720 15.526917 -624.980658 0.00000033 up 1.830e-07
1500/2 -7.548489 0.192965 1497.765970 16.053844 -1305.665876 -0.00000185 down 5.520e-07
1500/3 -7.590555 0.193448 1501.517170 15.692849 2420.830660 -0.00000035 down 7.550e-07
1500/4 -7.555112 0.194280 1507.972255 15.901503 3421.849435 -0.00000332 down 1.950e-07
1750/1 -7.518051 0.224694 1744.047415 16.475892 -689.713414 -0.00000443 down 4.290e-07
1750/2 -7.490082 0.226434 1757.551625 16.915947 472.907627 -0.00000550 down 4.850e-07
1750/3 -7.532897 0.222251 1725.080645 16.511971 -2869.113346 -0.00000424 down 7.420e-07
1750/4 -7.468438 0.227921 1769.091645 16.729253 1934.523145 -0.00000315 down 1.920e-06
1875/1 -7.494265 0.238677 1852.582430 17.081181 1049.878549 -0.00000810 down 2.080e-07
1875/2 -7.484285 0.242423 1881.658030 16.748828 -4380.952205 -0.00000684 down 1.040e-06
1875/3 -7.480276 0.243278 1888.289045 17.025501 -1000.085098 -0.00000536 down 4.760e-06
1875/4 -7.474648 0.240650 1867.894500 16.724724 -294.315330 -0.00000681 down 4.130e-06
2000/1 -7.470930 0.259157 2011.541525 17.135835 700.427906 -0.00000427 down 6.120e-06
2000/2 -7.430134 0.261156 2027.054955 17.382609 1048.058876 -0.00000659 down 3.730e-06
2000/3 -7.449988 0.256835 1993.516300 17.302899 -1471.166392 -0.00000754 down 2.620e-06
2000/4 -7.443674 0.255970 1986.808420 17.194863 -1552.737588 -0.00000066 down 2.330e-06
2000/5 -7.455308 0.261159 2027.083180 17.421361 6299.190164 -0.00000938 down 5.090e-06
2000/6 -7.459690 0.260677 2023.343130 17.265827 -2572.418620 -0.00000242 down 1.690e-05
2000/7 -7.434850 0.259776 2016.346350 17.248013 4031.090187 -0.00000969 down 3.290e-06
2000/8 -7.389577 0.252173 1957.335545 17.330922 747.688413 -0.00000231 down 1.950e-05
2200/1 -7.369914 0.282612 2193.600020 17.541584 2902.146237 -0.00000289 down 1.770e-05
2200/2 -7.389728 0.280090 2174.022675 17.632684 2187.832882 -0.00000302 down 2.300e-05
2200/3 -7.400732 0.280061 2173.796520 17.572110 -144.615159 -0.00000356 down 1.130e-05
2200/4 -7.384322 0.283564 2200.990055 17.477069 5233.622031 -0.00000550 down 1.940e-05
500/1 -7.831227 0.063980 496.600634 14.416520 -583.534968 0.00000014 up 7.190e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/8ee174e0-5459-4fc5-b77c-6dee25883a37/Y8P16O52/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8ee174e0-5459-4fc5-b77c-6dee25883a37/Y8P16O52/Dir_lammps/summary.out
Collected 26 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 4 | 0 | 4
1750 | 4 | 0 | 4
1875 | 2 | 2 | 4
2000 | 2 | 6 | 8
2200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1905.63 K
Uncertainty = 53.73 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/8ee174e0-5459-4fc5-b77c-6dee25883a37/Y8P16O52/Dir_lammps/cost_table.out
Collected 64 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 26
Total log files (incl. subruns) = 64
Total wall time = 23:07:42
Total seconds = 83262
Total GPU hours = 23.13
====================================
Diyttrium tetraphosphate
1.0
17.2817001343 0.0000000000 0.0000000000
0.0000000000 6.9822998047 0.0000000000
0.0000000000 0.0000000000 8.5390996933
Y P O
8 16 52
Direct
0.852800012 0.246999994 0.101999998
0.147199988 0.753000021 0.601999998
0.147199988 0.246999994 0.398000002
0.852800012 0.753000021 0.898000002
0.352800012 0.746999979 0.101999998
0.647199988 0.253000021 0.601999998
0.647199988 0.746999979 0.398000002
0.352800012 0.253000021 0.898000002
0.941200018 0.787999988 0.519299984
0.058799982 0.212000012 0.019299984
0.058799982 0.787999988 0.980700016
0.941200018 0.212000012 0.480700016
0.441200018 0.287999988 0.519299984
0.558799982 0.712000012 0.019299984
0.558799982 0.287999988 0.980700016
0.441200018 0.712000012 0.480700016
0.839299977 0.731999993 0.240500003
0.160700023 0.268000007 0.740499973
0.160700023 0.731999993 0.259499997
0.839299977 0.268000007 0.759500027
0.339299977 0.231999993 0.240500003
0.660700023 0.768000007 0.740499973
0.660700023 0.231999993 0.259499997
0.339299977 0.768000007 0.759500027
0.947000027 0.000000000 0.500000000
0.052999973 0.000000000 0.000000000
0.447000027 0.500000000 0.500000000
0.552999973 0.500000000 0.000000000
0.915000021 0.693000019 0.358999997
0.084999979 0.306999981 0.858999968
0.084999979 0.693000019 0.141000003
0.915000021 0.306999981 0.641000032
0.415000021 0.193000019 0.358999997
0.584999979 0.806999981 0.858999968
0.584999979 0.193000019 0.141000003
0.415000021 0.806999981 0.641000032
0.014800000 0.725000024 0.574000001
0.985199988 0.274999976 0.074000001
0.985199988 0.725000024 0.925999999
0.014800000 0.274999976 0.425999999
0.514800012 0.225000024 0.574000001
0.485199988 0.774999976 0.074000001
0.485199988 0.225000024 0.925999999
0.514800012 0.774999976 0.425999999
0.899600029 0.723999977 0.680999994
0.100399971 0.276000023 0.180999994
0.100399971 0.723999977 0.819000006
0.899600029 0.276000023 0.319000006
0.399600029 0.223999977 0.680999994
0.600399971 0.776000023 0.180999994
0.600399971 0.223999977 0.819000006
0.399600029 0.776000023 0.319000006
0.822600007 0.606000006 0.093000002
0.177399993 0.393999994 0.592999995
0.177399993 0.606000006 0.407000005
0.822600007 0.393999994 0.907000005
0.322600007 0.106000006 0.093000002
0.677399993 0.893999994 0.592999995
0.677399993 0.106000006 0.407000005
0.322600007 0.893999994 0.907000005
0.858500004 0.919000030 0.162000000
0.141499996 0.080999970 0.662000000
0.141499996 0.919000030 0.338000000
0.858500004 0.080999970 0.838000000
0.358500004 0.419000030 0.162000000
0.641499996 0.580999970 0.662000000
0.641499996 0.419000030 0.338000000
0.358500004 0.580999970 0.838000000
0.777100027 0.750000000 0.344000012
0.222899973 0.250000000 0.843999982
0.222899973 0.750000000 0.155999988
0.777100027 0.250000000 0.656000018
0.277100027 0.250000000 0.344000012
0.722899973 0.750000000 0.843999982
0.722899973 0.250000000 0.155999988
0.277100027 0.750000000 0.656000018
No output files have been received yet.