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 -10.799750328100000 0.0000000000000000
-13.387499809299999 0.0000000000000000 0.0000000000000000
-6.3245274318999991 0.0000000000000000 -18.275626303199999
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.800 13.387 19.339 70.911 90.000 90.000
In UNIT-cell, number of atoms: 56 16 124 total: 196
Inverse Matrix is:
-0.0000000000000000 -7.4696546348805334E-002 -0.0000000000000000
-9.2594733176200192E-002 0.0000000000000000 -0.0000000000000000
0.0000000000000000 2.5849749202219673E-002 -5.4717687011629441E-002
In SUPER-cell, number of atoms: 56 16 124 total: 196
POSCAR_STRCT atoms = 196
Accepted radius = 11 with 196 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/2226d2ad-e3f7-4fbe-be99-2957a570119a/Y56P16O124/Dir_lammps
['Y', 'P', 'O']
elements: ['Y', 'P', 'O']
counts: [56, 16, 124]
solid atom IDs: 1:196
liquid atom IDs: 197:392
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 = 12478.690820
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -14841.307680
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -1591.228779
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 12421.559390
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -14622.786610
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = -2561.202994
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 30456.481720
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = -1795.221234
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 34346.724680
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = 17617.784400
New scale = 1.0400000000000003
==============================
Iteration 3
Current scale = 1.0400000000000003
Pressure = 1755.093534
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/2226d2ad-e3f7-4fbe-be99-2957a570119a/Y56P16O124/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2226d2ad-e3f7-4fbe-be99-2957a570119a/Y56P16O124/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2044.93 K
Uncertainty = 6620.52 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6642.8538169610465
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2800.0 K
2800, 2800, 1
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1000 ...
Using closest available scale or default: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 29377.932300
New scale = 1.0500000000000003
==============================
Iteration 2
Current scale = 1.0500000000000003
Pressure = 14490.118200
New scale = 1.0600000000000003
==============================
Iteration 3
Current scale = 1.0600000000000003
Pressure = 12134.744800
New scale = 1.0700000000000003
==============================
Iteration 4
Current scale = 1.0700000000000003
Pressure = -776.966529
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/2226d2ad-e3f7-4fbe-be99-2957a570119a/Y56P16O124/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2226d2ad-e3f7-4fbe-be99-2957a570119a/Y56P16O124/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
2000 | 1 | 0 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2050.41 K
Uncertainty = 10796.10 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10811.719802856140
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 24422.210900
New scale = 1.0500000000000003
==============================
Iteration 2
Current scale = 1.0500000000000003
Pressure = 11951.050100
New scale = 1.0600000000000003
==============================
Iteration 3
Current scale = 1.0600000000000003
Pressure = -763.448480
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/2226d2ad-e3f7-4fbe-be99-2957a570119a/Y56P16O124/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2226d2ad-e3f7-4fbe-be99-2957a570119a/Y56P16O124/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 0 | 1 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2049.89 K
Uncertainty = 10851.27 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10868.168768487305
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 7698.459900
New scale = 1.0500000000000003
==============================
Iteration 2
Current scale = 1.0500000000000003
Pressure = -5168.661821
Step reduced to 0.005
New scale = 1.0450000000000004
==============================
Iteration 3
Current scale = 1.0450000000000004
Pressure = -1538.641620
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = -3228.574802
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = -660.630440
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = 549.781850
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = -918.114330
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = -6554.876317
Step reduced to 0.005
New scale = 1.0550000000000004
==============================
Iteration 2
Current scale = 1.0550000000000004
Pressure = 2032.137060
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/2226d2ad-e3f7-4fbe-be99-2957a570119a/Y56P16O124/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2226d2ad-e3f7-4fbe-be99-2957a570119a/Y56P16O124/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
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 3 | 1 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2102.15 K
Uncertainty = 320.51 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2103.3519865829066 321.51477106343606
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 3 1 4
2400 0 4 4
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
next job: 1 MD duplicate(s) at 2200.0000000000000 K
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: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = -15666.594555
Step reduced to 0.005
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = -7624.100990
New scale = 1.0350000000000006
==============================
Iteration 3
Current scale = 1.0350000000000006
Pressure = -2233.518530
Converged!
