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:
5.3325304300000003 7.5413357399999992 6.1574739999999997
2.6662681999999998 -7.5413357399999992 7.6968455000000002
9.7763100999999999 -2.5137785799999999 -4.6181085000000008
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.101 11.101 11.101 85.588 87.796 87.796
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
3.9778710118860909E-002 1.4206690886839507E-002 7.6716057696064197E-002
6.4292140005095921E-002 -6.2282981906894963E-002 -1.8082145218313504E-002
4.9213395720958224E-002 6.3977414437245694E-002 -4.4292056148862405E-002
In SUPER-cell, number of atoms: 66 66 total: 132
POSCAR_STRCT atoms = 132
Accepted radius = 11 with 132 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/7de834fc-ab7c-449c-852b-96fbd5b0e8a0/SiC/Dir_lammps
['Si', 'C']
elements: ['Si', 'C']
counts: [66, 66]
solid atom IDs: 1:132
liquid atom IDs: 133:264
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 = 5107.739320
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -49379.651900
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -22640.371500
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 5107.743870
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = -8887.252460
Step reduced to 0.00125
New scale = 1.0012500000000002
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0012500000000002
==============================
Iteration 1
Current scale = 1.0012500000000002
Pressure = 15837.928830
New scale = 1.0112500000000002
==============================
Iteration 2
Current scale = 1.0112500000000002
Pressure = -40372.672900
Step reduced to 0.005
New scale = 1.0062500000000003
==============================
Iteration 3
Current scale = 1.0062500000000003
Pressure = -12492.379500
New scale = 1.0012500000000004
==============================
Iteration 4
Current scale = 1.0012500000000004
Pressure = 15836.074170
Step reduced to 0.0025
New scale = 1.0037500000000004
==============================
Iteration 5
Current scale = 1.0037500000000004
Pressure = 1528.174335
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0037500000000004
==============================
Iteration 1
Current scale = 1.0037500000000004
Pressure = 72013.115900
New scale = 1.0137500000000004
==============================
Iteration 2
Current scale = 1.0137500000000004
Pressure = 20212.794500
New scale = 1.0237500000000004
==============================
Iteration 3
Current scale = 1.0237500000000004
Pressure = -15876.702800
Step reduced to 0.005
New scale = 1.0187500000000005
==============================
Iteration 4
Current scale = 1.0187500000000005
Pressure = -22119.152190
New scale = 1.0137500000000006
==============================
Iteration 5
Current scale = 1.0137500000000006
Pressure = 7935.260060
Step reduced to 0.0025
New scale = 1.0162500000000005
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0162500000000005
==============================
Iteration 1
Current scale = 1.0162500000000005
Pressure = 64508.194900
New scale = 1.0262500000000006
==============================
Iteration 2
Current scale = 1.0262500000000006
Pressure = 23578.340100
New scale = 1.0362500000000006
==============================
Iteration 3
Current scale = 1.0362500000000006
Pressure = 5343.325740
New scale = 1.0462500000000006
==============================
Iteration 4
Current scale = 1.0462500000000006
Pressure = -20540.392030
Step reduced to 0.005
New scale = 1.0412500000000007
==============================
Iteration 5
Current scale = 1.0412500000000007
Pressure = -6451.472263
New scale = 1.0362500000000008
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/7de834fc-ab7c-449c-852b-96fbd5b0e8a0/SiC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7de834fc-ab7c-449c-852b-96fbd5b0e8a0/SiC/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 = 6616.34 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6605.7258208559133
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: 1.0362500000000008
==============================
Iteration 1
Current scale = 1.0362500000000008
Pressure = 21924.359700
New scale = 1.0462500000000008
==============================
Iteration 2
Current scale = 1.0462500000000008
Pressure = 6009.121000
New scale = 1.0562500000000008
==============================
Iteration 3
Current scale = 1.0562500000000008
Pressure = -18514.096370
Step reduced to 0.005
New scale = 1.051250000000001
==============================
Iteration 4
Current scale = 1.051250000000001
Pressure = -11033.745189
New scale = 1.046250000000001
==============================
Iteration 5
Current scale = 1.046250000000001
Pressure = -1722.811470
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7de834fc-ab7c-449c-852b-96fbd5b0e8a0/SiC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7de834fc-ab7c-449c-852b-96fbd5b0e8a0/SiC/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 = 10798.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10796.331491835213
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: 1.0362500000000008
==============================
