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)
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Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
-4.0000000121549414E-008 8.8486359700000019 5.4186579699999999
-7.6631430700000003 -4.4243180400000002 5.4186622500000006
7.6631430200000006 -4.4243180500000001 5.4186601100000003
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.376 10.376 10.376 95.216 95.216 95.216
In UNIT-cell, number of atoms: 1 total: 1
Inverse Matrix is:
8.6385750900814798E-009 -6.5247370619377951E-002 6.5247387749053448E-002
7.5341193553121161E-002 -3.7670574534339814E-002 -3.7670574386865191E-002
6.1515823022710539E-002 6.1515821827231976E-002 6.1515822549706285E-002
In SUPER-cell, number of atoms: 9 total: 9
POSCAR_STRCT atoms = 9
Too few atoms: 9 < 50. Increasing radius from 11 to 12
Generating solid with radius = 12
*** Generate a supercell from the current unitcell ***
The supercell is:
10.217524020000001 -6.0000000000000008E-008 7.2248787200000004
-5.1087620800000000 8.8486359600000011 7.2248787200000004
-5.1087620600000001 -8.8486360600000005 7.2248830000000002
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
12.514 12.514 12.514 90.000 90.000 90.000
In UNIT-cell, number of atoms: 1 total: 1
Inverse Matrix is:
6.5247385626278354E-002 -3.2623683113176538E-002 -3.2623683186913874E-002
1.1231716343444421E-008 5.6505895127972237E-002 -5.6505872885751464E-002
4.6136867211149360E-002 4.6136867086414339E-002 4.6136866252172920E-002
In SUPER-cell, number of atoms: 16 total: 16
POSCAR_STRCT atoms = 16
Too few atoms: 16 < 50. Increasing radius from 12 to 13
Generating solid with radius = 13
*** Generate a supercell from the current unitcell ***
The supercell is:
10.217524020000001 -6.0000000000000008E-008 7.2248787200000004
-5.1087620800000000 8.8486359600000011 7.2248787200000004
-5.1087620600000001 -8.8486360600000005 7.2248830000000002
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
12.514 12.514 12.514 90.000 90.000 90.000
In UNIT-cell, number of atoms: 1 total: 1
Inverse Matrix is:
6.5247385626278354E-002 -3.2623683113176538E-002 -3.2623683186913874E-002
1.1231716343444421E-008 5.6505895127972237E-002 -5.6505872885751464E-002
4.6136867211149360E-002 4.6136867086414339E-002 4.6136866252172920E-002
In SUPER-cell, number of atoms: 16 total: 16
POSCAR_STRCT atoms = 16
Too few atoms: 16 < 50. Increasing radius from 13 to 14
Generating solid with radius = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
2.5543809400000002 4.4243179100000001 12.643538830000001
-10.217524060000001 8.8486360299999998 -1.8062207500000000
-10.217524070000000 -8.8486360300000015 3.6124436399999995
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
13.637 13.637 13.991 84.111 95.889 93.017
In UNIT-cell, number of atoms: 1 total: 1
Inverse Matrix is:
6.2140459433040673E-003 -4.9712290094206128E-002 -4.6605267196291413E-002
2.1526068059890408E-002 5.3815125444072562E-002 -4.8433608539705922E-002
7.0303797297934789E-002 -8.7879745160490026E-003 2.6363923298676963E-002
In SUPER-cell, number of atoms: 21 total: 21
POSCAR_STRCT atoms = 21
Too few atoms: 21 < 50. Increasing radius from 14 to 15
Generating solid with radius = 15
*** Generate a supercell from the current unitcell ***
The supercell is:
-2.5543810800000002 13.272953950000002 9.0310973299999997
-12.771905030000001 4.4243180800000008 -9.0310994700000009
-10.217524100000000 -8.8486360700000013 9.0311037499999998
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
16.256 16.256 16.256 87.878 92.123 87.878
In UNIT-cell, number of atoms: 1 total: 1
Inverse Matrix is:
-9.3210489839218400E-003 -4.6605275988984569E-002 -3.7284211544112378E-002
4.8433623778873773E-002 1.6144529308622080E-002 -3.2289067691102000E-002
3.6909493785856499E-002 -3.6909493618778960E-002 3.6909493035153833E-002
In SUPER-cell, number of atoms: 35 total: 35
POSCAR_STRCT atoms = 35
Too few atoms: 35 < 50. Increasing radius from 15 to 16
Generating solid with radius = 16
*** Generate a supercell from the current unitcell ***
The supercell is:
-2.5543810800000002 13.272953950000002 9.0310973299999997
-12.771905030000001 4.4243180800000008 -9.0310994700000009
-10.217524100000000 -8.8486360700000013 9.0311037499999998
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
16.256 16.256 16.256 87.878 92.123 87.878
In UNIT-cell, number of atoms: 1 total: 1
Inverse Matrix is:
-9.3210489839218400E-003 -4.6605275988984569E-002 -3.7284211544112378E-002
4.8433623778873773E-002 1.6144529308622080E-002 -3.2289067691102000E-002
3.6909493785856499E-002 -3.6909493618778960E-002 3.6909493035153833E-002
In SUPER-cell, number of atoms: 35 total: 35
POSCAR_STRCT atoms = 35
Too few atoms: 35 < 50. Increasing radius from 16 to 17
Generating solid with radius = 17
*** Generate a supercell from the current unitcell ***
The supercell is:
-2.0000000243098833E-008 17.697272020000003 -4.2800000006337768E-006
15.326286030000000 -9.0000000000000012E-008 10.837318079999999
