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:
11.015442729240291 -2.2030885458480585 -2.1999444542688282
2.2030885458480585 11.015442729240291 -2.1999444542688282
2.2030885458480580 2.2030885458480580 10.999722271344140
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.447 11.447 11.432 87.844 92.095 87.883
In UNIT-cell, number of atoms: 1 total: 1
Inverse Matrix is:
8.4297240827783781E-002 1.2968806281197506E-002 1.9453209421796260E-002
-1.9453209421796260E-002 8.4297240827783781E-002 1.2968806281197506E-002
-1.2987340892170187E-002 -1.9481011338255277E-002 8.4417715799106216E-002
In SUPER-cell, number of atoms: 35 total: 35
POSCAR_STRCT atoms = 35
Too few atoms: 35 < 50. Increasing radius from 11 to 12
Generating solid with radius = 12
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -13.199666725612969
8.8123541833922321 8.8123541833922321 0.0000000000000000
8.8123541833922321 -8.8123541833922321 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
13.200 12.463 12.463 90.000 90.000 90.000
In UNIT-cell, number of atoms: 1 total: 1
Inverse Matrix is:
0.0000000000000000 5.6738527480239082E-002 5.6738527480239082E-002
0.0000000000000000 5.6738527480239082E-002 -5.6738527480239082E-002
-7.5759488537659417E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 48 total: 48
POSCAR_STRCT atoms = 48
Too few atoms: 48 < 50. Increasing radius from 12 to 13
Generating solid with radius = 13
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -13.199666725612969
0.0000000000000000 13.218531275088349 0.0000000000000000
13.218531275088349 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
13.200 13.219 13.219 90.000 90.000 90.000
In UNIT-cell, number of atoms: 1 total: 1
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 7.5651369973652099E-002
0.0000000000000000 7.5651369973652099E-002 -0.0000000000000000
-7.5759488537659403E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 54 total: 54
POSCAR_STRCT atoms = 54
Accepted radius = 13 with 54 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/9099178c-fe34-45b3-adcf-2849accca07c/Ca/Dir_lammps
['Ca']
elements: ['Ca']
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 = 2708.710430
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 = 11718.697460
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 7310.014090
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 3469.828040
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 8725.517270
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 5432.848130
New scale = 1.04
==============================
Iteration 3
Current scale = 1.04
Pressure = 2062.670644
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 6240.992280
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = 3239.813419
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/9099178c-fe34-45b3-adcf-2849accca07c/Ca/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9099178c-fe34-45b3-adcf-2849accca07c/Ca/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1007.98 K
Uncertainty = 7593.41 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7590.0258227561899
500 1 0 1
1000 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1250.0000000000000 K
1250, 1250, 1
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 6083.978780
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 2472.583971
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/9099178c-fe34-45b3-adcf-2849accca07c/Ca/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9099178c-fe34-45b3-adcf-2849accca07c/Ca/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1007.98 K
Uncertainty = 7604.29 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7613.4551473272504
500 1 0 1
1000 1 0 1
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1125.0000000000000 K
1125, 1125, 1
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 569.626180
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/9099178c-fe34-45b3-adcf-2849accca07c/Ca/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9099178c-fe34-45b3-adcf-2849accca07c/Ca/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 0 | 1 | 1
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1014.72 K
Uncertainty = 3498.65 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1014.7184720000000 3501.6568843296286
500 1 0 1
1000 1 0 1
1125 0 1 1
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
1000, 1000, 4
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 3477.350900
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 4537.322910
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 5594.534160
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 1988.521654
Converged!
Now running full trajectory...
Completed!
==============================
1125, 1125, 4
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 480.810352
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 328.835888
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 1909.527794
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/9099178c-fe34-45b3-adcf-2849accca07c/Ca/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9099178c-fe34-45b3-adcf-2849accca07c/Ca/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 2 | 2 | 4
1125 | 2 | 2 | 4
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1037.36 K
Uncertainty = 2932.12 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1037.3628520000000 2929.4065757915860
500 1 0 1
1000 2 2 4
1125 2 2 4
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 1 MD duplicate(s) at 750.00000000000000 K
750, 750, 1
Adaptive temp step = 100
750
Start running job (temp, id) 750 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 8638.503980
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 4278.540420
Converged!