Now running full trajectory...
Completed!
==============================
2200, 2200, 1
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1000 ...
Using closest available scale or default: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = -4987.692610
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 1
Adaptive temp step = 100
1750
Wrote /projects/bhin/hqj/sluschi_auto/2226d2ad-e3f7-4fbe-be99-2957a570119a/Y56P16O124/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2226d2ad-e3f7-4fbe-be99-2957a570119a/Y56P16O124/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 7
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 | 3 | 1 | 4
2200 | 0 | 1 | 1
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2047.89 K
Uncertainty = 104.46 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2047.6577369583911 104.32893427568520
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 3 1 4
2200 0 1 1
2400 0 4 4
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
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: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = -6847.892316
Step reduced to 0.005
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = 3063.924610
Converged!
Now running full trajectory...
Completed!
==============================
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: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = -5881.373920
Step reduced to 0.005
New scale = 1.0500000000000005
==============================
Iteration 2
Current scale = 1.0500000000000005
Pressure = -1643.577200
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = 3.716740
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = 266.421450
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 1
Adaptive temp step = 100
1875
Wrote /projects/bhin/hqj/sluschi_auto/2226d2ad-e3f7-4fbe-be99-2957a570119a/Y56P16O124/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2226d2ad-e3f7-4fbe-be99-2957a570119a/Y56P16O124/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 10
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 | 3 | 1 | 4
2200 | 0 | 4 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2031.68 K
Uncertainty = 51.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2031.8956849988208 52.311697601797398
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 1 0 1
2000 3 1 4
2200 0 4 4
2400 0 4 4
2800 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
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 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: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = -4249.371986
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = 1653.424850
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = -1240.022220
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
Wrote /projects/bhin/hqj/sluschi_auto/2226d2ad-e3f7-4fbe-be99-2957a570119a/Y56P16O124/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2226d2ad-e3f7-4fbe-be99-2957a570119a/Y56P16O124/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 12
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 | 3 | 1 | 4
2200 | 0 | 4 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1939.64 K
Uncertainty = 121.87 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1939.0328902982428 122.07890918373981
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 2 2 4
2000 3 1 4
2200 0 4 4
2400 0 4 4
2800 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 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = -4584.597560
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = -5826.510810
Step reduced to 0.005
New scale = 1.0300000000000007
==============================
Iteration 2
Current scale = 1.0300000000000007
Pressure = 12990.287400
Step reduced to 0.0025
New scale = 1.0325000000000006
==============================
Iteration 3
Current scale = 1.0325000000000006
Pressure = 886.510460
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = 2660.785424
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
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
Wrote /projects/bhin/hqj/sluschi_auto/2226d2ad-e3f7-4fbe-be99-2957a570119a/Y56P16O124/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2226d2ad-e3f7-4fbe-be99-2957a570119a/Y56P16O124/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 3 | 1 | 4
1875 | 2 | 2 | 4
2000 | 3 | 1 | 4
2200 | 0 | 4 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1920.86 K
Uncertainty = 126.54 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1920.7985125477394 126.12726730736182
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 3 1 4
1875 2 2 4
2000 3 1 4
2200 0 4 4
2400 0 4 4
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1625.0000000000000 K
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: 1 MD duplicate(s) at 1625.0000000000000 K
1625, 1625, 1
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1000 ...
Using closest available scale or default: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = 555.826252
Converged!
Now running full trajectory...
Completed!
==============================
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
1625, 1625, 1
Adaptive temp step = 100
1625
Wrote /projects/bhin/hqj/sluschi_auto/2226d2ad-e3f7-4fbe-be99-2957a570119a/Y56P16O124/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2226d2ad-e3f7-4fbe-be99-2957a570119a/Y56P16O124/Dir_lammps/summary.out
Collected 25 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 1 | 0 | 1
1750 | 3 | 1 | 4
1875 | 2 | 2 | 4
2000 | 3 | 1 | 4
2200 | 0 | 4 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1934.33 K
Uncertainty = 105.16 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1934.9497279283785 105.32665443832221
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 1 0 1
1750 3 1 4
1875 2 2 4
2000 3 1 4
2200 0 4 4
2400 0 4 4
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
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 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
1625, 1625, 4
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1100 ...