10.217524140000000 9.9999999999999995E-008 -14.449761720000001
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
17.697 18.771 17.697 90.000 90.000 90.000
In UNIT-cell, number of atoms: 1 total: 1
Inverse Matrix is:
3.6868666641661440E-011 4.3498257084185574E-002 3.2623683150045192E-002
5.6505884006861837E-002 7.4878108971338455E-009 -1.1121110388113110E-008
4.1712071166990649E-010 3.0757911474099574E-002 -4.6136866669293619E-002
In SUPER-cell, number of atoms: 48 total: 48
POSCAR_STRCT atoms = 48
Too few atoms: 48 < 50. Increasing radius from 17 to 18
Generating solid with radius = 18
*** Generate a supercell from the current unitcell ***
The supercell is:
-2.0000000243098833E-008 17.697272020000003 -4.2800000006337768E-006
15.326286030000000 -9.0000000000000012E-008 10.837318079999999
10.217524140000000 9.9999999999999995E-008 -14.449761720000001
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
17.697 18.771 17.697 90.000 90.000 90.000
In UNIT-cell, number of atoms: 1 total: 1
Inverse Matrix is:
3.6868666641661440E-011 4.3498257084185574E-002 3.2623683150045192E-002
5.6505884006861837E-002 7.4878108971338455E-009 -1.1121110388113110E-008
4.1712071166990649E-010 3.0757911474099574E-002 -4.6136866669293619E-002
In SUPER-cell, number of atoms: 48 total: 48
POSCAR_STRCT atoms = 48
Too few atoms: 48 < 50. Increasing radius from 18 to 19
Generating solid with radius = 19
*** Generate a supercell from the current unitcell ***
The supercell is:
12.771905070000001 -13.272954049999999 3.6124415000000005
5.1087621300000006 1.3000000000000003E-007 -18.062201080000001
12.771905040000000 13.272953980000000 3.6124350799999991
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
18.771 18.771 18.771 90.000 90.000 90.000
In UNIT-cell, number of atoms: 1 total: 1
Inverse Matrix is:
3.6248545398221324E-002 1.4499410438644989E-002 3.6248545447379536E-002
-3.7670586817391841E-002 -1.2381368421971730E-008 3.7670591858423974E-002
1.0252637000365107E-002 -5.1263185308516417E-002 1.0252637556526055E-002
In SUPER-cell, number of atoms: 54 total: 54
POSCAR_STRCT atoms = 54
Accepted radius = 19 with 54 atoms
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/data/qhong7/qhong7/sluschi_auto/931de6fc-ac69-434d-8faa-6ad1694dc187/Cs/Dir_lammps
['Cs']
elements: ['Cs']
counts: [54]
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 1766.074250
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 2874.321640
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 3965.055220
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 5486.048940
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 4836.177840
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/931de6fc-ac69-434d-8faa-6ad1694dc187/Cs/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/931de6fc-ac69-434d-8faa-6ad1694dc187/Cs/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 0
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 0.00 K
Uncertainty = 2288.88 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 0.0000000000000000 2293.1397406168289
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 250.0 K
250, 250, 1
Adaptive temp step = 100
250
Start running job (temp, id) 250 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 736.626727
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/931de6fc-ac69-434d-8faa-6ad1694dc187/Cs/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/931de6fc-ac69-434d-8faa-6ad1694dc187/Cs/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 0
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 0 | 1 | 1
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 0.00 K
Uncertainty = 877.20 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 0.0000000000000000 877.77826747480481
250 0 1 1
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 125.0 K
125, 125, 1
Adaptive temp step = 100
125
Start running job (temp, id) 125 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -474.983682
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/931de6fc-ac69-434d-8faa-6ad1694dc187/Cs/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/931de6fc-ac69-434d-8faa-6ad1694dc187/Cs/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
125 | 1 | 0 | 1
250 | 0 | 1 | 1
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 125.55 K
Uncertainty = 816.31 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 125.54530785937501 815.94778228728467
125 1 0 1
250 0 1 1
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 125.00000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
125, 125, 4
Adaptive temp step = 100
125
Start running job (temp, id) 125 1100 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -466.158225
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 125 1200 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -404.335509
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 125 1300 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -362.972705
Converged!