Iteration 1
Current scale = 1.0362500000000008
Pressure = 12596.852417
New scale = 1.0462500000000008
==============================
Iteration 2
Current scale = 1.0462500000000008
Pressure = -20099.443270
Step reduced to 0.005
New scale = 1.041250000000001
==============================
Iteration 3
Current scale = 1.041250000000001
Pressure = -2026.669370
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7de834fc-ab7c-449c-852b-96fbd5b0e8a0/SiC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7de834fc-ab7c-449c-852b-96fbd5b0e8a0/SiC/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 = 10881.94 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10864.030975233134
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: 1.0362500000000008
==============================
Iteration 1
Current scale = 1.0362500000000008
Pressure = -1954.334708
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0362500000000008
==============================
Iteration 1
Current scale = 1.0362500000000008
Pressure = 2762.339532
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0362500000000008
==============================
Iteration 1
Current scale = 1.0362500000000008
Pressure = 4331.794210
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: 1.041250000000001
==============================
Iteration 1
Current scale = 1.041250000000001
Pressure = 401.984930
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.041250000000001
==============================
Iteration 1
Current scale = 1.041250000000001
Pressure = -3136.039970
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.041250000000001
==============================
Iteration 1
Current scale = 1.041250000000001
Pressure = 9675.841990
New scale = 1.051250000000001
==============================
Iteration 2
Current scale = 1.051250000000001
Pressure = -14375.044338
Step reduced to 0.005
New scale = 1.046250000000001
==============================
Iteration 3
Current scale = 1.046250000000001
Pressure = -17043.290220
New scale = 1.0412500000000011
==============================
Iteration 4
Current scale = 1.0412500000000011
Pressure = 729.342198
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7de834fc-ab7c-449c-852b-96fbd5b0e8a0/SiC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7de834fc-ab7c-449c-852b-96fbd5b0e8a0/SiC/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 = 2104.38 K
Uncertainty = 322.10 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2103.5810575477103 321.08031013346067
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: 1.0362500000000008
==============================
Iteration 1
Current scale = 1.0362500000000008
Pressure = -8002.116980
Step reduced to 0.005
New scale = 1.0312500000000009
==============================
Iteration 2
Current scale = 1.0312500000000009
Pressure = 1869.914110
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: 1.0362500000000008
==============================
Iteration 1
Current scale = 1.0362500000000008
Pressure = 5093.548873
New scale = 1.0462500000000008
==============================
Iteration 2
Current scale = 1.0462500000000008
Pressure = -9511.448619
Step reduced to 0.005
New scale = 1.041250000000001
==============================
Iteration 3
Current scale = 1.041250000000001
Pressure = -4685.005700
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 1
Adaptive temp step = 100
1750
Wrote /data/qhong7/qhong7/sluschi_auto/7de834fc-ab7c-449c-852b-96fbd5b0e8a0/SiC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7de834fc-ab7c-449c-852b-96fbd5b0e8a0/SiC/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 = 2047.80 K
Uncertainty = 104.19 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2047.5054767437562 104.28271022538361
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: 1.0362500000000008
==============================
Iteration 1
Current scale = 1.0362500000000008
Pressure = -272.885306
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: 1.041250000000001
==============================
Iteration 1
Current scale = 1.041250000000001
Pressure = -4078.155660
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.041250000000001
==============================
Iteration 1
Current scale = 1.041250000000001
Pressure = -3709.466580
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.041250000000001
==============================
Iteration 1
Current scale = 1.041250000000001
Pressure = -5149.466330
Step reduced to 0.005
New scale = 1.036250000000001
==============================
Iteration 2
Current scale = 1.036250000000001
Pressure = 7838.406890
Step reduced to 0.0025
New scale = 1.038750000000001
==============================
Iteration 3
Current scale = 1.038750000000001
Pressure = 5349.013130
New scale = 1.041250000000001
==============================
Iteration 4
Current scale = 1.041250000000001
Pressure = -5702.998870
Step reduced to 0.00125
New scale = 1.040000000000001
==============================
Iteration 5
Current scale = 1.040000000000001
Pressure = -5449.570870
New scale = 1.038750000000001
Now running full trajectory...