Using scale from current temperature folder: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = -6711.230130
Step reduced to 0.005
New scale = 1.0275000000000007
==============================
Iteration 2
Current scale = 1.0275000000000007
Pressure = 3072.407380
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1200 ...
Using scale from current temperature folder: 1.0275000000000007
==============================
Iteration 1
Current scale = 1.0275000000000007
Pressure = 1392.542740
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1300 ...
Using scale from current temperature folder: 1.0275000000000007
==============================
Iteration 1
Current scale = 1.0275000000000007
Pressure = 6252.688310
New scale = 1.0375000000000008
==============================
Iteration 2
Current scale = 1.0375000000000008
Pressure = -14125.390382
Step reduced to 0.005
New scale = 1.0325000000000009
==============================
Iteration 3
Current scale = 1.0325000000000009
Pressure = 1835.012690
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 4
Adaptive temp step = 100
1750
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
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
Wrote /projects/bhin/hqj/sluschi_auto/2226d2ad-e3f7-4fbe-be99-2957a570119a/Y56P16O124/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2226d2ad-e3f7-4fbe-be99-2957a570119a/Y56P16O124/Dir_lammps/summary.out
Collected 28 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 4 | 0 | 4
1750 | 3 | 1 | 4
1875 | 2 | 2 | 4
2000 | 3 | 1 | 4
2200 | 0 | 4 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1951.14 K
Uncertainty = 83.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1951.1138120060236 83.804216063234634
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 4 0 4
1750 3 1 4
1875 2 2 4
2000 3 1 4
2200 0 4 4
2400 0 4 4
2800 0 1 1
current fit
1 1951.1138120060236 83.804216063234634
possibilities:
current fit
1 1950.9659919910962 83.845003566623475
possibilities:
MP accuracy achieved. Stopping code...
summary.out
======================================================================================================================================================
folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg
------ ---------------- ---------------- ----------- ------------------- ------------ ------------ ---------- ------------------ ---
1000/1 -8.546547 0.128665 997.939834 14.217868 -1055.944760 -0.00000049 down 7.650e-08
1500/1 -8.459608 0.193905 1503.954000 14.497970 1880.476513 -0.00000183 down 1.510e-08
1625/1 -8.436976 0.211052 1636.946995 14.474165 10754.269240 -0.00000384 down 1.640e-07
1625/2 -8.427601 0.212442 1647.727345 14.786917 -2685.786122 -0.00000439 down 2.740e-07
1625/3 -8.406689 0.210692 1634.150005 14.867848 1797.663628 -0.00000166 down 1.750e-06
1625/4 -8.416029 0.211122 1637.491315 14.833170 -2042.959635 -0.00000936 down 2.500e-07
1750/1 -8.377352 0.225012 1745.223170 14.945397 1151.308263 -0.00000357 down 3.160e-07
1750/2 -8.377281 0.227327 1763.177050 15.143986 -2873.843163 -0.00000455 down 1.200e-06
1750/3 -8.363581 0.227055 1761.070145 15.195654 -8993.277390 -0.00000497 down 5.010e-07
1750/4 -8.364112 0.225554 1749.425565 15.348788 -4459.060875 -0.00000196 down 4.110e-06
1875/1 -8.343998 0.243412 1887.937115 15.290290 983.282265 -0.00000281 down 3.640e-07