Now running full trajectory...
Completed!
==============================
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 2755.480680
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 3486.294360
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 2962.612010
Converged!
Now running full trajectory...
Completed!
==============================
750, 750, 1
Adaptive temp step = 100
750
Wrote /projects/bhin/hqj/sluschi_auto/9099178c-fe34-45b3-adcf-2849accca07c/Ca/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9099178c-fe34-45b3-adcf-2849accca07c/Ca/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
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
1000 | 2 | 2 | 4
1125 | 2 | 2 | 4
1250 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1035.59 K
Uncertainty = 2397.26 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1035.5931160000000 2401.3385994659425
500 1 0 1
750 1 0 1
1000 2 2 4
1125 2 2 4
1250 0 4 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 1 MD duplicate(s) at 875.00000000000000 K
875, 875, 1
Adaptive temp step = 100
875
Start running job (temp, id) 875 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 5399.332680
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 1498.909139
Converged!
Now running full trajectory...
Completed!
==============================
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
875, 875, 1
Adaptive temp step = 100
875
Wrote /projects/bhin/hqj/sluschi_auto/9099178c-fe34-45b3-adcf-2849accca07c/Ca/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9099178c-fe34-45b3-adcf-2849accca07c/Ca/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 1 | 0 | 1
1000 | 2 | 2 | 4
1125 | 2 | 2 | 4
1250 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1041.05 K
Uncertainty = 2314.17 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1041.0513445000001 2317.3555355109211
500 1 0 1
750 1 0 1
875 1 0 1
1000 2 2 4
1125 2 2 4
1250 0 4 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
875, 875, 4
Adaptive temp step = 100
875
Start running job (temp, id) 875 1100 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 2211.671300
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1200 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 1607.926012
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1300 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 2045.970720
Converged!
Now running full trajectory...
Completed!
==============================
1000, 1000, 4
Adaptive temp step = 100
1000
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
Wrote /projects/bhin/hqj/sluschi_auto/9099178c-fe34-45b3-adcf-2849accca07c/Ca/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9099178c-fe34-45b3-adcf-2849accca07c/Ca/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 4 | 0 | 4
1000 | 2 | 2 | 4
1125 | 2 | 2 | 4
1250 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1062.72 K
Uncertainty = 80.47 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1062.6335968084129 79.984278776791143
500 1 0 1
750 1 0 1
875 4 0 4
1000 2 2 4
1125 2 2 4
1250 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 1062.6335968084129 79.984278776791143
possibilities:
current fit
1 1062.6985506946626 79.805042350187449
possibilities:
500.00000000000000 2 0 2
1 1062.6648813251161 78.336874749624258
750.00000000000000 2 0 2
1 1063.1310668373922 73.531198912571753
750.00000000000000 2 0 2
1 1063.1074335350904 74.041326605731271
875.00000000000000 8 0 8
1 1072.0129754943180 60.178908463517480
875.00000000000000 6 2 8
1 1004.9875690859999 1367.8671497684641
1000.0000000000000 4 4 8
1 1047.6946516377436 76.655363091529310
1000.0000000000000 6 2 8
1 1097.6062988672693 63.948638907552350
1125.0000000000000 4 4 8
1 1081.0408031316065 83.845790001450965
1125.0000000000000 2 6 8
1 1023.4175609005375 51.334980644022949
1250.0000000000000 0 8 8
1 1040.9893504006461 53.037505988196699
1250.0000000000000 2 6 8