/data/qhong7/qhong7/sluschi_auto/7de834fc-ab7c-449c-852b-96fbd5b0e8a0/SiC/Dir_lammps
['Si', 'C']
elements: ['Si', 'C']
counts: [66, 66]
solid atom IDs: 1:132
liquid atom IDs: 133:264
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/7de834fc-ab7c-449c-852b-96fbd5b0e8a0/SiC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7de834fc-ab7c-449c-852b-96fbd5b0e8a0/SiC/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 8
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 | 1 | 2 | 3
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2107.21 K
Uncertainty = 119.55 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2106.5247325715645 120.09840866199190
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 1 2 3
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 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 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: 1.0362500000000008
==============================
Iteration 1
Current scale = 1.0362500000000008
Pressure = -2140.597760
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0362500000000008
==============================
Iteration 1
Current scale = 1.0362500000000008
Pressure = -6388.008093
Step reduced to 0.005
New scale = 1.0312500000000009
==============================
Iteration 2
Current scale = 1.0312500000000009
Pressure = 12998.098130
Step reduced to 0.0025
New scale = 1.0337500000000008
==============================
Iteration 3
Current scale = 1.0337500000000008
Pressure = -399.219540
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0337500000000008
==============================
Iteration 1
Current scale = 1.0337500000000008
Pressure = -207.519640
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
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.038750000000001
==============================
Iteration 1
Current scale = 1.038750000000001
Pressure = 38.627120
Converged!
Now running full trajectory...
Completed!
==============================
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
Wrote /data/qhong7/qhong7/sluschi_auto/7de834fc-ab7c-449c-852b-96fbd5b0e8a0/SiC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7de834fc-ab7c-449c-852b-96fbd5b0e8a0/SiC/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 11
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 | 3 | 1 | 4
2000 | 3 | 1 | 4
2200 | 1 | 3 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2064.32 K
Uncertainty = 128.33 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2064.9438292855175 128.72363459650180
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 3 1 4
2000 3 1 4
2200 1 3 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 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 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: 1.0312500000000009
==============================
Iteration 1
Current scale = 1.0312500000000009
Pressure = 2666.580270
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0312500000000009
==============================
Iteration 1
Current scale = 1.0312500000000009
Pressure = -441.782645
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0312500000000009
==============================
Iteration 1
Current scale = 1.0312500000000009
Pressure = -2408.498543
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
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
Wrote /data/qhong7/qhong7/sluschi_auto/7de834fc-ab7c-449c-852b-96fbd5b0e8a0/SiC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7de834fc-ab7c-449c-852b-96fbd5b0e8a0/SiC/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 10
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 | 3 | 1 | 4
2000 | 3 | 1 | 4
2200 | 1 | 3 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2074.19 K
Uncertainty = 91.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2073.8869587545146 92.295604307615164
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 3 1 4
2000 3 1 4
2200 1 3 4
2400 0 4 4
2800 0 1 1
current fit
1 2073.8869587545146 92.295604307615164
possibilities:
current fit
1 2073.9347073006134 91.754603485392465