1875/2 -8.340659 0.243499 1888.611215 15.397144 -4840.224031 -0.00000251 down 2.320e-06
1875/3 -8.292205 0.241687 1874.553980 15.995995 -5274.391574 -0.00000368 down 3.120e-06
1875/4 -8.315635 0.239946 1861.052180 15.748811 -7136.168899 -0.00000391 down 5.200e-06
2000/1 -8.298942 0.259273 2010.950755 15.633511 -1318.635545 -0.00000183 down 8.300e-07
2000/2 -8.279099 0.257226 1995.072595 15.795279 -4892.921976 -0.00000199 down 2.370e-07
2000/3 -8.285587 0.259946 2016.174495 15.957021 -3081.364131 -0.00000290 down 1.520e-05
2000/4 -8.291700 0.257077 1993.920635 15.717070 -4735.139677 -0.00000614 down 1.870e-06
2200/1 -8.240291 0.282290 2189.474180 16.193515 -345.265054 -0.00000147 down 5.630e-06
2200/2 -8.224222 0.285900 2217.472420 16.228820 -413.852455 0.00000283 up 1.040e-05
2200/3 -8.246419 0.283547 2199.227320 15.877482 4392.172532 0.00000152 up 7.180e-06
2200/4 -8.212343 0.284698 2208.153840 16.443308 -2000.586773 -0.00000002 down 1.800e-05
2400/1 -8.166970 0.312156 2421.116580 16.871312 5399.302416 0.00000047 up 9.600e-06
2400/2 -8.160986 0.310904 2411.407060 16.771890 8662.021745 0.00000153 up 2.760e-05
2400/3 -8.171861 0.306854 2379.995135 16.678113 4518.139105 0.00000235 up 7.490e-06
2400/4 -8.158827 0.312569 2424.323840 16.809925 1400.063779 0.00000205 up 3.870e-05
2800/1 -8.076776 0.361103 2800.761655 17.529081 3340.744565 -0.00000099 down 6.710e-05
500/1 -8.618659 0.064284 498.595896 13.952694 -1541.645391 0.00000004 up 5.170e-10
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/2226d2ad-e3f7-4fbe-be99-2957a570119a/Y56P16O124/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2226d2ad-e3f7-4fbe-be99-2957a570119a/Y56P16O124/Dir_lammps/summary.out
Collected 28 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 4 | 0 | 4
1750 | 3 | 1 | 4
1875 | 2 | 2 | 4
2000 | 3 | 1 | 4
2200 | 0 | 4 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1951.02 K
Uncertainty = 83.92 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/2226d2ad-e3f7-4fbe-be99-2957a570119a/Y56P16O124/Dir_lammps/cost_table.out
Collected 80 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 28
Total log files (incl. subruns) = 80
Total wall time = 35:24:52
Total seconds = 127492
Total GPU hours = 35.41
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 1951.0209713156432
STD_LMP = 83.92431722864477
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.36943673
PBE_energy_eV_per_atom = -8.40644118
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.32239209
PBE_energy_eV_per_atom = -8.36019868
DH_LMP_raw_PBE = 0.04704464 eV/atom
DH_LMP_PBE = 0.03909772 eV/atom
DH_PBE = 0.03829559 eV/atom
Cp_solid_PBE = 2.07708262e-04 eV/atom/K
Cp_liquid_PBE = 2.69106919e-04 eV/atom/K
Cp_avg_PBE = 2.38407591e-04 eV/atom/K
DeltaT_PBE = 33.33 K
DH_raw_PBE = 0.04624251 eV/atom
MT_PBE = 1910.99344703 K
Y14P4O31
1.0
13.3874998093 0.0000000000 0.0000000000
0.0000000000 10.7997503281 0.0000000000
-7.0629723774 0.0000000000 18.2756263032
Y P O
56 16 124
Direct
0.874599993 0.886269987 0.250420004
0.874599993 0.113730013 0.750419974
0.382010013 0.116240002 0.752640009
0.382010013 0.883759975 0.252640009
0.617600024 0.617720008 0.736370027
0.617600024 0.382279992 0.236370027
0.110569999 0.384009987 0.244760007
0.110569999 0.615990043 0.744760036
0.305469990 0.878279984 0.422650009
0.305469990 0.121720016 0.922649980
0.811900020 0.120260000 0.926559985