1 1161.0119000476941 259.19198860821604
1500.0000000000000 0 2 2
1 1056.4285078632086 68.627342356000938
1500.0000000000000 0 2 2
1 1056.8383660133552 68.762401596429285
2000.0000000000000 0 2 2
1 1058.8190521664492 71.832609661279747
625.00000000000000 4 0 4
1 1062.5942978572255 70.507230613698525
812.50000000000000 4 0 4
1 1066.8805481501574 62.306101996281363
937.50000000000000 3 1 4
1 1063.1924779236904 79.724477409310680
1062.5000000000000 2 2 4
1 1063.3470076899216 71.954819553252335
1187.5000000000000 1 3 4
1 1057.0919114416861 67.136382954054710
1375.0000000000000 0 4 4
1 1047.5687070694278 55.867133555519942
1750.0000000000000 0 4 4
1 1053.6749133258302 61.370128004146274
=== Find next job to run ===
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 2 MD duplicate(s) at 1500.0000000000000 K
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1500, 1500, 2
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 1623.138859
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/9099178c-fe34-45b3-adcf-2849accca07c/Ca/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9099178c-fe34-45b3-adcf-2849accca07c/Ca/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 4 | 0 | 4
1000 | 2 | 2 | 4
1125 | 2 | 2 | 4
1250 | 0 | 4 | 4
1500 | 0 | 2 | 2
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1056.38 K
Uncertainty = 68.78 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1056.5834591792084 68.747470253304400
500 1 0 1
750 1 0 1
875 4 0 4
1000 2 2 4
1125 2 2 4
1250 0 4 4
1500 0 2 2
2000 0 1 1
current fit
1 1056.5834591792084 68.747470253304400
possibilities:
current fit
1 1056.4996066785804 68.445554907527978
possibilities:
500.00000000000000 2 0 2
1 1056.7751669952961 68.046178590496908
750.00000000000000 2 0 2
1 1058.2146341433061 65.081530842141021
750.00000000000000 2 0 2
1 1058.2618808087198 65.566711251383879
875.00000000000000 8 0 8
1 1068.5073994467034 55.381332268105986
875.00000000000000 6 2 8
1 1028.6195607840832 130.26212589130071
1000.0000000000000 4 4 8
1 1041.7520343626481 64.662409684417042
1000.0000000000000 6 2 8
1 1092.5748928321789 55.636183282710839
1125.0000000000000 4 4 8
1 1073.7836811153061 68.766755331377126
1125.0000000000000 2 6 8
1 1023.5847466082635 50.045516565517232
1250.0000000000000 0 8 8
1 1040.8154710242959 51.801241622571162
1250.0000000000000 2 6 8
1 1100.0620819131641 110.62759020317409
1500.0000000000000 0 4 4
1 1051.9554012195251 60.038169850037072
1500.0000000000000 0 4 4
1 1051.9562820209669 60.354614013349369
2000.0000000000000 0 2 2
1 1055.7894563907396 65.480707546062305
625.00000000000000 4 0 4
1 1058.6361598264129 64.411665666761635
812.50000000000000 4 0 4
1 1063.1763388216173 58.038389784657554
937.50000000000000 3 1 4
1 1055.0382343982631 65.719611180300049
1062.5000000000000 2 2 4
1 1058.8563420860801 61.609232783930040
1187.5000000000000 1 3 4
1 1055.4728410475445 62.721040021493273
1375.0000000000000 0 4 4
1 1047.1818435455712 54.529777411814010
1750.0000000000000 0 4 4
1 1052.4373647643356 59.233363997139108
=== Find next job to run ===
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 8 MD duplicate(s) at 1125.0000000000000 K
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1125, 1125, 8
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1400 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 2904.438240
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1500 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 2934.914655
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1600 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 1364.395800
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1700 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 1005.370217
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/9099178c-fe34-45b3-adcf-2849accca07c/Ca/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9099178c-fe34-45b3-adcf-2849accca07c/Ca/Dir_lammps/summary.out