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 -7.403479 0.130215 1011.221166 10.670638 -255.266681 -0.00000072 down 6.400e-09 P1 (1)
1500/1 -7.125947 0.192795 1497.199285 11.012716 35.979388 -0.00000121 down 1.040e-07 P1 (1)
1750/1 -6.962538 0.225517 1751.305660 11.302437 5710.097055 -0.00000190 down 1.780e-07 P1 (1)
1750/2 -6.908377 0.227249 1764.763345 11.384724 4158.011378 -0.00000362 down 1.060e-06 P1 (1)
1750/3 -6.884146 0.224849 1746.125255 11.464580 6695.687545 -0.00000208 down 1.120e-06 P1 (1)
1750/4 -6.955343 0.227112 1763.691825 11.530182 -8772.730273 -0.00000863 down 5.560e-07 P1 (1)
1875/1 -6.923870 0.243013 1887.182645 11.405206 8820.090867 -0.00000721 down 1.210e-06 P1 (1)
1875/2 -6.886342 0.241335 1874.149215 11.586092 -312.890107 -0.00000445 down 9.510e-07 P1 (1)
1875/3 -6.864223 0.242354 1882.061845 11.673492 -4583.914108 -0.00000355 down 4.760e-06 P1 (1)
1875/4 -6.939627 0.244317 1897.303520 11.477253 -1022.656308 -0.00001369 down 1.030e-07 P1 (1)
2000/1 -6.851937 0.260080 2019.714195 11.756291 -10617.593314 -0.00001049 down 9.560e-07 P1 (1)
2000/2 -6.882376 0.261633 2031.778625 11.461220 4870.440886 -0.00000502 down 3.790e-07 P1 (1)
2000/3 -6.885734 0.258346 2006.247395 11.526156 5604.939533 -0.00000592 down 2.200e-06 P1 (1)
2000/4 -6.855466 0.257941 2003.105950 11.684924 -7997.778033 -0.00000575 down 4.240e-06 P1 (1)
2200/1 -6.831917 0.279068 2167.172230 11.515968 3583.905983 -0.00000418 down 5.670e-06 P1 (1)
2200/2 -6.788521 0.283069 2198.243390 11.765433 2682.801577 -0.00000356 down 8.870e-06 P1 (1)
2200/3 -6.854482 0.282892 2196.868350 11.558437 3560.257770 -0.00001080 down 1.410e-06 P1 (1)
2200/4 -6.792882 0.284103 2206.274700 11.863966 4628.279888 -0.00000650 down 3.140e-06 P1 (1)
2400/1 -6.749163 0.305137 2369.618195 11.824120 3351.568076 -0.00000177 down 1.010e-05 P1 (1)
2400/2 -6.766885 0.308594 2396.463230 11.885467 -14307.025270 -0.00000763 down 7.380e-06 P1 (1)
2400/3 -6.821994 0.311704 2420.612270 11.676298 -6917.080760 -0.00001501 down 1.010e-05 P1 (1)
2400/4 -6.769232 0.311548 2419.406160 11.964775 -5053.965594 -0.00001455 down 6.700e-06 P1 (1)
2800/1 -6.632331 0.357734 2778.071005 12.063784 222.276547 -0.00000239 down 3.000e-05 P1 (1)
500/1 -7.468694 0.063803 495.476239 10.569729 1612.051197 0.00000016 up 8.250e-11 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/7de834fc-ab7c-449c-852b-96fbd5b0e8a0/SiC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7de834fc-ab7c-449c-852b-96fbd5b0e8a0/SiC/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 10
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 | 3 | 1 | 4
2000 | 3 | 1 | 4
2200 | 1 | 3 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2074.28 K
Uncertainty = 92.09 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/7de834fc-ab7c-449c-852b-96fbd5b0e8a0/SiC/Dir_lammps/cost_table.out
Collected 78 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 24
Total log files (incl. subruns) = 78
Total wall time = 55:20:57
Total seconds = 199257
Total GPU hours = 55.35
====================================
=== PBE correction ===
N rows with PBE energy = 16
MT_LMP = 2074.280796794269
STD_LMP = 92.0878224455339
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -6.90630406
PBE_energy_eV_per_atom = -6.89635198
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -6.82751712
PBE_energy_eV_per_atom = -6.81704071
DH_LMP_raw_PBE = 0.07878694 eV/atom
DH_LMP_PBE = 0.00971363 eV/atom
DH_PBE = 0.01023796 eV/atom
Cp_solid_PBE = 4.12681366e-04 eV/atom/K
Cp_liquid_PBE = 2.71828937e-04 eV/atom/K
Cp_avg_PBE = 3.42255152e-04 eV/atom/K
DeltaT_PBE = 201.82 K
DH_raw_PBE = 0.07931127 eV/atom
MT_PBE = 2186.24799347 K
Si1 C1 1.0 2.6662662099999999 0.0000000000000000 1.5393684999999999 0.8887547400000000 2.5137785799999999 1.5393684999999999 0.0000000000000000 0.0000000000000000 3.0787380000000000 Si C 1 1 direct 0.2500000000000000 0.2500000000000000 0.2500000000000000 Si 0.0000000000000000 -0.0000000000000000 -0.0000000000000000 C
No output files have been received yet.