0.811900020 0.879740000 0.426559985
0.195460007 0.619029999 0.567170024
0.195460007 0.380970001 0.067170024
0.690609992 0.385829985 0.068089999
0.690609992 0.614170015 0.568090022
0.294369996 0.210050002 0.422870010
0.294369996 0.789950013 0.922870040
0.796500027 0.787999988 0.924319983
0.796500027 0.212000012 0.424319983
0.223780006 0.284520000 0.575550020
0.223780006 0.715479970 0.075550020
0.725369990 0.721210003 0.075350001
0.725369990 0.278789997 0.575349987
0.147750005 0.725250006 0.255970001
0.147750005 0.274749994 0.755970001
0.644779980 0.273779988 0.759989977
0.644779980 0.726220012 0.259989977
0.356720001 0.760179996 0.761730015
0.356720001 0.239820004 0.261730015
0.864160001 0.229699999 0.264690012
0.864160001 0.770300031 0.764690042
0.037850000 0.406470001 0.414090008
0.037850000 0.593529999 0.914090037
0.537419975 0.592570007 0.915019989
0.537419975 0.407429993 0.415019989
0.454439998 0.065130003 0.586440027
0.454439998 0.934870005 0.086440027
0.960579991 0.921379983 0.085579999
0.960579991 0.078620017 0.585579991
0.536319971 0.921019971 0.917509973
0.536319971 0.078980029 0.417509973
0.041970000 0.075309999 0.422439992
0.041970000 0.924690008 0.922439992
0.951110005 0.546190023 0.073040001
0.951110005 0.453809977 0.573040009
0.451059997 0.441089988 0.571049988
0.451059997 0.558910012 0.071049988
0.863200009 0.545229971 0.225920007
0.863200009 0.454770029 0.725920022
0.378829986 0.452250004 0.725860000
0.378829986 0.547749996 0.225860000
0.629760027 0.956420004 0.774789989
0.629760027 0.043579996 0.274789989
0.125009999 0.040899999 0.273059994
0.125009999 0.959100008 0.773059964
0.955160022 0.253760010 0.102470003
0.955160022 0.746240020 0.602469981
0.452210009 0.761969984 0.613269985
0.452210009 0.238030016 0.113269985
0.536849976 0.256830007 0.888790011
0.536849976 0.743170023 0.388790011
0.035939999 0.740079999 0.385659993
0.035939999 0.259920001 0.885659993
0.715830028 0.031800002 0.109909996
0.715830028 0.968199968 0.609910011
0.205249995 0.968990028 0.603150010
0.205249995 0.031009972 0.103150010
0.786319971 0.459540009 0.893840015
0.786319971 0.540459991 0.393840015
0.281679988 0.543850005 0.409420013
0.281679988 0.456149995 0.909420013
0.943310022 0.134430006 0.057969999
0.943310022 0.865570009 0.557969987
0.417100012 0.851279974 0.547980011
0.417100012 0.148720026 0.047980011
0.545289993 0.354570001 0.947250009
0.545289993 0.645429969 0.447250009
0.058290001 0.637319982 0.443639994
0.058290001 0.362680018 0.943639994
0.959010005 0.304509997 0.808019996
0.959010005 0.695490003 0.308019996
0.858470023 0.339650005 0.065789998
0.858470023 0.660349965 0.565789998
0.358420014 0.719160020 0.636089981
0.358420014 0.280839980 0.136089981
0.645049989 0.215090007 0.886460006
0.645049989 0.784909964 0.386460006
0.139510006 0.777480006 0.372249991
0.139510006 0.222519994 0.872249961
0.974380016 0.222810000 0.184239998
0.974380016 0.777189970 0.684239984
0.534200013 0.827229977 0.680329978
0.534200013 0.172770023 0.180329978
0.477589995 0.303880006 0.807619989
0.477589995 0.696120024 0.307619989
0.053980000 0.337330014 0.107560001
0.053980000 0.662670016 0.607559979
0.514519989 0.645919979 0.600799978
0.514519989 0.354080021 0.100799978
0.470690012 0.141000003 0.895510018
0.470690012 0.858999968 0.395510018
0.982309997 0.858399987 0.402200013
0.982309997 0.141600013 0.902199984