Now running full trajectory...
Completed!
==============================
250, 250, 4
Adaptive temp step = 100
250
Start running job (temp, id) 250 1100 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 732.938472
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1200 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 695.580974
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1300 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 676.635710
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/931de6fc-ac69-434d-8faa-6ad1694dc187/Cs/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/931de6fc-ac69-434d-8faa-6ad1694dc187/Cs/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
125 | 4 | 0 | 4
250 | 2 | 2 | 4
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 384.12 K
Uncertainty = 271.00 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 382.71709481511743 270.08231322447898
125 4 0 4
250 2 2 4
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 125.00000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 1 MD duplicate(s) at 375.00000000000000 K
next job: 1 MD duplicate(s) at 375.00000000000000 K
125, 125, 4
Adaptive temp step = 100
125
250, 250, 4
Adaptive temp step = 100
250
375, 375, 1
Adaptive temp step = 100
375
Start running job (temp, id) 375 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 1458.385870
Converged!
Now running full trajectory...
Completed!
==============================
375, 375, 1
Adaptive temp step = 100
375
Wrote /data/qhong7/qhong7/sluschi_auto/931de6fc-ac69-434d-8faa-6ad1694dc187/Cs/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/931de6fc-ac69-434d-8faa-6ad1694dc187/Cs/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
125 | 4 | 0 | 4
250 | 2 | 2 | 4
375 | 0 | 1 | 1
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 314.77 K
Uncertainty = 197.38 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 314.87673932488633 198.40836174071808
125 4 0 4
250 2 2 4
375 0 1 1
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 125.00000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
125, 125, 4
Adaptive temp step = 100
125
250, 250, 4
Adaptive temp step = 100
250
250, 250, 4
Adaptive temp step = 100
250
375, 375, 4
Adaptive temp step = 100
375
Start running job (temp, id) 375 1100 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 1388.825240
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1200 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 1332.003640
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1300 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 1271.124080
Converged!
Now running full trajectory...
Completed!
==============================
250, 250, 4
Adaptive temp step = 100
250
375, 375, 4
Adaptive temp step = 100
375
Wrote /data/qhong7/qhong7/sluschi_auto/931de6fc-ac69-434d-8faa-6ad1694dc187/Cs/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/931de6fc-ac69-434d-8faa-6ad1694dc187/Cs/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
125 | 4 | 0 | 4
250 | 2 | 2 | 4
375 | 0 | 4 | 4
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 246.47 K
Uncertainty = 32.90 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 246.49790164201949 32.671439304343771
125 4 0 4
250 2 2 4
375 0 4 4
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 246.49790164201949 32.671439304343771
possibilities:
current fit
0 246.49790164201949 32.671439304343771
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 125.00000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 312.50000000000000 K
next job: 8 MD duplicate(s) at 250.00000000000000 K
125, 125, 4
Adaptive temp step = 100
125
250, 250, 4
Adaptive temp step = 100
250
250, 250, 4
Adaptive temp step = 100
250
375, 375, 4
Adaptive temp step = 100
375
312, 312, 4
Adaptive temp step = 100
312
Start running job (temp, id) 312 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 1148.634963
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 312 1100 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 1170.246768
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 312 1200 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 1120.178141
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 312 1300 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 1133.455514
Converged!
Now running full trajectory...
Completed!