Collected 25 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 15
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 4 | 0 | 4
1000 | 2 | 2 | 4
1125 | 2 | 6 | 8
1250 | 0 | 4 | 4
1500 | 0 | 2 | 2
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1023.35 K
Uncertainty = 49.98 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1023.5911387013695 49.798616572771607
500 1 0 1
750 1 0 1
875 4 0 4
1000 2 2 4
1125 2 6 8
1250 0 4 4
1500 0 2 2
2000 0 1 1
current fit
1 1023.5911387013695 49.798616572771607
possibilities:
current fit
1 1023.5416355366219 50.038594336946488
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 -1.844277 0.129555 1011.644893 45.988859 -981.704486 -0.00000366 down 6.460e-07
1000/2 -1.845819 0.127454 995.240332 45.826642 -573.076896 -0.00000182 down 2.490e-07
1000/3 -1.817423 0.128717 1005.105644 46.887881 -1975.583992 -0.00000335 down 1.270e-05
1000/4 -1.782359 0.128170 1000.832815 46.911730 199.654956 -0.00000105 down 3.750e-05
1125/1 -1.753507 0.143401 1119.766185 47.801604 -437.740591 0.00000179 up 6.590e-05
1125/2 -1.824406 0.144871 1131.243600 45.836332 922.809634 -0.00000182 down 6.350e-09
1125/3 -1.827993 0.146781 1146.157730 45.982679 450.345661 -0.00000246 down 2.260e-07
1125/4 -1.761401 0.147373 1150.782935 47.917468 -863.724859 -0.00000125 down 2.410e-05
1125/5 -1.755670 0.143252 1118.600527 48.062170 -1179.024541 0.00000005 up 3.180e-05
1125/6 -1.773486 0.147397 1150.970005 47.717266 -1093.087961 -0.00000246 down 4.240e-05
1125/7 -1.749368 0.142069 1109.362577 47.953942 -380.637937 0.00000161 up 5.310e-05
1125/8 -1.755798 0.141468 1104.671920 47.699686 -242.870962 0.00000116 up 3.700e-05
1250/1 -1.718665 0.155273 1212.472335 48.942614 -1003.236710 0.00000270 up 4.200e-05
1250/2 -1.733171 0.161929 1264.447815 48.830257 -1408.779477 0.00000063 up 7.760e-05
1250/3 -1.718108 0.159910 1248.679240 48.992656 -1024.214309 0.00000227 up 7.440e-05
1250/4 -1.739455 0.159810 1247.901330 48.448371 -864.816076 0.00000270 up 5.570e-05
1500/1 -1.671355 0.188494 1471.883105 50.318166 -827.631409 0.00000042 up 5.760e-05
1500/2 -1.669618 0.190680 1488.954920 50.272463 -439.423071 0.00000296 up 1.050e-04
2000/1 -1.579634 0.254669 1988.620875 53.021120 521.258275 0.00000415 up 2.020e-04
500/1 -1.925000 0.064516 503.784845 43.685253 423.042162 -0.00000030 down 3.450e-08
750/1 -1.888065 0.095599 746.499474 44.537553 356.434619 -0.00000106 down 3.030e-07
875/1 -1.870041 0.110688 864.319874 44.728710 1232.282607 -0.00000103 down 6.750e-08
875/2 -1.870107 0.111503 870.687612 44.742892 1149.727334 -0.00000133 down 6.430e-08
875/3 -1.868252 0.109836 857.666150 44.741503 1252.315207 -0.00000069 down 3.520e-08
875/4 -1.868152 0.109271 853.257928 44.756187 1123.039219 -0.00000083 down 1.490e-07
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/9099178c-fe34-45b3-adcf-2849accca07c/Ca/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9099178c-fe34-45b3-adcf-2849accca07c/Ca/Dir_lammps/summary.out
Collected 25 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 15
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 4 | 0 | 4
1000 | 2 | 2 | 4
1125 | 2 | 6 | 8
1250 | 0 | 4 | 4
1500 | 0 | 2 | 2
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1023.39 K
Uncertainty = 49.88 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/9099178c-fe34-45b3-adcf-2849accca07c/Ca/Dir_lammps/cost_table.out
Collected 59 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 25
Total log files (incl. subruns) = 59
Total wall time = 2:38:26
Total seconds = 9506
Total GPU hours = 2.64
====================================
Ca1 1.0 -2.2030885458480580 2.2030885458480580 2.1999444542688282 2.2030885458480580 -2.2030885458480580 2.1999444542688282 2.2030885458480580 2.2030885458480580 -2.1999444542688282 Ca 1 direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 Ca
No output files have been received yet.