0.812129974 0.943960011 0.113399997
0.812129974 0.056039989 0.613399982
0.316599995 0.039340001 0.627059996
0.316599995 0.960659981 0.127059996
0.689840019 0.495990008 0.914309978
0.689840019 0.504009962 0.414309978
0.175940007 0.469220012 0.369830012
0.175940007 0.530779958 0.869830012
0.738960028 0.055760000 0.193039998
0.738960028 0.944239974 0.693040013
0.196510002 0.922439992 0.675689995
0.196510002 0.077560008 0.175689995
0.751309991 0.476729989 0.807489991
0.751309991 0.523270011 0.307489991
0.297820002 0.630810022 0.351449996
0.297820002 0.369189978 0.851449966
0.706099987 0.150900006 0.066809997
0.706099987 0.849099994 0.566810012
0.190469995 0.868669987 0.545979977
0.190469995 0.131330013 0.045979977
0.825760007 0.327259988 0.909219980
0.825760007 0.672739983 0.409219980
0.282400012 0.613550007 0.478689998
0.282400012 0.386449993 0.978690028
0.617619991 0.942939997 0.074440002
0.617619991 0.057060003 0.574440002
0.123089999 0.079680003 0.569199979
0.123089999 0.920319974 0.069199979
0.877719998 0.551630020 0.936330020
0.877719998 0.448369980 0.436330020
0.373760015 0.445100009 0.437649995
0.373760015 0.554899991 0.937649965
0.256229997 0.898100019 0.300540000
0.256229997 0.101899981 0.800539970
0.758539975 0.107780002 0.805920005
0.758539975 0.892220020 0.305920005
0.253490001 0.590110004 0.713769972
0.253490001 0.409889996 0.213769972
0.747150004 0.376150012 0.187549993
0.747150004 0.623849988 0.687550008
0.028700000 0.875100017 0.206249997
0.028700000 0.124899983 0.706250012
0.530910015 0.123439997 0.707840025
0.530910015 0.876559973 0.207840025
0.487729996 0.607299984 0.788240016
0.487729996 0.392700016 0.288240016
0.970420003 0.398429990 0.289160013
0.970420003 0.601570010 0.789160013
0.465550005 0.937749982 0.793340027
0.465550005 0.062250018 0.293340027
0.969820023 0.056079999 0.296929985
0.969820023 0.943920016 0.796929955
0.034720000 0.568520010 0.194930002
0.034720000 0.431479990 0.694930017
0.536210001 0.427190006 0.692969978
0.536210001 0.572809994 0.192969978
0.265529990 0.277720004 0.697160006
0.265529990 0.722280025 0.197160006
0.756049991 0.725080013 0.196129993
0.756049991 0.274919987 0.696129978
0.210830003 0.221599996 0.298830003
0.210830003 0.778400004 0.798830032
0.718119979 0.770340025 0.802420020
0.718119979 0.229659975 0.302420020
0.688889980 0.962650001 0.896740019
0.688889980 0.037349999 0.396740019
0.189659998 0.033550002 0.396019995
0.189659998 0.966449976 0.896019995
0.807820022 0.546660006 0.106190003
0.807820022 0.453339994 0.606190026
0.311830014 0.462440014 0.605090022
0.311830014 0.537559986 0.105090022
0.936070025 0.238279998 0.384990007
0.936070025 0.761720002 0.884989977
0.430449992 0.757600009 0.882149994
0.430449992 0.242399991 0.382149994
0.379469991 0.248380005 0.551159978
0.379469991 0.751619995 0.051159978
0.883729994 0.740629971 0.049229998
0.883729994 0.259370029 0.549229980
0.595239997 0.570640028 0.040989999
0.595239997 0.429359972 0.540989995
0.096689999 0.432880014 0.541410029
0.096689999 0.567119956 0.041410029
0.905669987 0.947390020 0.965839982
0.905669987 0.052609980 0.465839982
0.404190004 0.049509998 0.465079993
0.404190004 0.950489998 0.965080023
0.647750020 0.752160013 0.956749976
0.647750020 0.247839987 0.456749976
0.151810005 0.251080006 0.456569999
0.151810005 0.748919964 0.956570029
Returned Output Files
No output files have been received yet.