==============================
250, 250, 8
Adaptive temp step = 100
250
Start running job (temp, id) 250 1400 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 699.045080
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1500 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 661.812588
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1600 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 591.080744
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1700 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 494.274526
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/931de6fc-ac69-434d-8faa-6ad1694dc187/Cs/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/931de6fc-ac69-434d-8faa-6ad1694dc187/Cs/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 18
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
125 | 4 | 0 | 4
250 | 2 | 6 | 8
312 | 0 | 4 | 4
375 | 0 | 4 | 4
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 221.48 K
Uncertainty = 26.57 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 221.48371653353900 26.676536746208736
125 4 0 4
250 2 6 8
312 0 4 4
375 0 4 4
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 221.48371653353900 26.676536746208736
possibilities:
current fit
0 221.48371653353900 26.676536746208736
possibilities:
MP accuracy achieved. Stopping code...
summary.out
======================================================================================================================================================
folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg
------ ---------------- ---------------- ----------- ------------------- ----------- ------------ ---------- ------------------ ------
1000/1 -0.699793 0.126590 988.492703 152.346554 1274.016785 0.00000205 up 2.560e-04 P1 (1)
125/1 -0.835401 0.015893 124.106398 120.390534 -306.554161 0.00000024 up 2.780e-07 P1 (1)
125/2 -0.834852 0.015843 123.713694 120.435245 -287.026082 0.00000031 up 7.790e-07 P1 (1)
125/3 -0.835176 0.015828 123.593083 120.352345 -286.364248 0.00000026 up 1.130e-06 P1 (1)
125/4 -0.835519 0.015951 124.556917 120.281953 -287.557376 0.00000024 up 1.310e-06 P1 (1)
1500/1 -0.675926 0.191714 1497.028095 153.009675 2143.126565 -0.00000098 down 3.720e-04 P1 (1)
2000/1 -0.645395 0.255421 1994.486810 155.476525 3345.382565 -0.00000104 down 3.980e-04 P1 (1)
250/1 -0.809601 0.032090 250.581280 125.708119 -75.909205 -0.00000087 down 6.910e-06 P1 (1)
250/2 -0.810767 0.032233 251.692434 126.206045 -210.923125 -0.00000122 down 1.020e-06 P1 (1)
250/3 -0.807960 0.032365 252.723879 128.075734 -385.433711 -0.00000128 down 1.930e-06 P1 (1)
250/4 -0.814614 0.032339 252.523875 124.077694 -109.636613 -0.00000138 down 5.800e-06 P1 (1)
250/5 -0.809325 0.032407 253.051277 125.523524 -42.040320 -0.00000032 down 8.660e-06 P1 (1)
250/6 -0.807797 0.032127 250.867270 126.618256 -186.202682 -0.00000043 down 7.120e-06 P1 (1)
250/7 -0.807532 0.031997 249.850882 126.692667 -252.561291 -0.00000021 down 3.600e-06 P1 (1)
250/8 -0.808239 0.032118 250.796609 126.064818 -143.398399 -0.00000017 down 4.290e-06 P1 (1)
312/1 -0.779789 0.039916 311.693026 134.790084 -95.699436 0.00000283 up 2.150e-05 P1 (1)
312/2 -0.786785 0.039386 307.554247 133.919755 -351.665438 0.00000107 up 1.250e-05 P1 (1)
312/3 -0.776704 0.039007 304.593209 135.030664 -10.478091 0.00000275 up 2.820e-05 P1 (1)
312/4 -0.787641 0.040325 314.881810 133.068149 -287.186855 0.00000172 up 5.460e-06 P1 (1)
375/1 -0.767443 0.047763 372.963295 139.964503 -224.162414 0.00000198 up 2.900e-05 P1 (1)
375/2 -0.766044 0.047216 368.693214 140.607616 -236.572652 0.00000303 up 2.970e-05 P1 (1)
375/3 -0.763547 0.047833 373.513531 141.884952 -248.946841 0.00000257 up 5.300e-05 P1 (1)
375/4 -0.766372 0.047597 371.669190 141.062009 -335.703854 0.00000164 up 3.760e-05 P1 (1)
500/1 -0.742351 0.063589 496.546597 147.075865 217.880340 0.00000395 up 5.640e-05 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/931de6fc-ac69-434d-8faa-6ad1694dc187/Cs/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/931de6fc-ac69-434d-8faa-6ad1694dc187/Cs/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 18
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
125 | 4 | 0 | 4
250 | 2 | 6 | 8
312 | 0 | 4 | 4
375 | 0 | 4 | 4
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 221.54 K
Uncertainty = 26.61 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/931de6fc-ac69-434d-8faa-6ad1694dc187/Cs/Dir_lammps/cost_table.out
Collected 49 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 24
Total log files (incl. subruns) = 49
Total wall time = 0:51:08
Total seconds = 3068
Total GPU hours = 0.85
====================================
Cs1 1.0 5.1087620400000002 0.0000000100000000 -1.8062207500000000 -2.5543810100000002 4.4243180200000003 -1.8062207500000000 -0.0000000300000000 -0.0000000400000000 5.4186601100000003 Cs 1 direct -0.0000000000000000 -0.0000000000000000 -0.0000000000000000 Cs
No output files have been received yet.